Gaussian 16 GINC-AMD15 RESH000620 Cl4-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 143 143 CS[SG(C54H18Cl)] CS[SG(C54H18Cl)] 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;7.3119,4.2215,0; g16 Output=Cl4-c54h18.plan.log nproc=64 mem = 124GB chk=Cl4-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 Cl4-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 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 59 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 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 1.7562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 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 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 60 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 120.0 119.7442 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 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A163 A164 53 53 59 59 73 73 55 55 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 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 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 51 51 58 58 48 48 58 58 45 45 53 53 45 45 50 50 22 22 47 47 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 47 47 47 47 47 47 47 47 49 49 49 49 49 49 49 49 51 51 51 51 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 48 48 48 48 51 51 51 51 50 50 50 50 53 53 53 53 52 52 52 52 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 41 69 41 69 22 52 22 52 24 42 24 42 32 59 32 59 26 44 26 44 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 0.0 180.0 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 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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 0.10000e-02 0.10000e-05 F 1591 686 A' A" 1368 630 A' A" 3037 2277 6901.2453603109 73 1.00e+00 60 T 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= 1368 630 NBsUse= 1928 1.00D-06 EigRej= 9.80D-07 NBFU= 1299 629 Berny optimization. local minimum Step number 9 out of a maximum of 438 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00230 0.01584 0.01848 0.01858 0.01859 0.01860 0.01902 0.01902 0.01924 0.01925 0.01928 0.01929 0.01929 0.01938 0.01953 0.01953 0.01959 0.01961 0.01961 0.01965 0.01973 0.01973 0.01974 0.01974 0.01975 0.01977 0.01982 0.01985 0.01985 0.01985 0.01993 0.01993 0.01994 0.01994 0.02000 0.02011 0.02011 0.02012 0.02029 0.02029 0.02031 0.02082 0.02082 0.02141 0.02151 0.02152 0.02175 0.02198 0.02208 0.02208 0.02213 0.02214 0.02215 0.02226 0.02227 0.02227 0.02228 0.02230 0.02232 0.02281 0.02281 0.02281 0.02281 0.02281 0.02281 0.02425 0.02431 0.02433 0.02438 0.02438 0.02441 0.14640 0.15945 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16333 0.22386 0.22521 0.22528 0.22532 0.22548 0.22608 0.23526 0.23545 0.23573 0.23611 0.23657 0.24001 0.24429 0.24539 0.24613 0.24696 0.24912 0.24978 0.24999 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25004 0.25020 0.25039 0.25198 0.30983 0.31539 0.31711 0.31748 0.32078 0.32123 0.32342 0.32398 0.32612 0.34255 0.34623 0.34666 0.35759 0.35905 0.35905 0.35905 0.35906 0.35908 0.35998 0.36001 0.36001 0.36001 0.36001 0.36001 0.36001 0.36001 0.36002 0.36003 0.36006 0.36130 0.36907 0.36974 0.38149 0.38693 0.38714 0.38754 0.40530 0.40542 0.40975 0.40991 0.41005 0.41045 0.41100 0.41106 0.41396 0.41475 0.41536 0.41927 0.42042 0.42060 0.42478 0.42486 0.42502 0.42523 0.42529 0.42785 0.43032 0.43104 0.43259 0.43442 0.43489 0.43511 0.43563 0.43944 0.44122 0.44162 0.44222 0.44242 0.44351 0.44897 0.44916 0.44997 0.46640 0.46892 0.46907 0.46910 0.46922 0.47486 0.47688 0.47709 0.47712 0.47733 0.47744 0.47890 0.53575 0.54164 0.54188 0.54411 0.54425 0.54478 -1.06641296e-09 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 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 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 2.65191 2.65010 2.67828 2.65191 2.67247 2.65010 2.67828 2.65154 2.67800 2.65154 2.67679 2.67800 2.65417 2.66898 2.67309 2.65278 2.66762 2.67309 2.65107 2.61962 2.69826 2.61951 2.04321 2.69807 2.62009 2.66762 2.69807 2.62009 2.65107 2.66898 2.69826 2.61962 2.65418 2.54244 2.04155 2.04147 2.54244 2.04147 2.04155 2.62224 2.04300 2.61959 2.61959 2.04306 2.65035 2.67072 2.66391 2.65035 2.65395 2.67450 2.66829 2.65395 2.65272 2.67054 2.65278 2.66809 2.69835 2.54477 2.04316 2.62086 2.69814 2.54195 2.04149 2.70042 2.04120 2.69750 2.04162 2.61951 2.62224 2.67054 2.70042 2.04300 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.65192 2.65010 2.67828 2.65192 2.67246 2.65010 2.67828 2.65154 2.67800 2.65154 2.67678 2.67800 2.65418 2.66898 2.67309 2.65278 2.66762 2.67309 2.65107 2.61962 2.69827 2.61952 2.04321 2.69807 2.62009 2.66762 2.69807 2.62009 2.65107 2.66898 2.69827 2.61962 2.65418 2.54243 2.04155 2.04147 2.54243 2.04147 2.04155 2.62224 2.04300 2.61959 2.61959 2.04306 2.65035 2.67072 2.66391 2.65035 2.65395 2.67450 2.66829 2.65395 2.65272 2.67053 2.65278 2.66809 2.69835 2.54477 2.04316 2.62085 2.69814 2.54195 2.04149 2.70042 2.04120 2.69750 2.04162 2.61952 2.62224 2.67053 2.70042 2.04300 2.66809 2.69750 2.65272 2.67072 2.67450 2.54477 2.69835 2.04316 2.04120 2.54195 2.69814 2.04149 2.04162 2.66391 2.62085 2.66829 2.06359 2.04321 4.23786 2.09419 2.09287 2.09613 2.09436 2.09441 2.09441 2.09419 2.09287 2.09613 2.09484 2.09373 2.09462 2.09395 2.09462 2.09462 2.09484 2.09373 2.09462 2.08919 2.09534 2.09866 2.09299 2.09360 2.09660 2.10100 2.08656 2.09562 2.08269 2.06293 2.13757 2.12531 2.07897 2.07891 2.06069 2.08519 2.13731 2.06069 2.08519 2.13731 2.10100 2.09562 2.08656 2.06293 2.08269 2.13757 2.09866 2.09534 2.08919 2.12321 2.06253 2.09744 2.11988 2.06415 2.09915 2.11988 2.06415 2.09915 2.12321 2.06253 2.09744 2.12802 2.07818 2.07698 2.12424 2.07947 2.07947 2.09432 2.08950 2.09937 2.09597 2.09597 2.09124 2.09464 2.08963 2.09892 2.09383 2.09383 2.09552 2.09514 2.09332 2.09472 2.09257 2.09366 2.09696 2.09507 2.09885 2.08927 2.09299 2.09360 2.09660 2.11202 2.04518 2.12599 2.07236 2.09609 2.11473 2.12050 2.06378 2.09891 2.08368 2.13616 2.06335 2.12103 2.09923 2.06292 2.07492 2.13999 2.06828 2.12163 2.09818 2.06338 2.06312 2.08332 2.13674 2.07492 2.13999 2.06828 2.12802 2.07818 2.07698 2.08332 2.13674 2.06312 2.09472 2.09332 2.09514 2.09257 2.09366 2.09696 2.08927 2.09507 2.09885 2.11202 2.12598 2.04518 2.12103 2.06292 2.09924 2.12050 2.09891 2.06378 2.12163 2.06338 2.09818 2.07236 2.11473 2.09609 2.09432 2.08950 2.09937 2.13616 2.08368 2.06335 2.09464 2.08963 2.09892 2.10393 2.08962 2.08963 2.12531 2.07897 2.07891 3.14148 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 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 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 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000646 0.000032 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.862352e-10 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 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 59 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 1.4033 1.4024 1.4173 1.4033 1.4142 1.4024 1.4173 1.4031 1.4171 1.4031 1.4165 1.4171 1.4045 1.4124 1.4145 1.4038 1.4116 1.4145 1.4029 1.3862 1.4279 1.3862 1.0812 1.4278 1.3865 1.4116 1.4278 1.3865 1.4029 1.4124 1.4279 1.3862 1.4045 1.3454 1.0803 1.0803 1.3454 1.0803 1.0803 1.3876 1.0811 1.3862 1.3862 1.0811 1.4025 1.4133 1.4097 1.4025 1.4044 1.4153 1.412 1.4044 1.4038 1.4132 1.4038 1.4119 1.4279 1.3466 1.0812 1.3869 1.4278 1.3451 1.0803 1.429 1.0802 1.4275 1.0804 1.3862 1.3876 1.4132 1.429 1.0811 1.4119 1.4275 1.4038 1.4133 1.4153 1.3466 1.4279 1.0812 1.0802 1.3451 1.4278 1.0803 1.0804 1.4097 1.3869 1.412 1.092 1.0812 2.2425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 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 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 60 119.9884 119.9126 120.099 119.9977 120.0012 120.0011 119.9883 119.9127 120.0991 120.0256 119.9617 120.0127 119.9746 120.0127 120.0127 120.0255 119.9618 120.0127 119.7015 120.0539 120.2446 119.9193 119.9545 120.1262 120.3784 119.5512 120.0704 119.3293 118.1971 122.4735 121.7712 119.1162 119.1126 118.0686 119.4727 122.4587 118.0686 119.4727 122.4587 120.3784 120.0705 119.5512 118.1971 119.3293 122.4736 120.2445 120.054 119.7014 121.6511 118.1745 120.1744 121.4602 118.2674 120.2724 121.4602 118.2674 120.2724 121.6511 118.1745 120.1744 121.9266 119.0708 119.0026 121.7098 119.1451 119.1451 119.9957 119.7194 120.2848 120.0899 120.0901 119.82 120.0138 119.7269 120.2593 119.9677 119.9677 120.0646 120.0427 119.9387 120.0186 119.8955 119.9578 120.1467 120.0386 120.2551 119.7063 119.9193 119.9544 120.1263 121.0101 117.1811 121.8088 118.737 120.0968 121.1662 121.4959 118.2457 120.2584 119.3859 122.3927 118.2213 121.5258 120.2776 118.1966 118.8842 122.6121 118.5037 121.5601 120.2166 118.2233 118.2083 119.3654 122.4263 118.8842 122.6121 118.5038 121.9266 119.0708 119.0026 119.3654 122.4263 118.2083 120.0188 119.9386 120.0426 119.8955 119.9579 120.1466 119.7063 120.0386 120.2551 121.0098 121.809 117.1811 121.5258 118.1967 120.2775 121.4959 120.2584 118.2457 121.5601 118.2233 120.2166 118.7373 121.1661 120.0967 119.9957 119.7196 120.2847 122.3927 119.3859 118.2214 120.0138 119.727 120.2592 120.5474 119.7268 119.7258 121.7713 119.1161 119.1126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 1 Grimme-D3(BJ) -0.1399428163 C54H18Cl(1-) CS 2 CS 2 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 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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0.0674988 0.0497169 0.0286295 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= 2210 2210 2210 2210 2210 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= 1.01D-06 NBF= 1368 630 NBsUse= 1929 1.00D-06 EigRej= 9.63D-07 NBFU= 1300 629 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 2203 2203 2203 2203 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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0.000000000 -0.000163930 -0.001117836 -0.000000000 -0.000110608 0.000397653 0.000000000 0.000292734 -0.000294074 0.000000000 -0.001047769 0.000419811 -0.000000000 -0.001542293 -0.000395456 -0.000000000 -0.000547529 -0.000312729 -0.000000000 -0.000475254 0.002523569 0.000000000 -0.002289550 -0.001319118 -0.000000000 -0.000122551 -0.000749406 -0.000000000 0.000939663 0.000539722 0.000000000 -0.001071182 -0.002483865 -0.000000000 -0.000236257 0.000713024 0.000000000 -0.000241691 -0.000150237 -0.000000000 -0.000548500 0.000009829 -0.000000000 0.003140656 0.002072516 0.000000000 -0.006797929 -0.007235744 -0.000000000 0.000233236 -0.000218944 0.000000000 -0.000214022 -0.000152129 -0.000000000 -0.001808148 -0.000623700 -0.000000000 0.002683347 0.001520212 0.000000000 -0.000029285 0.000703925 0.000000000 -0.000268793 -0.000551081 -0.000000000 0.002665980 0.001561643 0.000000000 -0.001111533 -0.001135987 -0.000000000 -0.000619276 0.000045002 -0.000000000 -0.002689218 0.000318305 -0.000000000 0.000502309 -0.000565536 0.000000000 -0.000248445 -0.000138265 -0.000000000 0.003366980 0.001681992 0.000000000 -0.001444057 -0.001256007 -0.000000000 -0.000074772 0.000313084 0.000000000 0.000594535 -0.000375534 0.000000000 -0.009666529 -0.002270382 -0.000000000 0.001951726 -0.001677467 0.000000000 -0.000238185 -0.000108665 -0.000000000 -0.000713725 0.000272997 -0.000000000 -0.018233642 -0.010530288 -0.000000000 -0.000040875 -0.000047873 -0.000000000 0.002001837 -0.002671824 0.000000000 -0.000349697 0.000025143 -0.000000000 -0.001312501 0.003069740 0.000000000 -0.000153353 -0.000315560 -0.000000000 -0.002079729 -0.001202541 -0.000000000 -0.000000450 -0.000369395 -0.000000000 0.000214451 0.000250313 0.000000000 -0.000233992 -0.000320697 -0.000000000 0.000166075 0.000231325 0.000000000 -0.000291740 -0.000168133 -0.000000000 -0.000147957 0.000198609 -0.000000000 0.000172631 -0.000307597 -0.000000000 0.000282802 0.000028785 0.000000000 0.000097617 -0.000227301 -0.000000000 -0.000179682 0.000303149 -0.000000000 -0.000319563 0.000183676 -0.000000000 -0.000394139 -0.000042726 -0.000000000 0.000323418 0.000061005 0.000000000 0.037101889 0.021422136 0.000000000 0.037101889 0.003468955 (Enter /prod/precompiled/gaussian/16c2/g16/l716.exe) Closed 1 1 1 -2526.14030336300 -2526.14030351242 -0.000000149417 -2526.14030350937 0.000000003049 -2526.14030353256 -0.000000023185 -2526.14030353355 -0.000000000995 -2526.14030353345 0.000000000104 -2526.14030353344 0.000000000007 -2526.14030353 7 2.517809874217e+03 -1.966547960546e+04 7.749272623228e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 16642998272 LenX= 16632458143 LenY= 16627271137 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 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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 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 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 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 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 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 8 3PY 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 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 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 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 4 2PY 5 2PZ 6 3S 7 3PX 8 3PY 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 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 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 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 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 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 1 1 C 1S 2 2S 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 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 1 1 C 1S 2 2S 1 1 C 1S 2 2S 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 8 3PY 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S 1.10376 0.88599 0.23140 0.23097 0.16580 0.71154 0.51550 0.51654 0.43426 0.51742 0.09681 0.09581 0.32580 -0.01654 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 0.032129 -0.035078 0.032084 0.020596 0.015147 0.020559 0.119877 -0.189181 0.113204 0.354718 -0.401106 0.321067 0.321063 0.113209 0.354749 0.119890 -0.369638 -0.284208 -0.284189 -0.369698 -0.414096 -0.342222 0.227671 -0.129122 0.143053 -0.234503 0.143804 -0.214741 0.085659 -0.189179 -0.536976 0.179477 -0.354155 0.394943 -0.297422 0.481540 -0.288666 0.356724 0.481638 -0.414094 0.356760 0.143823 -0.214723 0.085658 -0.537059 -0.297457 -0.354210 -0.288669 0.179555 0.227654 0.395000 0.143048 0.199647 -0.401143 0.136890 0.089116 0.136889 0.089115 -0.112200 0.025816 0.094586 0.089143 0.027296 0.027857 0.102223 0.094508 0.027296 0.102224 0.094508 0.025816 0.089143 0.094585 -0.957218 -1.00000 1-A'. -1.13148245e+01 -1.74416855e-04 3.96995118e-31 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -28.7594 -0.0004 0.0000 28.7594 -577.3163 -296.9345 -332.3712 -0.0042 0.0000 0.0000 -175.1090 105.2728 69.8361 -0.0042 0.0000 0.0000 -2480.1552 0.0005 0.0000 13.9573 -0.0380 -0.0000 0.6654 -0.0000 0.0000 0.0000 -47934.1367 -18975.1531 -386.1418 -0.3903 0.0000 -0.0561 0.0000 0.0000 0.0000 -7451.7817 -5072.4625 -3840.4636 0.0000 0.0000 -0.0211 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