Gaussian 16 GINC-AMD15 RESH000620 Cl3-c54h18.plan opt ES64L-G16RevC.02 29-Sep-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 73 73 180 180 1998 (5D, 7F) CBSB1 72 72 C2V[C2(Cl),SGV(C54H18)] C2V[C2(Cl),SGV(C54H18)] RHF STO-3G FOpt #P opt EmpiricalDispersion=GD3BJ integral(grid=ultrafinegrid) GFInputpop=full IOP(3/74=-78) IOP(6/7=3) IOP(3/5=10) IOP(3/175=01217700) IOP(3/177=414500) IOP(3/178=4859300) SCF=YQC 684.0308 -1 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;73;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72/rA:73nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:0,1.4026,0;1.2147,.7013,0;1.2147,-.7013,0;0,-1.4026,0;-1.2147,-.7013,0;-1.2147,.7013,0;-2.4407,2.8129,0;-2.4415,1.4096,0;2.4407,-2.8129,0;-3.6658,3.5139,0;-4.855,2.803,0;3.6658,-3.5139,0;-1.2102,4.9317,0;-1.2157,3.5202,0;1.2102,-4.9317,0;1.2157,-3.5202,0;-2.4643,5.6133,0;-3.6291,4.9409,0;2.4643,-5.6133,0;3.6291,-4.9409,0;0,5.6061,0;-4.855,-2.803,0;2.4407,2.8129,0;2.4415,1.4096,0;-2.4407,-2.8129,0;-2.4415,-1.4096,0;1.2157,3.5202,0;0,2.8192,0;-1.2157,-3.5202,0;0,-2.8192,0;3.6291,4.9409,0;3.6658,3.5139,0;-3.6291,-4.9409,0;-3.6658,-3.5139,0;2.4643,5.6133,0;1.2102,4.9317,0;-2.4643,-5.6133,0;-1.2102,-4.9317,0;4.8761,-1.4178,0;4.855,-2.803,0;-4.8761,1.4178,0;3.6564,-.7073,0;2.4415,-1.4096,0;-3.6564,.7073,0;6.0935,.6725,0;6.0935,-.6725,0;-6.0935,-.6725,0;-6.0935,.6725,0;4.8761,1.4178,0;3.6564,.7073,0;-4.8761,-1.4178,0;-3.6564,-.7073,0;4.855,2.803,0;0,-5.6061,0;4.5663,5.4776,0;-4.5663,-5.4776,0;7.0268,1.2157,0;-7.0268,-1.2157,0;5.791,3.3434,0;0,-6.6868,0;-2.4606,6.6933,0;2.4606,-6.6933,0;0,6.6868,0;-5.791,-3.3434,0;2.4606,6.6933,0;-2.4606,-6.6933,0;5.791,-3.3434,0;7.0268,-1.2157,0;-7.0268,1.2157,0;-5.791,3.3434,0;-4.5663,5.4776,0;4.5663,-5.4776,0;8.6467,0,0; g16 Output=Cl3-c54h18.plan.log nproc=64 mem = 124GB chk=Cl3-c54h18.plan.chk #P opt EmpiricalDispersion=GD3BJ integral(grid=ultrafinegrid) GFInput 1/18=20,19=15,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=10,11=9,24=10,25=1,30=1,71=1,74=-78,75=-5,124=41,175=1217700,177=414500,178=4859300/1,2,3 4//1 5/5=2,8=4,13=1,38=1/8,2,8 6/7=3,28=1/1 7//1,2,3,16 1/18=20,19=15/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=10,11=9,25=1,30=1,71=1,74=-78,75=-5,124=41,175=1217700,177=414500,178=4859300/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=4,13=1,38=1/8,2,8 7//1,2,3,16 1/18=20,19=15/3(-5) 2/9=110/2 6/7=3,19=2,28=1/1 99/9=1/99 Cl3-c54h18.plan opt 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 34.9688527 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -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 -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 -0.0000000 (Enter /prod/precompiled/gaussian/16c2/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 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 15 15 16 17 17 18 19 19 20 21 21 22 22 22 23 23 23 24 25 25 25 26 27 27 29 29 31 31 31 32 33 33 33 35 35 37 37 38 39 39 39 40 41 41 42 42 44 45 45 45 46 47 47 47 48 49 49 51 53 54 57 68 2 6 28 3 24 4 43 5 30 6 26 8 8 10 14 44 12 16 43 11 18 41 70 20 40 14 17 21 28 16 19 54 30 18 61 71 20 62 72 36 63 34 51 64 24 27 32 50 26 29 34 52 28 36 30 38 32 35 55 53 34 37 56 36 65 38 66 54 40 42 46 67 44 48 43 50 52 46 49 57 68 48 51 58 69 50 53 52 59 60 73 73 1.4026 1.4026 1.4167 1.4026 1.4167 1.4026 1.4167 1.4026 1.4167 1.4026 1.4167 1.4167 1.4033 1.4115 1.4145 1.4033 1.4115 1.4145 1.4033 1.3855 1.4274 1.3855 1.0807 1.4274 1.3855 1.4115 1.4274 1.3855 1.4033 1.4115 1.4274 1.3855 1.4033 1.345 1.0799 1.0799 1.345 1.0799 1.0799 1.3855 1.0807 1.3855 1.3855 1.0807 1.4033 1.4145 1.4115 1.4033 1.4033 1.4145 1.4115 1.4033 1.4033 1.4115 1.4033 1.4115 1.4274 1.345 1.0799 1.3855 1.4274 1.345 1.0799 1.4274 1.0799 1.4274 1.0799 1.3855 1.3855 1.4115 1.4274 1.0807 1.4115 1.4274 1.4033 1.4145 1.4145 1.345 1.4274 1.0799 1.0799 1.345 1.4274 1.0799 1.0799 1.4115 1.3855 1.4115 1.0807 1.0807 2.0253 2.0253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 8 8 10 6 6 7 12 12 16 7 7 11 10 10 41 9 9 20 14 14 17 7 7 13 16 16 19 9 9 15 13 13 18 10 10 17 15 15 20 12 12 19 13 13 36 34 34 51 24 24 27 2 2 23 26 26 29 5 5 25 23 23 28 1 1 14 25 25 30 4 4 16 32 32 35 23 23 31 34 34 37 22 22 25 31 31 36 21 21 27 33 33 38 29 29 37 40 40 42 12 12 39 11 11 44 39 39 43 3 3 9 8 8 41 46 46 49 39 39 45 48 48 51 41 41 47 45 45 50 24 24 42 22 22 47 26 26 44 32 32 49 15 15 38 45 46 57 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 57 68 73 6 28 28 3 24 24 4 43 43 5 30 30 6 26 26 5 8 8 10 14 14 7 44 44 16 43 43 11 18 18 41 70 70 20 40 40 17 21 21 13 28 28 19 54 54 15 30 30 18 61 61 17 71 71 20 62 62 19 72 72 36 63 63 51 64 64 27 32 32 23 50 50 29 34 34 25 52 52 28 36 36 14 27 27 30 38 38 16 29 29 35 55 55 31 53 53 37 56 56 25 33 33 36 65 65 27 35 35 38 66 66 37 54 54 42 46 46 39 67 67 44 48 48 43 50 50 9 42 42 41 52 52 49 57 57 45 68 68 51 58 58 47 69 69 50 53 53 42 49 49 47 52 52 44 51 51 49 59 59 38 60 60 73 73 68 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 119.7442 120.0334 120.2224 119.9665 119.9666 120.0669 120.2224 119.7442 120.0334 119.3519 118.3035 122.3446 121.7409 119.1296 119.1296 118.3035 119.3519 122.3446 118.3035 119.3519 122.3446 120.2224 120.0334 119.7442 118.3035 119.3519 122.3446 120.2224 120.0334 119.7442 121.4741 118.3277 120.1982 121.4742 118.3277 120.1982 121.4741 118.3277 120.1982 121.4742 118.3277 120.1982 121.7408 119.1296 119.1296 121.7409 119.1296 119.1296 120.0334 119.7442 120.2224 119.9665 119.9666 120.0669 120.0334 119.7442 120.2224 119.9665 119.9666 120.0669 120.0334 120.2224 119.7442 119.9666 119.9666 120.0669 120.0334 120.2224 119.7442 119.9666 119.9666 120.0669 121.4742 118.3277 120.1982 118.3035 119.3519 122.3446 121.4742 118.3277 120.1982 119.3519 122.3446 118.3035 121.4741 120.1982 118.3277 119.3519 122.3446 118.3035 121.4741 120.1982 118.3277 118.3035 119.3519 122.3446 119.3519 122.3446 118.3035 121.7409 119.1296 119.1296 119.3519 122.3446 118.3035 119.7442 120.2224 120.0334 119.9665 119.9666 120.0669 119.7442 120.0334 120.2224 121.4741 120.1981 118.3277 121.4741 118.3277 120.1981 121.4741 120.1981 118.3277 121.4741 118.3277 120.1981 118.3035 122.3446 119.3519 120.0334 119.7442 120.2224 122.3446 119.3519 118.3035 120.0334 119.7442 120.2224 121.7409 119.1296 119.1296 121.7408 119.1296 119.1296 112.9131 112.9131 73.7775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 6 6 28 28 2 2 28 28 2 2 6 6 1 1 24 24 1 1 3 3 2 2 43 43 2 2 4 4 3 3 30 30 3 3 5 5 4 4 26 26 4 4 6 6 1 1 5 5 10 10 14 14 8 8 14 14 8 8 10 10 6 6 7 7 16 16 43 43 12 12 43 43 12 12 16 16 7 7 18 18 7 7 11 11 10 10 70 70 9 9 40 40 9 9 20 20 17 17 21 21 14 14 21 21 14 14 17 17 7 7 13 13 19 19 54 54 16 16 54 54 16 16 19 19 9 9 15 15 13 13 61 61 15 15 62 62 13 13 63 63 51 51 64 64 34 34 64 64 27 27 32 32 24 24 32 32 24 24 27 27 2 2 23 23 29 29 34 34 26 26 34 34 26 26 29 29 5 5 25 25 23 23 36 36 23 23 28 28 25 25 38 38 25 25 30 30 35 35 55 55 32 32 55 55 23 23 31 31 37 37 56 56 34 34 56 56 31 31 65 65 33 33 66 66 29 29 37 37 42 42 46 46 40 40 46 46 40 40 42 42 11 11 48 48 11 11 44 44 39 39 50 50 39 39 43 43 8 8 41 41 49 49 57 57 46 46 57 57 46 49 39 45 51 51 58 58 48 48 58 58 45 45 53 53 45 45 50 50 22 22 47 47 45 46 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 35 35 35 35 37 37 37 37 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 44 44 44 44 45 45 45 45 45 45 45 45 45 45 46 46 47 47 47 47 47 47 47 47 49 49 49 49 49 49 49 49 51 51 51 51 57 68 2 2 2 2 6 6 6 6 28 28 28 28 3 3 3 3 24 24 24 24 4 4 4 4 43 43 43 43 5 5 5 5 30 30 30 30 6 6 6 6 26 26 26 26 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 44 44 44 44 12 12 12 12 16 16 16 16 43 43 43 43 11 11 11 11 18 18 18 18 41 41 41 41 20 20 20 20 40 40 40 40 14 14 14 14 17 17 17 17 21 21 21 21 28 28 28 28 16 16 16 16 19 19 19 19 54 54 54 54 30 30 30 30 18 18 18 18 20 20 20 20 36 36 36 36 34 34 34 34 51 51 51 51 24 24 24 24 27 27 27 27 32 32 32 32 50 50 50 50 26 26 26 26 29 29 29 29 34 34 34 34 52 52 52 52 28 28 28 28 36 36 36 36 30 30 30 30 38 38 38 38 32 32 32 32 35 35 35 35 53 53 53 53 34 34 34 34 37 37 37 37 36 36 36 36 38 38 38 38 54 54 54 54 40 40 40 40 42 42 42 42 46 46 46 46 44 44 44 44 48 48 48 48 43 43 43 43 50 50 50 50 52 52 52 52 46 46 46 46 49 49 49 49 57 57 68 68 48 48 48 48 51 51 51 51 50 50 50 50 53 53 53 53 52 52 52 52 73 73 3 24 3 24 5 8 5 8 14 27 14 27 4 43 4 43 23 50 23 50 5 30 5 30 9 42 9 42 6 26 6 26 16 29 16 29 1 8 1 8 25 52 25 52 7 44 7 44 6 44 6 44 11 18 11 18 13 28 13 28 41 52 41 52 20 40 20 40 15 30 15 30 3 42 3 42 41 70 41 70 17 71 17 71 44 48 44 48 19 72 19 72 39 67 39 67 7 28 7 28 18 61 18 61 36 63 36 63 1 27 1 27 9 30 9 30 20 62 20 62 38 60 38 60 4 29 4 29 10 71 10 71 12 72 12 72 27 35 27 35 25 33 25 33 47 52 47 52 2 50 2 50 28 36 28 36 31 53 31 53 42 49 42 49 5 52 5 52 30 38 30 38 22 33 22 33 44 51 44 51 1 14 1 14 21 35 21 35 4 16 4 16 37 54 37 54 23 53 23 53 36 65 36 65 49 59 49 59 22 25 22 25 38 66 38 66 21 27 21 27 29 54 29 54 15 60 15 60 12 67 12 67 43 50 43 50 45 68 45 68 8 52 8 52 47 69 47 69 3 9 3 9 24 49 24 49 26 51 26 51 39 68 39 68 50 53 50 53 73 73 73 73 41 69 41 69 22 52 22 52 24 42 24 42 32 59 32 59 26 44 26 44 68 57 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 0.0 180.0 0.0 180.0 180.0 0.0 0.0 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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 0.10000e-02 0.10000e-05 F 802 338 348 789 A1 A2 B1 B2 689 311 319 679 A1 A2 B1 B2 3037 2277 6896.2660772930 37 3.89e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE0DH ExCW=0 ScaHFX= 0.500000 ScaDFX= 0.500000 0.500000 0.875000 0.875000 ScalE2= 0.125000 0.125000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1998 RedAO= T EigKep= 1.15D-06 NBF= 689 311 319 679 NBsUse= 1928 1.00D-06 EigRej= 9.81D-07 NBFU= 658 310 319 641 Berny optimization. local minimum Step number 10 out of a maximum of 438 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.00667 0.01580 0.01768 0.01850 0.01858 0.01859 0.01873 0.01901 0.01913 0.01919 0.01925 0.01927 0.01929 0.01929 0.01936 0.01953 0.01953 0.01959 0.01961 0.01962 0.01965 0.01973 0.01973 0.01974 0.01974 0.01975 0.01977 0.01982 0.01985 0.01985 0.01985 0.01992 0.01993 0.01994 0.01995 0.02000 0.02008 0.02010 0.02012 0.02027 0.02029 0.02032 0.02039 0.02082 0.02094 0.02143 0.02152 0.02161 0.02176 0.02201 0.02209 0.02213 0.02213 0.02219 0.02220 0.02227 0.02227 0.02227 0.02229 0.02281 0.02281 0.02281 0.02281 0.02281 0.02281 0.02426 0.02431 0.02434 0.02437 0.02438 0.06359 0.07398 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16012 0.16026 0.17250 0.22526 0.22535 0.22548 0.22548 0.22559 0.22653 0.23533 0.23538 0.23573 0.23616 0.23665 0.23713 0.24441 0.24559 0.24576 0.24701 0.24723 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25003 0.25268 0.26725 0.30978 0.31532 0.31651 0.31716 0.32026 0.32110 0.32308 0.32382 0.32534 0.34252 0.34611 0.34656 0.34708 0.35900 0.35905 0.35905 0.35905 0.35905 0.35910 0.35989 0.36001 0.36001 0.36001 0.36001 0.36001 0.36001 0.36001 0.36001 0.36006 0.36145 0.36473 0.36955 0.36992 0.38675 0.38720 0.38740 0.40522 0.40529 0.40961 0.40991 0.40995 0.41039 0.41103 0.41107 0.41235 0.41472 0.41598 0.41985 0.42039 0.42041 0.42475 0.42486 0.42504 0.42529 0.42530 0.42579 0.42872 0.43103 0.43267 0.43443 0.43464 0.43562 0.43825 0.44121 0.44121 0.44223 0.44235 0.44454 0.44840 0.44898 0.45012 0.45124 0.46740 0.46892 0.46907 0.46908 0.46911 0.47108 0.47688 0.47708 0.47713 0.47739 0.47745 0.48067 0.52642 0.53975 0.54187 0.54325 0.54419 0.54503 -3.35618549e-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 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 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 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 2.65126 2.65167 2.67753 2.65210 2.67755 2.65126 2.67755 2.65167 2.67753 2.65044 2.67792 2.67792 2.65375 2.66840 2.67398 2.65305 2.66892 2.67176 2.65036 2.62010 2.69733 2.61837 2.04305 2.69876 2.61728 2.66707 2.69677 2.62038 2.65273 2.66994 2.69917 2.61852 2.65351 2.54227 2.04154 2.04137 2.54150 2.04128 2.04102 2.61852 2.04309 2.62010 2.61837 2.04305 2.65036 2.67176 2.66892 2.65201 2.65375 2.67398 2.66840 2.65305 2.65351 2.66994 2.65273 2.66707 2.69876 2.54150 2.04102 2.61728 2.69733 2.54227 2.04137 2.69917 2.04128 2.69677 2.04154 2.62038 2.62427 2.67082 2.69273 2.04171 2.66854 2.69819 2.65201 2.67030 2.67374 2.54363 2.69273 2.04573 2.04573 2.54132 2.69819 2.04147 2.04147 2.67082 2.62427 2.66854 2.04171 2.04309 4.99168 4.99168 2.09501 2.09375 2.09443 2.09395 2.09590 2.09333 2.09395 2.09333 2.09590 2.09501 2.09375 2.09443 2.09423 2.09455 2.09441 2.09423 2.09455 2.09441 2.08980 2.09461 2.09877 2.09365 2.09402 2.09551 2.10044 2.08660 2.09615 2.08313 2.06407 2.13598 2.12453 2.07919 2.07947 2.06147 2.08638 2.13533 2.06368 2.08299 2.13652 2.09846 2.09532 2.08940 2.06391 2.08228 2.13699 2.09836 2.09574 2.08909 2.12192 2.06321 2.09806 2.11947 2.06430 2.09942 2.11912 2.06424 2.09982 2.12306 2.06070 2.09942 2.12578 2.07875 2.07865 2.12453 2.07919 2.07947 2.09615 2.08660 2.10044 2.09229 2.09494 2.09596 2.09461 2.08980 2.09877 2.09365 2.09402 2.09551 2.09574 2.09836 2.08909 2.09381 2.09255 2.09683 2.09532 2.09846 2.08940 2.09255 2.09381 2.09683 2.12306 2.06070 2.09942 2.06147 2.08638 2.13533 2.11947 2.06430 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2.62427 2.67083 2.69273 2.04171 2.66854 2.69819 2.65202 2.67027 2.67374 2.54363 2.69273 2.04573 2.04573 2.54132 2.69819 2.04147 2.04147 2.67083 2.62427 2.66854 2.04171 2.04309 4.99022 4.99022 2.09500 2.09375 2.09443 2.09396 2.09590 2.09332 2.09396 2.09332 2.09590 2.09500 2.09375 2.09443 2.09423 2.09455 2.09441 2.09423 2.09455 2.09441 2.08980 2.09461 2.09877 2.09365 2.09402 2.09551 2.10042 2.08661 2.09615 2.08313 2.06408 2.13597 2.12453 2.07919 2.07947 2.06148 2.08638 2.13533 2.06368 2.08298 2.13652 2.09846 2.09532 2.08941 2.06391 2.08229 2.13699 2.09837 2.09573 2.08908 2.12192 2.06321 2.09806 2.11946 2.06430 2.09942 2.11912 2.06424 2.09983 2.12306 2.06069 2.09943 2.12578 2.07875 2.07865 2.12453 2.07919 2.07947 2.09615 2.08661 2.10042 2.09228 2.09494 2.09596 2.09461 2.08980 2.09877 2.09365 2.09402 2.09551 2.09573 2.09837 2.08908 2.09381 2.09254 2.09683 2.09532 2.09846 2.08941 2.09254 2.09381 2.09683 2.12306 2.06069 2.09943 2.06148 2.08638 2.13533 2.11946 2.06430 2.09942 2.08313 2.13597 2.06408 2.11912 2.09983 2.06424 2.08229 2.13699 2.06391 2.12192 2.09806 2.06321 2.06368 2.08298 2.13652 2.07433 2.13291 2.07595 2.12714 2.08655 2.06949 2.08366 2.13587 2.06366 2.09595 2.09232 2.09492 2.09228 2.09494 2.09596 2.08974 2.09475 2.09869 2.11492 2.04781 2.12046 2.11492 2.12046 2.04781 2.12083 2.09882 2.06353 2.12083 2.06353 2.09882 2.07595 2.13291 2.07433 2.09492 2.09595 2.09232 2.13587 2.08366 2.06366 2.09475 2.08974 2.09869 2.12714 2.08655 2.06949 2.12578 2.07865 2.07875 2.20555 2.20555 0.91806 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001554 0.000067 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.678034e-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 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 13 14 15 15 15 16 17 17 18 19 19 20 21 21 22 22 22 23 23 23 24 25 25 25 26 27 27 29 29 31 31 31 32 33 33 33 35 35 37 37 38 39 39 39 40 41 41 42 42 44 45 45 45 46 47 47 47 48 49 49 51 53 54 57 68 2 6 28 3 24 4 43 5 30 6 26 8 8 10 14 44 12 16 43 11 18 41 70 20 40 14 17 21 28 16 19 54 30 18 61 71 20 62 72 36 63 34 51 64 24 27 32 50 26 29 34 52 28 36 30 38 32 35 55 53 34 37 56 36 65 38 66 54 40 42 46 67 44 48 43 50 52 46 49 57 68 48 51 58 69 50 53 52 59 60 73 73 1.403 1.4032 1.4169 1.4034 1.4169 1.403 1.4169 1.4032 1.4169 1.4026 1.4171 1.4171 1.4043 1.4121 1.415 1.4039 1.4123 1.4138 1.4025 1.3865 1.4274 1.3856 1.0811 1.4281 1.385 1.4114 1.4271 1.3866 1.4038 1.4129 1.4283 1.3857 1.4042 1.3453 1.0803 1.0802 1.3449 1.0802 1.0801 1.3857 1.0812 1.3865 1.3856 1.0811 1.4025 1.4138 1.4123 1.4034 1.4043 1.415 1.4121 1.4039 1.4042 1.4129 1.4038 1.4114 1.4281 1.3449 1.0801 1.385 1.4274 1.3453 1.0802 1.4283 1.0802 1.4271 1.0803 1.3866 1.3887 1.4133 1.4249 1.0804 1.4121 1.4278 1.4034 1.4131 1.4149 1.346 1.4249 1.0826 1.0826 1.3448 1.4278 1.0803 1.0803 1.4133 1.3887 1.4121 1.0804 1.0812 2.6415 2.6415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 8 8 10 6 6 7 12 12 16 7 7 11 10 10 41 9 9 20 14 14 17 7 7 13 16 16 19 9 9 15 13 13 18 10 10 17 15 15 20 12 12 19 13 13 36 34 34 51 24 24 27 2 2 23 26 26 29 5 5 25 23 23 28 1 1 14 25 25 30 4 4 16 32 32 35 23 23 31 34 34 37 22 22 25 31 31 36 21 21 27 33 33 38 29 29 37 40 40 42 12 12 39 11 11 44 39 39 43 3 3 9 8 8 41 46 46 49 39 39 45 48 48 51 41 41 47 45 45 50 24 24 42 22 22 47 26 26 44 32 32 49 15 15 38 45 46 57 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 53 53 53 54 54 54 57 68 73 6 28 28 3 24 24 4 43 43 5 30 30 6 26 26 5 8 8 10 14 14 7 44 44 16 43 43 11 18 18 41 70 70 20 40 40 17 21 21 13 28 28 19 54 54 15 30 30 18 61 61 17 71 71 20 62 62 19 72 72 36 63 63 51 64 64 27 32 32 23 50 50 29 34 34 25 52 52 28 36 36 14 27 27 30 38 38 16 29 29 35 55 55 31 53 53 37 56 56 25 33 33 36 65 65 27 35 35 38 66 66 37 54 54 42 46 46 39 67 67 44 48 48 43 50 50 9 42 42 41 52 52 49 57 57 45 68 68 51 58 58 47 69 69 50 53 53 42 49 49 47 52 52 44 51 51 49 59 59 38 60 60 73 73 68 120.035 119.9629 120.0021 119.9747 120.0864 119.9389 119.9747 119.9389 120.0864 120.035 119.9629 120.0021 119.9903 120.0088 120.0009 119.9903 120.0088 120.0009 119.7367 120.0125 120.2509 119.9573 119.9786 120.0641 120.3461 119.5536 120.1003 119.3547 118.2628 122.3825 121.7266 119.1287 119.1447 118.1138 119.5406 122.3456 118.2399 119.3466 122.4135 120.2331 120.0529 119.7141 118.2536 119.306 122.4404 120.2273 120.0769 119.6958 121.5769 118.2133 120.2098 121.4364 118.2756 120.288 121.4168 118.2722 120.3111 121.6425 118.0697 120.2879 121.7983 119.1038 119.0979 121.7266 119.1287 119.1447 120.1003 119.5536 120.3461 119.8793 120.0312 120.0895 120.0125 119.7367 120.2509 119.9573 119.9786 120.0641 120.0769 120.2273 119.6958 119.9665 119.8942 120.1393 120.0529 120.2331 119.7141 119.8942 119.9665 120.1393 121.6425 118.0697 120.2879 118.1138 119.5406 122.3456 121.4364 118.2756 120.288 119.3547 122.3825 118.2628 121.4168 120.3111 118.2722 119.306 122.4404 118.2536 121.5769 120.2098 118.2133 118.2399 119.3466 122.4135 118.8501 122.2054 118.9445 121.8764 119.5501 118.5734 119.3847 122.3765 118.2387 120.0898 119.8803 120.0299 119.8793 120.0312 120.0895 119.7332 120.0205 120.2463 121.1751 117.3325 121.4924 121.1751 121.4924 117.3325 121.5149 120.2535 118.2316 121.5149 118.2316 120.2535 118.9445 122.2054 118.8501 120.0299 120.0898 119.8803 122.3765 119.3847 118.2387 120.0205 119.7332 120.2463 121.8764 119.5501 118.5734 121.7983 119.0979 119.1038 126.3746 126.3746 52.5859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 6 6 28 28 2 2 28 28 2 2 6 6 1 1 24 24 1 1 3 3 2 2 43 43 2 2 4 4 3 3 30 30 3 3 5 5 4 4 26 26 4 4 6 6 1 1 5 5 10 10 14 14 8 8 14 14 8 8 10 10 6 6 7 7 16 16 43 43 12 12 43 43 12 12 16 16 7 7 18 18 7 7 11 11 10 10 70 70 9 9 40 40 9 9 20 20 17 17 21 21 14 14 21 21 14 14 17 17 7 7 13 13 19 19 54 54 16 16 54 54 16 16 19 19 9 9 15 15 13 13 61 61 15 15 62 62 13 13 63 63 51 51 64 64 34 34 64 64 27 27 32 32 24 24 32 32 24 24 27 27 2 2 23 23 29 29 34 34 26 26 34 34 26 26 29 29 5 5 25 25 23 23 36 36 23 23 28 28 25 25 38 38 25 25 30 30 35 35 55 55 32 32 55 55 23 23 31 31 37 37 56 56 34 34 56 56 31 31 65 65 33 33 66 66 29 29 37 37 42 42 46 46 40 40 46 46 40 40 42 42 11 11 48 48 11 11 44 44 39 39 50 50 39 39 43 43 8 8 41 41 49 49 57 57 46 46 57 57 46 49 39 45 51 51 58 58 48 48 58 58 45 45 53 53 45 45 50 50 22 22 47 47 45 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 31 31 31 31 31 31 31 31 32 32 32 32 33 33 33 33 33 33 33 33 35 35 35 35 37 37 37 37 38 38 38 38 39 39 39 39 39 39 39 39 39 39 39 39 41 41 41 41 41 41 41 41 42 42 42 42 42 42 42 42 44 44 44 44 45 45 45 45 45 45 45 45 45 45 46 46 47 47 47 47 47 47 47 47 49 49 49 49 49 49 49 49 51 51 51 51 57 2 2 2 2 6 6 6 6 28 28 28 28 3 3 3 3 24 24 24 24 4 4 4 4 43 43 43 43 5 5 5 5 30 30 30 30 6 6 6 6 26 26 26 26 8 8 8 8 8 8 8 8 10 10 10 10 14 14 14 14 44 44 44 44 12 12 12 12 16 16 16 16 43 43 43 43 11 11 11 11 18 18 18 18 41 41 41 41 20 20 20 20 40 40 40 40 14 14 14 14 17 17 17 17 21 21 21 21 28 28 28 28 16 16 16 16 19 19 19 19 54 54 54 54 30 30 30 30 18 18 18 18 20 20 20 20 36 36 36 36 34 34 34 34 51 51 51 51 24 24 24 24 27 27 27 27 32 32 32 32 50 50 50 50 26 26 26 26 29 29 29 29 34 34 34 34 52 52 52 52 28 28 28 28 36 36 36 36 30 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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 1 Grimme-D3(BJ) -0.1396014192 C54H18Cl(1-) C2V 4 C2V 4 C2 2 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 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 0 684.0308 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2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 13 4PZ 14 5S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 13 4PZ 14 5S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 13 4PZ 14 5S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 13 4PZ 14 5S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 13 4PZ 14 5S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 13 4PZ 14 5S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 13 4PZ 14 5S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 13 4PZ 14 5S 15 5PX 16 5PY 17 5PZ 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 13 4PZ 14 5S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 13 4PZ 14 5S 15 5PX 16 5PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 13 4PZ 14 5S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 13 4PZ 14 5S 15 5PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 13 4PZ 14 5S 15 5PX 16 5PY 17 5PZ 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 13 4PZ 14 5S 15 5PX 16 5PY 17 5PZ 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 3 2PX 1 0.0000 0.0000 -26.6268 26.6268 -332.1214 -298.9866 -554.9398 -0.0000 -0.0000 0.0000 63.2278 96.3627 -159.5906 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -2218.7213 0.0000 0.0000 3.3731 0.0000 -0.0000 23.2557 0.0000 -385.6354 -19079.9046 -44881.6478 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -3844.6448 -4967.2533 -7362.3669 -0.0000 -0.0000 -0.0000 C54H18Cl(1-) C2V 4 C2V 4 C2 2 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 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 0 684.0308 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;73;55;56;57;58;59;60;61;62;63;64;65;66;67;68;69;70;71;72/rA:73nC0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0Cl0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:0,1.4027,-.4482;0,.7017,.7672;0,-.7017,.7672;0,-1.4027,-.4482;0,-.7013,-1.6635;0,.7013,-1.6635;0,2.8141,-2.8897;0,1.4098,-2.8907;0,-2.8114,1.9935;0,3.5155,-4.1152;0,2.8042,-5.3054;0,-3.5093,3.2214;0,4.9323,-1.6573;0,3.521,-1.6639;0,-4.932,.765;0,-3.5192,.7696;0,5.6134,-2.9114;0,4.9423,-4.0774;0,-5.6123,2.021;0,-4.9369,3.184;0,5.6063,-.4455;0,-2.8042,-5.3054;0,2.8114,1.9935;0,1.4089,1.995;0,-2.8141,-2.8897;0,-1.4098,-2.8907;0,3.5192,.7696;0,2.8196,-.4479;0,-3.521,-1.6639;0,-2.8196,-.4479;0,4.9369,3.184;0,3.5093,3.2214;0,-4.9423,-4.0774;0,-3.5155,-4.1152;0,5.6123,2.021;0,4.932,.765;0,-5.6134,-2.9114;0,-4.9323,-1.6573;0,-1.4106,4.4354;0,-2.7991,4.4105;0,1.4188,-5.3262;0,-.7065,3.21;0,-1.4089,1.995;0,.7074,-4.1063;0,.673,5.6546;0,-.673,5.6546;0,-.6724,-6.5434;0,.6724,-6.5434;0,1.4106,4.4354;0,.7065,3.21;0,-1.4188,-5.3262;0,-.7074,-4.1063;0,2.7991,4.4105;0,-5.6063,-.4455;0,5.4699,4.1234;0,-5.4791,-5.0149;0,1.1701,6.6163;0,-1.2167,-7.4766;0,3.3328,5.3499;0,-6.6875,-.4451;0,6.6937,-2.9059;0,-6.6924,2.0178;0,6.6875,-.4451;0,-3.3449,-6.2416;0,6.6924,2.0178;0,-6.6937,-2.9059;0,-3.3328,5.3499;0,-1.1701,6.6163;0,1.2167,-7.4766;0,3.3449,-6.2416;0,5.4791,-5.0149;0,-5.4699,4.1234;0,0,8.9845; 0.0674755 0.0483196 0.0281565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 2203 2200 2203 2203 2203 MxSgAt= 73 MxSgA2= 73. 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 NBasis= 1998 RedAO= T EigKep= 1.02D-06 NBF= 689 311 319 679 NBsUse= 1929 1.00D-06 EigRej= 9.05D-07 NBFU= 658 310 319 642 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 2197 2197 2197 2197 2197 MxSgAt= 73 MxSgA2= 73. 1 = 3.60D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 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0.000231118 0.001076288 -0.000000000 -0.000367841 -0.000407246 0.000000000 -0.022227014 0.017991199 -0.000000000 -0.022227014 -0.017991199 -0.000000000 0.000123551 0.000552093 0.000000000 0.000123551 -0.000552093 -0.000000000 -0.000251205 -0.012487414 -0.000000000 -0.004818020 0.001278518 -0.000000000 -0.000332283 -0.000453656 -0.000000000 -0.000367841 0.000407246 0.000000000 -0.001277998 0.003203048 0.000000000 0.000468051 0.000103143 -0.000000000 0.000276830 -0.000304564 -0.000000000 -0.000349786 0.000045128 0.000000000 -0.007056926 -0.003956561 -0.000000000 -0.000152992 -0.000292793 0.000000000 0.000477342 -0.001132581 -0.000000000 0.000029528 -0.000331987 0.000000000 0.000172336 0.000282143 -0.000000000 -0.000245583 -0.000287194 0.000000000 0.000029528 0.000331987 0.000000000 -0.000288356 -0.000162299 0.000000000 -0.000245583 0.000287194 0.000000000 0.000172336 -0.000282143 -0.000000000 0.000477342 0.001132581 -0.000000000 -0.007056926 0.003956561 -0.000000000 -0.000152992 0.000292793 0.000000000 -0.000288356 0.000162299 0.000000000 -0.000349786 -0.000045128 0.000000000 0.000276830 0.000304564 -0.000000000 0.074774044 -0.000000000 -0.000000000 0.074774044 0.005968019 (Enter /prod/precompiled/gaussian/16c2/g16/l716.exe) Closed 1 1 1 -2526.13411300004 -2526.13411311108 -0.000000111038 -2526.13411311197 -0.000000000893 -2526.13411312526 -0.000000013288 -2526.13411312576 -0.000000000502 -2526.13411312596 -0.000000000202 -2526.13411312546 0.000000000500 -2526.13411312554 -0.000000000080 -2526.13411313 8 2.517803155905e+03 -1.962554783302e+04 7.728772902206e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 16642998272 LenX= 16632448543 LenY= 16627261537 Requested convergence on RMS density matrix=1.00D-08 within 32 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. (Enter /prod/precompiled/gaussian/16c2/g16/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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(B1)-- (A1)-- (A1)-- (B2)-- (A1)-- (B2)-- (A1)-- (A1)-- (A1)-- (B2)-- (B2)-- (A1)-- (B2)-- (A1)-- (A1)-- (B2)-- (A1)-- (B2)-- (A1)-- (A1)-- (B2)-- (B2)-- (A1)-- (A1)-- (B2)-- (B2)-- (A1)-- (B2)-- (A1)-- (A1)-- (B2)-- (A1)-- (A1)-- (B2)-- (A1)-- (B2)-- (A1)-- (B2)-- (B2)-- (B2)-- (A1)-- (B2)-- (A1)-- (A1)-- (B2)-- (A1)-- (A1)-- (A1)-- (B2)-- (A1)-- (B2)-- (A1)-- (B2)-- (B2)-- (A1)-- (A1)-- (A1)-- (B2)-- (B2)-- (A1)-- (B2)-- (B2)-- (A1)-- (A1)-- (B1)-- (A1)-- (B2)-- (A1)-- (B2)-- (A1)-- (A2)-- (A1)-- (B1)-- (B2)-- (B2)-- (B2)-- (A1)-- (B2)-- (A1)-- (A1)-- (A2)-- (B1)-- (B2)-- (A1)-- (B1)-- (B2)-- (A1)-- (A1)-- (B2)-- (A1)-- (B2)-- (B1)-- (A2)-- (A1)-- (A2)-- (B2)-- (B1)-- (B2)-- (A1)-- (A1)-- (B2)-- (A2)-- (B1)-- (A1)-- (B2)-- (B1)-- (A2)-- (B1)-- (A2)-- (B1)-- (B1)-- (A2)-- (A2)-- (B1)-- (A2)-- (B1)-- (A2)-- (B1)-- (A2)-- (B1)-- (A1)-- (B2)-- (B1)-- (B1)-- (A2)-- (B1)-- (A2)-- (A1)-- (B2)-- (A2)-- (B1)-- (A1)-- (A2)-- (B1)-- (B1)-- (B2)-- (A1)-- (B2)-- (A1)-- (A2)-- (B2)-- (A1)-- (A1)-- (A2)-- (B1)-- (A2)-- (B2)-- (B2)-- (B1)-- (A1)-- (A2)-- (A1)-- (B1)-- (B2)-- (B1)-- (A1)-- (B2)-- (A2)-- (A1)-- (B1)-- (A2)-- (B1)-- (A1)-- (B1)-- (B2)-- (A1)-- (A2)-- (B2)-- (A2)-- (A1)-- (B1)-- (A2)-- (B2)-- (B2)-- (A1)-- (A1)-- (B1)-- (A2)-- (A1)-- (B2)-- (B1)-- (A1)-- (B2)-- (A1)-- (A2)-- (B2)-- (B1)-- (A1)-- (B2)-- (B1)-- (B2)-- (A1)-- (A2)-- (A1)-- (B1)-- (B2)-- (A1)-- (A2)-- (B2)-- (A1)-- (B2)-- (B1)-- (A2)-- (A1)-- (B2)-- (A1)-- (A1)-- (B1)-- (A2)-- (B1)-- (A1)-- (B2)-- (A2)-- (B1)-- (A1)-- (B2)-- (B1)-- (A1)-- (B2)-- (A2)-- (B1)-- (B2)-- (A1)-- (B2)-- (A1)-- (B2)-- (A2)-- (B1)-- (B2)-- (B1)-- (A1)-- (A2)-- (A1)-- (A2)-- (B2)-- (B1)-- (B2)-- (A1)-- (A1)-- (A2)-- (B1)-- (B2)-- (A2)-- (B1)-- (B2)-- (A2)-- (A1)-- (A1)-- (A1)-- (B1)-- (B2)-- (A1)-- (B2)-- (A1)-- (A1)-- (B1)-- (B2)-- (A2)-- (A2)-- (A1)-- (B2)-- (A1)-- (B2)-- (B2)-- (A1)-- (A1)-- (B2)-- (A2)-- (B1)-- (A1)-- (B2)-- (A1)-- (A2)-- (A1)-- (B2)-- (A1)-- (B2)-- (A2)-- (A1)-- (B1)-- (B2)-- (A1)-- (A1)-- (B2)-- (B1)-- (B2)-- (A2)-- (B2)-- (A1)-- (B2)-- (A1)-- (B2)-- (A1)-- (B2)-- (A1)-- (A2)-- (A1)-- (B1)-- (B2)-- (B2)-- (A1)-- (B2)-- (A1)-- (B1)-- (A1)-- (A2)-- (B2)-- (B1)-- (A2)-- (B2)-- (A1)-- (A1)-- (B1)-- (B2)-- (B2)-- (A1)-- (A1)-- (B2)-- (B2)-- (A1)-- (A1)-- (B2)-- (A1)-- (A1)-- (B2)-- (B2)-- (B2)-- (A2)-- (A1)-- (A1)-- (A1)-- (B2)-- (A1)-- (B2)-- (A1)-- (B2)-- (A2)-- (B1)-- (A1)-- (B2)-- (A1)-- (A2)-- (A1)-- (A2)-- (B2)-- (A1)-- (A1)-- (B2)-- (B2)-- (B2)-- (A1)-- (B2)-- (B1)-- (B2)-- (A1)-- (A1)-- (B1)-- (A2)-- (B1)-- (B2)-- (B2)-- (A1)-- (B2)-- (A1)-- (B2)-- (B2)-- (A1)-- (B2)-- (A1)-- (A1)-- (B2)-- (A1)-- (B2)-- (A1)-- (A1)-- (A2)-- (B2)-- (B2)-- (B1)-- (B2)-- (A1)-- (A2)-- (A1)-- (B2)-- (B1)-- (B1)-- (A1)-- (B2)-- (A2)-- (A1)-- (B1)-- (B2)-- (B1)-- (A1)-- (A2)-- (A1)-- (B1)-- (B1)-- (A1)-- (B2)-- (A2)-- (B2)-- (A1)-- (B2)-- (A2)-- (B1)-- (A1)-- (B2)-- (B1)-- (B2)-- (A1)-- (A2)-- (B1)-- (A1)-- (B1)-- (A2)-- (B2)-- (B1)-- (A1)-- (A2)-- (B2)-- (A1)-- (B1)-- (A1)-- (B2)-- (A1)-- (B1)-- (B2)-- (A1)-- (A2)-- (B2)-- (A1)-- (B1)-- (B2)-- (A2)-- (B2)-- (B1)-- (B2)-- (A1)-- (A2)-- (A1)-- (B2)-- (A1)-- (B2)-- (B1)-- (A2)-- (A1)-- (B2)-- (A1)-- (A1)-- (B2)-- (A2)-- (A1)-- (B2)-- (A1)-- (B1)-- (A1)-- (B2)-- (B1)-- (B2)-- (A1)-- (A1)-- (B1)-- (B2)-- (A2)-- (B1)-- (A1)-- (B2)-- (A1)-- (A1)-- (B2)-- (B2)-- (A1)-- (B2)-- (A2)-- (B1)-- (A1)-- (B2)-- (A2)-- (B1)-- (A2)-- (A1)-- (B2)-- (B1)-- (B1)-- (B1)-- (A1)-- (B2)-- (A2)-- (B2)-- (A2)-- (A1)-- (B1)-- (B1)-- (A2)-- (B2)-- (A2)-- (A1)-- (B2)-- (A2)-- (B1)-- (A2)-- (B1)-- (B1)-- (A1)-- (B2)-- (A2)-- (B2)-- (A1)-- (A2)-- (B2)-- (B1)-- (A2)-- (B1)-- (A2)-- (A1)-- (A2)-- (A1)-- (B1)-- (B2)-- (B1)-- (A2)-- (A1)-- (B1)-- (B2)-- (B2)-- (B2)-- (A1)-- (B1)-- (A2)-- (B1)-- (A2)-- (B1)-- (A1)-- (B2)-- (A2)-- (A1)-- (B1)-- (B2)-- (A1)-- (A2)-- (B1)-- (B2)-- (B2)-- (A1)-- (A1)-- (B2)-- (A1)-- (A1)-- (B1)-- (A2)-- (B2)-- (A1)-- (A2)-- (B1)-- (A2)-- (B2)-- (B2)-- (A1)-- (B2)-- (A1)-- (B1)-- (B2)-- (A1)-- (A2)-- (B2)-- (B2)-- (A1)-- (A1)-- (A1)-- (B2)-- (A1)-- (B2)-- (A2)-- (B1)-- (A1)-- (B2)-- (B1)-- (B2)-- (A1)-- (A1)-- (B2)-- (A1)-- (A2)-- (A1)-- (B2)-- (A1)-- (B2)-- (A1)-- (A2)-- (B2)-- (A1)-- (A2)-- (B2)-- (B1)-- (B2)-- (A1)-- (B2)-- (A1)-- (B2)-- (A1)-- (A1)-- (B2)-- (A1)-- (B2)-- (B2)-- (A1)-- (A2)-- (A1)-- (B2)-- (B1)-- (A1)-- (B2)-- (B2)-- (B2)-- (A1)-- (A1)-- (B2)-- (B2)-- (A1)-- (A2)-- (B1)-- (B1)-- (A1)-- (B2)-- (B2)-- (A2)-- (B1)-- (A1)-- (B2)-- (A1)-- (B2)-- (A1)-- (A1)-- (B2)-- (B1)-- (B2)-- (A2)-- (A1)-- (B2)-- (B1)-- (A1)-- (A1)-- (B2)-- (B2)-- (A1)-- (A2)-- (B2)-- (B1)-- (A2)-- (B1)-- (A1)-- (A2)-- (B2)-- (B2)-- (A1)-- (A1)-- (A2)-- (B2)-- (A1)-- (A1)-- (A1)-- (B2)-- (B2)-- (A1)-- (B2)-- (A2)-- (B1)-- (A1)-- (B2)-- (A1)-- (B2)-- (A2)-- (B1)-- (A1)-- (A1)-- (B1)-- (A2)-- (B2)-- (B1)-- (A2)-- (A1)-- (B1)-- (B1)-- (A2)-- (A1)-- (B2)-- (B1)-- (A2)-- (A1)-- (B2)-- (A1)-- (B2)-- (A1)-- (B1)-- (A1)-- (B2)-- (A1)-- (B2)-- (B2)-- (A1)-- (A1)-- (A2)-- (B2)-- (B2)-- (A1)-- (B2)-- (A2)-- (A1)-- (A1)-- (B1)-- (B2)-- (A2)-- (A2)-- (A1)-- 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2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 13 4PZ 14 5S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 13 4PZ 14 5S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 13 4PZ 14 5S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 1 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2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 9 3PZ 10 4S 11 4PX 12 4PY 13 4PZ 14 5S 15 5PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 7 3PX 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 1 1 C 1S 2 2S 3 2PX 4 2PY 5 2PZ 6 3S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX 1.10376 0.88599 0.16560 0.22987 0.23250 0.71142 0.43386 0.51551 0.51661 0.52285 0.32508 0.10611 0.06727 -0.01360 0.00658 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H Cl -0.027980 0.048526 0.048526 -0.027980 0.020631 0.020631 0.142919 -0.176578 0.126371 0.528505 -0.342626 0.435452 0.416046 0.102501 0.496080 0.091187 -0.410779 -0.389440 -0.394534 -0.374025 -0.374585 -0.342626 0.126371 -0.204548 0.142919 -0.176578 0.091187 -0.197892 0.102501 -0.197892 -0.374025 0.435452 -0.389440 0.528505 -0.394534 0.496080 -0.410779 0.416046 0.205055 -0.391672 0.177311 0.089025 -0.204548 0.095223 -0.058769 -0.058769 -0.263169 -0.263169 0.205055 0.089025 0.177311 0.095223 -0.391672 -0.374585 0.107887 0.089154 0.012630 0.093332 0.067518 0.026850 0.093749 0.088162 0.026850 0.028983 0.088162 0.093749 0.067518 0.012630 0.093332 0.028983 0.089154 0.107887 -0.953000 -1.00000 1-A1. 3.52236785e-16 7.17648163e-13 -1.26868061e+01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.0000 -32.2466 32.2466 -332.3751 -292.7052 -621.4970 -0.0000 -0.0000 0.0000 83.1507 122.8206 -205.9712 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -3058.9515 0.0000 -0.0000 -1.6366 0.0000 -0.0000 16.2067 0.0000 -386.2046 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