Gaussian 16 GINC-IRENE4114 PENASFRA cl_naphtoxanthene AS64L-G16RevC.02 5-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 351.9370999999999 0 1 AuxInfo=1/0/N:21,25,34,31,35,29,3,15,2,16,33,4,13,1,14,9,5,11,6,12,19,38,39,20,10/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBNCHHHCHHHC3HC3HC3C3C3HHClCl/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s20;s21;s21;s21;s20;s25;s25;s25;s13;s29;s29;s31;s9s31;s33;s4s34;s34;s35;s19;s19;/rC:-2.1287,1.6375,1.2025;-.8938,1.8155,1.8852;-.0974,2.9117,1.6962;-.4926,3.9221,.7887;-1.712,3.7761,.097;-2.5146,2.635,.3142;-.5806,1.0449,2.5802;.8385,3.014,2.2334;-2.1364,4.7684,-.8293;-3.6866,2.4879,-.3504;-3.3751,4.5779,-1.5064;-4.1345,3.4306,-1.2409;-3.8151,5.5278,-2.4524;-5.3508,3.1948,-1.8776;-5.0293,5.2828,-3.1128;-5.7676,4.1565,-2.8244;-5.3927,5.9928,-3.8476;-6.7075,4.0046,-3.3395;-2.9471,.3657,1.4827;-6.0882,2.0315,-1.5998;-6.585,1.9105,-.2331;-7.4298,2.5935,-.0495;-6.9223,.8856,-.0657;-5.7939,2.1209,.4819;-7.0868,1.6437,-2.5765;-7.4054,.6225,-2.3569;-7.9839,2.2852,-2.5634;-6.6598,1.6562,-3.5809;-2.9959,6.6801,-2.6859;-3.3345,7.4149,-3.4087;-1.8226,6.8601,-2.0251;-1.2177,7.7405,-2.2148;-1.3564,5.8969,-1.073;-.1279,6.0329,-.3622;.2867,5.0897,.5299;.4841,6.9104,-.545;1.2258,5.213,1.0581;-4.6058,-.0396,.7202;-2.2943,-.9163,2.6774; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_naphtoxanthene.log nprocshared=128 mem=30GB chk=cl_naphtoxanthene.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 cl_naphtoxanthene 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 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 20 20 21 21 21 25 25 25 29 29 31 31 33 34 34 35 2 6 19 3 7 4 8 5 35 6 9 10 11 33 12 12 13 14 15 29 16 20 16 17 18 38 39 21 25 22 23 24 26 27 28 30 31 32 33 34 35 36 37 1.4223 1.3903 1.5381 1.368 1.084 1.4145 1.084 1.4095 1.4274 1.4119 1.4222 1.3553 1.4245 1.3934 1.372 1.4012 1.411 1.393 1.4038 1.433 1.4124 1.4051 1.3773 1.0845 1.0825 1.87 1.87 1.4592 1.4497 1.1018 1.0919 1.0869 1.0921 1.1029 1.0914 1.0849 1.3585 1.0849 1.4323 1.4259 1.3628 1.0853 1.0845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 38 14 14 21 20 20 20 22 22 23 20 20 20 26 26 27 13 13 30 29 29 32 9 9 31 33 33 35 4 4 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 31 31 31 33 33 33 34 34 34 35 35 35 6 19 19 3 7 7 4 8 8 5 35 35 6 9 9 5 10 10 11 33 33 12 12 13 13 11 14 14 15 29 29 16 20 20 16 17 17 15 18 18 38 39 39 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 30 31 31 32 33 33 31 34 34 35 36 36 34 37 37 117.2489 118.5597 124.1911 122.649 118.0111 119.3398 119.8916 120.6544 119.4536 118.853 123.2388 117.9078 119.9995 120.3648 119.6339 121.3576 118.3888 120.2532 118.4098 120.7974 120.7923 121.7391 119.3855 119.9888 120.6157 120.5718 117.7389 121.6828 117.8826 118.1875 123.9294 116.6655 120.5316 122.7803 120.5214 119.6262 119.8488 122.6176 118.665 118.7165 125.233 119.8351 114.9312 115.6273 116.7256 111.9849 111.4529 109.0602 110.6288 108.6307 109.1751 107.8001 108.3959 113.3676 110.335 107.7105 108.0573 108.8118 118.3408 121.3992 120.26 120.2673 121.0199 118.7123 118.6037 118.1865 123.2094 121.4961 118.6206 119.8831 121.2457 118.5127 120.2413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 19 19 2 2 19 19 2 2 6 6 1 1 7 7 2 2 8 8 3 3 35 35 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 33 33 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 29 29 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 14 14 14 25 25 25 14 14 14 21 21 21 13 13 30 30 29 29 32 32 9 9 31 31 33 33 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 31 31 31 31 33 33 33 33 34 34 34 34 2 2 2 2 6 6 6 6 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 35 35 35 35 6 6 6 6 9 9 9 9 10 10 11 11 11 11 33 33 33 33 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 29 29 29 29 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 3 7 3 7 5 10 5 10 38 39 38 39 4 8 4 8 5 35 5 35 6 9 6 9 34 37 34 37 1 10 1 10 11 33 11 33 12 12 12 13 12 13 31 34 31 34 11 14 10 14 10 14 15 29 15 29 16 20 16 20 16 17 16 17 30 31 30 31 15 18 15 18 21 25 21 25 14 18 14 18 22 23 24 22 23 24 26 27 28 26 27 28 32 33 32 33 9 34 9 34 35 36 35 36 4 37 4 37 -0.0136 -179.9539 179.7729 -0.1674 0.1308 179.9096 -179.6425 0.1363 178.6367 -1.0485 -1.5927 178.7221 -0.1566 -179.9485 179.783 -0.009 0.2074 -179.5518 -179.9981 0.2427 -0.0933 -179.5965 179.6788 0.1756 179.4273 -0.3553 -0.334 179.8833 -0.0778 -179.8525 179.4291 -0.3457 179.9256 0.2018 0.4206 -179.3031 179.8965 -0.3222 0.1422 -178.7144 179.866 1.0094 179.3896 -0.4186 -0.3275 179.8642 0.9067 179.9953 -0.8018 -179.8539 178.0474 -1.0047 178.7581 -0.9885 -0.0842 -179.8308 -177.838 0.4816 1.2399 179.5595 0.8742 -179.8117 -179.395 -0.0808 -179.6684 0.3156 0.6015 -179.4145 -0.4364 179.9232 -178.7148 1.6448 64.3205 -160.7364 -117.4656 17.4774 -0.6241 179.0161 -179.9367 -0.2965 73.661 -166.41 -48.0082 -63.3569 56.5722 174.974 166.8104 -73.6563 48.6705 -56.6794 62.8539 -174.8193 -179.8778 0.3641 0.1059 -179.6522 -0.3593 179.4387 179.8789 -0.3231 0.2637 -179.8634 -179.5351 0.3378 0.1161 179.895 -179.7552 0.0237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 15 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00324 0.00426 0.01010 0.01460 0.01722 0.01777 0.01814 0.01834 0.01853 0.01877 0.01908 0.01913 0.01951 0.01981 0.02015 0.02067 0.02074 0.02091 0.02106 0.02123 0.02133 0.02143 0.02171 0.02234 0.02243 0.02262 0.02281 0.02297 0.02305 0.02596 0.04157 0.06969 0.07170 0.07250 0.07597 0.07713 0.15939 0.15953 0.15997 0.15998 0.16000 0.16000 0.16000 0.16002 0.16003 0.16005 0.16010 0.16039 0.16065 0.16183 0.20158 0.20510 0.21232 0.21456 0.22392 0.22507 0.22629 0.22682 0.24004 0.24443 0.24532 0.24739 0.24817 0.24970 0.24994 0.25086 0.25303 0.28608 0.30148 0.32219 0.32685 0.33362 0.33484 0.34483 0.34562 0.34603 0.34668 0.35365 0.35407 0.35409 0.35451 0.35455 0.35461 0.35517 0.35645 0.36179 0.37010 0.37196 0.37787 0.39020 0.39705 0.40384 0.40651 0.40800 0.41233 0.42073 0.42512 0.42853 0.43229 0.43649 0.44545 0.44712 0.45355 0.48306 0.48574 0.48857 0.50206 0.50970 0.51730 0.52353 0.59079 -7.82260021e-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 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 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 2.69551 2.63795 2.91314 2.58222 2.04699 2.67219 2.04837 2.66233 2.69557 2.66998 2.68897 2.55698 2.69057 2.63380 2.59147 2.64606 2.66613 2.63156 2.65270 2.70786 2.66851 2.65498 2.60321 2.04933 2.04582 3.32829 3.35933 2.75641 2.73921 2.08188 2.06391 2.05561 2.06384 2.08415 2.06236 2.05011 2.56708 2.05011 2.70705 2.69327 2.57570 2.05080 2.04935 2.03243 2.07482 2.17512 2.14801 2.06114 2.07389 2.09478 2.10286 2.08555 2.07085 2.15122 2.06111 2.09658 2.09761 2.08892 2.12311 2.06760 2.09225 2.06824 2.10904 2.10590 2.13174 2.08144 2.09693 2.10478 2.10297 2.05536 2.12483 2.05707 2.06198 2.16414 2.03579 2.10264 2.14449 2.10371 2.08779 2.09156 2.13952 2.07106 2.07258 2.18012 2.09241 2.00961 2.01632 2.03830 1.95562 1.94661 1.90484 1.93174 1.89477 1.90130 1.88314 1.89221 1.97907 1.92492 1.87997 1.88566 1.89935 2.06606 2.11795 2.09917 2.09886 2.11301 2.07131 2.07048 2.06324 2.14946 2.11974 2.07075 2.09269 2.11555 2.06855 2.09908 -0.03553 3.12416 3.06477 -0.05873 0.03008 -3.08838 -3.06757 0.09716 -2.70479 0.38504 0.39187 -2.80149 0.01369 -3.12385 3.13706 -0.00048 0.01423 -3.12889 -3.13137 0.00870 -0.01902 3.13629 3.12402 -0.00385 3.13772 0.00058 -0.00539 3.14066 -0.00394 3.11420 3.12400 -0.04105 -3.12981 0.01235 0.02545 -3.11558 3.14087 0.02199 0.00847 -3.12355 -3.13368 0.01748 3.12939 -0.01134 -0.01162 3.13083 0.01300 -3.13642 -0.02807 3.12166 3.10391 -0.02955 3.13094 -0.01067 -0.00095 3.14063 -3.09726 0.01996 0.03640 -3.12955 0.02265 -3.13557 -3.11892 0.00604 -3.13943 -0.00165 0.00215 3.13993 -0.01433 3.13454 -3.13091 0.01795 1.12762 -2.79939 -2.03990 0.31627 -0.01522 3.11910 -3.14014 -0.00583 1.28583 -2.90391 -0.83396 -1.10655 0.98689 3.05683 2.90923 -1.28711 0.84790 -0.99171 1.09513 -3.05303 -3.13638 0.00747 0.00133 -3.13801 -0.00079 3.13990 -3.14016 0.00052 0.00205 -3.13881 -3.13864 0.00369 0.00639 -3.13974 -3.13595 0.00111 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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2.69550 2.63794 2.91314 2.58222 2.04699 2.67220 2.04837 2.66234 2.69556 2.66997 2.68896 2.55697 2.69058 2.63381 2.59144 2.64607 2.66614 2.63158 2.65268 2.70787 2.66849 2.65502 2.60322 2.04933 2.04581 3.32830 3.35936 2.75641 2.73922 2.08189 2.06391 2.05560 2.06384 2.08414 2.06236 2.05011 2.56708 2.05011 2.70705 2.69326 2.57571 2.05080 2.04935 2.03246 2.07482 2.17509 2.14800 2.06113 2.07392 2.09478 2.10286 2.08555 2.07085 2.15123 2.06110 2.09658 2.09762 2.08891 2.12309 2.06760 2.09226 2.06825 2.10903 2.10591 2.13175 2.08144 2.09692 2.10479 2.10296 2.05538 2.12482 2.05707 2.06198 2.16413 2.03579 2.10267 2.14445 2.10370 2.08780 2.09156 2.13954 2.07107 2.07256 2.18011 2.09239 2.00964 2.01638 2.03832 1.95557 1.94659 1.90484 1.93176 1.89474 1.90131 1.88315 1.89220 1.97906 1.92493 1.87998 1.88565 1.89936 2.06606 2.11796 2.09916 2.09886 2.11301 2.07131 2.07047 2.06325 2.14947 2.11975 2.07076 2.09268 2.11555 2.06856 2.09907 -0.03555 3.12410 3.06468 -0.05886 0.03010 -3.08833 -3.06748 0.09728 -2.70494 0.38490 0.39165 -2.80169 0.01369 -3.12387 3.13711 -0.00045 0.01426 -3.12886 -3.13132 0.00875 -0.01904 3.13629 3.12399 -0.00387 3.13771 0.00057 -0.00540 3.14065 -0.00394 3.11417 3.12399 -0.04109 -3.12980 0.01238 0.02547 -3.11554 3.14089 0.02205 0.00846 -3.12353 -3.13372 0.01748 3.12938 -0.01136 -0.01162 3.13083 0.01295 -3.13653 -0.02805 3.12176 3.10390 -0.02948 3.13091 -0.01067 -0.00095 3.14066 -3.09727 0.01988 0.03632 -3.12971 0.02261 -3.13562 -3.11900 0.00596 -3.13943 -0.00165 0.00217 3.13996 -0.01429 3.13462 -3.13080 0.01811 1.12764 -2.79936 -2.03997 0.31622 -0.01519 3.11908 -3.14012 -0.00585 1.28577 -2.90402 -0.83405 -1.10666 0.98674 3.05671 2.90918 -1.28716 0.84787 -0.99170 1.09514 -3.05301 -3.13640 0.00747 0.00131 -3.13800 -0.00079 3.13990 -3.14014 0.00055 0.00206 -3.13881 -3.13864 0.00368 0.00639 -3.13973 -3.13593 0.00113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.000681 0.000135 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.690434e-09 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 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 20 20 21 21 21 25 25 25 29 29 31 31 33 34 34 35 2 6 19 3 7 4 8 5 35 6 9 10 11 33 12 12 13 14 15 29 16 20 16 17 18 38 39 21 25 22 23 24 26 27 28 30 31 32 33 34 35 36 37 1.4264 1.3959 1.5416 1.3665 1.0832 1.4141 1.084 1.4088 1.4264 1.4129 1.4229 1.3531 1.4238 1.3937 1.3713 1.4002 1.4109 1.3926 1.4037 1.4329 1.4121 1.405 1.3776 1.0845 1.0826 1.7613 1.7777 1.4586 1.4495 1.1017 1.0922 1.0878 1.0921 1.1029 1.0914 1.0849 1.3584 1.0849 1.4325 1.4252 1.363 1.0852 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 38 14 14 21 20 20 20 22 22 23 20 20 20 26 26 27 13 13 30 29 29 32 9 9 31 33 33 35 4 4 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 31 31 31 33 33 33 34 34 34 35 35 35 6 19 19 3 7 7 4 8 8 5 35 35 6 9 9 5 10 10 11 33 33 12 12 13 13 11 14 14 15 29 29 16 20 20 16 17 17 15 18 18 38 39 39 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 30 31 31 32 33 33 31 34 34 35 36 36 34 37 37 116.4499 118.8786 124.625 123.072 118.0947 118.8253 120.0218 120.4848 119.493 118.6511 123.2558 118.093 120.125 120.184 119.6864 121.645 118.4649 119.8769 118.5014 120.8391 120.6595 122.1398 119.2575 120.145 120.5952 120.4912 117.7633 121.744 117.8615 118.1427 123.9959 116.6422 120.4722 122.87 120.5336 119.6218 119.8377 122.5856 118.6628 118.7503 124.9114 119.886 115.1423 115.5269 116.7857 112.0489 111.5323 109.1396 110.6803 108.5622 108.9367 107.896 108.4155 113.3926 110.2897 107.7144 108.0403 108.8247 118.3764 121.3496 120.2737 120.2558 121.0667 118.6774 118.6296 118.2152 123.1551 121.4524 118.6455 119.9021 121.212 118.5193 120.2683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 6 6 19 19 2 2 19 19 2 2 6 6 1 1 7 7 2 2 8 8 3 3 35 35 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 33 33 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 29 29 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 14 14 14 25 25 25 14 14 14 21 21 21 13 13 30 30 29 29 32 32 9 9 31 31 33 33 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 31 31 31 31 33 33 33 33 34 34 34 2 2 2 2 6 6 6 6 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 35 35 35 35 6 6 6 6 9 9 9 9 10 10 11 11 11 11 33 33 33 33 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 29 29 29 29 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 3 7 3 7 5 10 5 10 38 39 38 39 4 8 4 8 5 35 5 35 6 9 6 9 34 37 34 37 1 10 1 10 11 33 11 33 12 12 12 13 12 13 31 34 31 34 11 14 10 14 10 14 15 29 15 29 16 20 16 20 16 17 16 17 30 31 30 31 15 18 15 18 21 25 21 25 14 18 14 18 22 23 24 22 23 24 26 27 28 26 27 28 32 33 32 33 9 34 9 34 35 36 35 36 4 37 4 -2.0356 179.0013 175.5982 -3.3648 1.7234 -176.951 -175.7587 5.5669 -154.973 22.0611 22.4524 -160.5134 0.7846 -178.9833 179.7405 -0.0274 0.8156 -179.272 -179.4142 0.4982 -1.0898 179.6964 178.9933 -0.2206 179.7781 0.0335 -0.309 179.9464 -0.2256 178.4305 178.9922 -2.3518 -179.3246 0.7077 1.4581 -178.5096 179.9585 1.26 0.4854 -178.966 -179.5469 1.0018 179.3011 -0.6495 -0.6659 179.3835 0.7447 -179.7034 -1.6081 178.8582 177.8408 -1.693 179.3895 -0.6114 -0.0544 179.9447 -177.4601 1.1438 2.0858 -179.3102 1.2979 -179.655 -178.7012 0.346 -179.8759 -0.0944 0.1232 179.9047 -0.8208 179.5958 -179.3882 1.0284 64.608 -160.3933 -116.8777 18.121 -0.8718 178.7112 -179.9169 -0.3339 73.6729 -166.3817 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 5 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 17 No pseudopotential on this center. 39 17 No pseudopotential on this center. 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.9370999999999 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1S|2S|3S|4S|5PX|5PY|5PZ|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|39 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10430 0.88487 0.21694 0.22260 0.20303 0.74111 0.52041 0.52969 0.48972 0.44969 0.22625 0.20874 0.32458 -0.27898 -0.24206 0.02274 0.05449 0.01043 0.00854 0.01020 0.00986 0.01274 1.10447 0.88463 0.21562 0.22396 0.19378 0.75989 0.50057 0.50733 0.46675 0.44566 0.20435 0.25826 0.29832 0.28731 -0.26009 0.29524 0.01998 0.00700 0.01074 0.01305 0.01637 0.01406 1.10435 0.88470 0.21905 0.22385 0.20103 0.75009 0.50412 0.51117 0.48316 0.46632 0.28789 0.18885 0.29367 0.10743 0.03577 0.06524 0.03243 0.00753 0.01000 0.01202 0.01564 0.01183 1.10443 0.88478 0.21584 0.22032 0.19805 0.76453 0.50891 0.51544 0.48188 0.34417 0.23255 0.18108 0.27283 -0.03279 -0.04876 -0.11402 0.00348 0.01316 0.01338 0.01356 0.01889 0.01693 1.10429 0.88480 0.22227 0.21917 0.20555 0.75392 0.51890 0.51409 0.50010 0.36853 0.25345 0.21504 0.31896 -0.14747 -0.09603 0.07035 -0.07978 0.01280 0.01217 0.01143 0.01506 0.01814 1.10465 0.88453 0.18653 0.23648 0.19056 0.76740 0.45891 0.53872 0.46606 0.42665 0.02239 0.21159 0.20807 0.12850 -0.17853 -0.04182 -0.08237 0.02177 0.02583 0.01675 0.03058 0.02760 0.27276 0.48212 0.04519 -0.00242 0.00541 0.01024 0.00966 0.27148 0.49418 0.03611 -0.03462 0.01232 0.00471 0.00809 1.10435 0.88477 0.22045 0.22244 0.19947 0.75913 0.51603 0.51638 0.48693 0.36534 0.25411 0.22839 0.29979 -0.09029 0.03931 -0.11269 0.14482 0.01195 0.01316 0.01400 0.01891 0.01699 1.08447 0.90854 0.31094 0.34212 0.32213 0.98624 0.67280 0.72307 0.68987 0.87407 0.43490 0.53380 0.49117 -0.07796 -0.13266 -0.10867 -0.10275 0.00265 0.00270 0.00356 0.00413 0.00289 1.10430 0.88477 0.22083 0.22068 0.20514 0.75525 0.51738 0.51518 0.49764 0.35215 0.25517 0.19292 0.30818 0.01624 -0.02363 -0.06636 -0.15978 0.01249 0.01417 0.01203 0.01698 0.01661 1.10450 0.88459 0.22795 0.20665 0.19112 0.75595 0.52314 0.49336 0.47402 0.44351 0.18700 0.09117 0.16825 0.28993 0.05584 0.04675 0.07311 0.02178 0.01814 0.02320 0.02498 0.02519 1.10437 0.88483 0.22246 0.21610 0.20037 0.75799 0.51790 0.51101 0.48793 0.34616 0.19749 0.20617 0.29002 0.07596 -0.13738 -0.09151 -0.08468 0.01264 0.01292 0.01348 0.01751 0.01817 1.10443 0.88478 0.21688 0.20360 0.21125 0.75451 0.50638 0.49210 0.50097 0.38238 0.17173 0.10198 0.32013 0.65201 -0.07000 0.12987 -0.14539 0.01334 0.01525 0.01378 0.03335 0.02089 1.10438 0.88469 0.22034 0.21994 0.20051 0.75269 0.50818 0.50526 0.47965 0.45447 0.20226 0.25047 0.31503 -0.05211 0.03331 -0.15072 0.02491 0.00686 0.01093 0.01216 0.01493 0.01361 1.10439 0.88466 0.21891 0.21833 0.20332 0.75262 0.50424 0.50173 0.48421 0.45107 0.27550 0.21537 0.29560 -0.04990 0.17528 -0.28553 0.00841 0.00907 0.00938 0.01185 0.01475 0.01150 0.27167 0.49484 0.03580 -0.03372 0.00582 0.00911 0.01007 0.27263 0.48725 0.03849 -0.03410 0.01302 0.00501 0.00758 1.13307 0.85431 0.11057 0.17000 0.13314 0.67946 0.29393 0.40396 0.36611 0.26565 0.13280 0.15379 -0.01262 0.08378 0.09871 0.13246 0.02783 0.04370 0.03413 0.04698 0.03018 0.02856 1.09532 0.89603 0.27632 0.28643 0.23099 0.83809 0.62648 0.64199 0.55283 0.70215 0.44607 0.47412 0.30726 -0.36309 -0.09943 0.00076 -0.11585 0.00830 0.00936 0.00573 0.00657 0.00513 1.10437 0.88490 0.22096 0.22487 0.18974 0.73922 0.52335 0.52936 0.46839 0.49726 0.35166 0.34663 0.17535 0.11192 -0.00360 0.04018 -0.02914 0.01787 0.01803 0.01042 0.00719 0.01223 0.27185 0.48452 0.06478 -0.00019 0.00935 0.00792 0.00335 0.27338 0.48047 0.05097 0.01118 0.00559 0.01216 0.00355 0.27374 0.46541 0.05880 -0.03029 0.01046 0.00536 0.00712 1.10436 0.88492 0.20498 0.22117 0.21063 0.73772 0.49728 0.52257 0.50328 0.48951 0.25612 0.34805 0.26419 0.06346 -0.00415 0.01898 -0.01832 0.01556 0.01524 0.00675 0.01285 0.01607 0.27292 0.48035 0.04399 -0.00665 0.00501 0.01202 0.00439 0.27202 0.48281 0.07266 0.00542 0.00967 0.00742 0.00382 0.27298 0.47779 0.05251 0.00193 0.00507 0.00474 0.01173 1.10441 0.88466 0.22445 0.21251 0.20120 0.75526 0.50951 0.49954 0.47721 0.45452 0.19210 0.24183 0.30553 0.18702 0.02930 0.01916 0.08471 0.00783 0.01048 0.01096 0.01367 0.01524 0.27157 0.49533 0.03681 -0.01617 0.00548 0.00954 0.00975 1.10441 0.88467 0.22514 0.21319 0.20031 0.75458 0.50902 0.49926 0.47908 0.45830 0.21728 0.27887 0.26084 0.16981 0.05540 0.10610 0.04520 0.01221 0.01028 0.00875 0.01053 0.01619 0.27161 0.49487 0.03620 -0.02424 0.00774 0.01165 0.00544 1.10436 0.88485 0.21898 0.21961 0.20130 0.75666 0.51382 0.51412 0.49106 0.36200 0.21120 0.25753 0.24197 -0.12592 -0.15190 -0.01174 -0.16207 0.01307 0.01336 0.01255 0.01703 0.01766 1.10444 0.88464 0.21468 0.22050 0.20101 0.75891 0.50202 0.50409 0.47589 0.45777 0.23198 0.26490 0.24964 0.04230 0.07009 0.07759 0.02605 0.01273 0.01110 0.00818 0.01180 0.01499 1.10439 0.88468 0.21555 0.21992 0.20460 0.75377 0.50165 0.50712 0.48260 0.44964 0.27345 0.18862 0.28071 0.14461 0.06832 -0.00881 0.06842 0.00916 0.01054 0.01026 0.01464 0.01240 0.27158 0.49436 0.03184 -0.02571 0.00801 0.01145 0.00516 0.27150 0.49427 0.03408 -0.02130 0.01249 0.00471 0.00765 0.77753 1.18742 0.89459 1.08816 0.99426 1.04887 -0.11749 -0.08123 -0.06060 -0.06479 1.54452 1.54219 1.54401 0.42402 0.42825 0.42491 0.35740 0.38286 0.36361 0.94822 1.01368 0.95717 0.42338 0.49471 0.39085 0.00302 0.00671 0.00401 0.00224 0.00323 0.77752 1.18743 0.89448 1.08842 0.99150 1.05721 -0.08492 -0.10274 -0.06007 -0.04866 1.54208 1.54303 1.54569 0.42867 0.42685 0.42184 0.38115 0.37230 0.34618 1.03602 0.99883 0.90554 0.53670 0.45548 0.31383 0.00540 0.00262 0.00738 0.00147 0.00121 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 C C C C C C H H C O C C C C C C H H B N C H H H C H H H C H C H C C C H H Cl Cl 0.270103 -0.467258 -0.416145 0.191338 0.104253 0.349150 0.177034 0.207723 -0.113734 0.031997 0.131667 -0.330163 0.220094 -0.514239 -0.011766 -0.014751 0.206415 0.210114 -0.210497 0.168449 -0.441147 0.158414 0.162714 0.209393 -0.371241 0.187983 0.146189 0.173260 -0.441112 0.187682 -0.519418 0.196740 0.400497 -0.345287 -0.396264 0.203304 0.196604 0.074340 0.027568 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 90 91 92 93 94 95 96 97 98 99 O O O O O V V V V V -0.356015 -0.351711 -0.323639 -0.291426 -0.261685 -0.020935 0.005250 0.024477 0.037052 0.039852 1.328162 1.210863 1.337440 1.384071 1.539817 1.352634 1.388397 1.343216 0.635709 0.722874 1.840097488964D+03 -0.2293 3.6735 -1.6714 4.0424 -135.7238 -136.0446 -154.1844 -5.3244 15.9496 -7.7793 6.2605 5.9396 -12.2001 -5.3244 15.9496 -7.7793 1284.2899 -1263.3021 151.2304 494.5939 -409.7322 -31.1634 462.8721 -444.1149 -24.4215 54.3087 -12023.2868 -12534.3593 -3155.0880 3478.1637 -817.6691 3934.1054 1044.3896 -1251.0074 1598.3610 -4410.9819 -2500.2815 -2587.1574 292.4649 -130.1907 1096.0987 0 -1845.8411013 7.28E-9 4.822E-6 4.6545173,4.4159675,-9.0704847,-3.9585349,11.8581647,-5.7837114 C01 [X(C20H14B1Cl2N1O1)] -0.0902227 1.4452825 -0.6575726 0.000002441 0.000014593 0.000001865 -0.000006288 -0.000009628 0.000001510 -0.000002776 -0.000001938 -0.000000707 0.000004013 0.000000197 0.000005494 0.000000252 0.000000951 0.000000623 -0.000002111 -0.000008046 -0.000002663 -0.000008536 -0.000004336 0.000004846 -0.000003351 -0.000004249 0.000004142 -0.000001861 -0.000007067 0.000002945 -0.000000638 0.000005230 -0.000001138 0.000001636 0.000001444 -0.000001930 0.000004262 -0.000006596 0.000011766 -0.000004038 -0.000000643 -0.000002504 0.000003179 0.000012410 -0.000005540 0.000010890 0.000006183 -0.000001666 0.000002548 -0.000008762 -0.000001938 0.000004425 0.000002226 -0.000000810 0.000003485 0.000006564 -0.000001009 -0.000003315 0.000000433 -0.000004621 -0.000003319 0.000004551 -0.000004779 0.000001635 -0.000005175 -0.000000297 -0.000003847 0.000003883 -0.000004022 -0.000005354 0.000005249 -0.000003376 -0.000007844 0.000001197 -0.000003421 -0.000005003 0.000002923 -0.000002773 -0.000001549 0.000003167 -0.000003474 0.000001362 0.000005077 -0.000002582 -0.000000174 0.000002145 -0.000001670 0.000008073 -0.000000613 0.000000284 0.000006866 0.000000380 0.000000399 0.000001728 -0.000001825 0.000001589 0.000006190 -0.000002452 0.000000757 0.000011477 0.000001331 0.000002733 -0.000003680 -0.000001668 -0.000001413 -0.000000323 -0.000010164 0.000005363 0.000004378 -0.000004561 0.000003429 0.000000256 -0.000003564 0.000003371 -0.000010911 0.000003836 -0.000006971 -0.000004177 -0.000002684 0.000008189 351.9370999999999 AuxInfo=1/0/N:21,25,34,31,35,29,3,15,2,16,33,4,13,1,14,9,5,11,6,12,19,38,39,20,10/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBNCHHHCHHHC3HC3HC3C3C3HHClCl/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s20;s21;s21;s21;s20;s25;s25;s25;s13;s29;s29;s31;s9s31;s33;s4s34;s34;s35;s19;s19;/rC:-2.1257,1.6082,1.1833;-.9126,1.8228,1.9023;-.1239,2.9241,1.7223;-.5065,3.925,.7996;-1.7153,3.7665,.0936;-2.5085,2.6148,.2952;-.5989,1.0659,2.6109;.7987,3.0368,2.28;-2.1348,4.757,-.838;-3.6841,2.4826,-.3616;-3.3697,4.5676,-1.521;-4.1336,3.4258,-1.2498;-3.8084,5.5169,-2.4679;-5.3597,3.2003,-1.8703;-5.0266,5.2759,-3.1225;-5.7739,4.1585,-2.8212;-5.3882,5.9841,-3.8599;-6.7191,4.012,-3.3283;-2.8877,.2838,1.3874;-6.111,2.0524,-1.5675;-6.5985,1.9639,-.1956;-7.4322,2.6616,-.0169;-6.9489,.9472,-.0049;-5.7998,2.1801,.5106;-7.1211,1.66,-2.5302;-7.4502,.6464,-2.2913;-8.0105,2.3122,-2.5221;-6.7006,1.6504,-3.5373;-2.9861,6.6665,-2.7034;-3.3209,7.3999,-3.4293;-1.8161,6.847,-2.0371;-1.2096,7.7265,-2.2259;-1.3558,5.8874,-1.0784;-.1356,6.0308,-.356;.271,5.0939,.5465;.4752,6.9097,-.5358;1.2023,5.2233,1.0869;-3.9842,-.4394,.214;-2.6272,-.6695,2.8651; Gaussian 16 GINC-IRENE4114 PENASFRA cl_naphtoxanthene AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 351.9370999999999 AuxInfo=1/0/N:21,25,34,31,35,29,3,15,2,16,33,4,13,1,14,9,5,11,6,12,19,38,39,20,10/E:(1,2)(22,23)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:39nC3C3C3C3C3C3HHC3OC3C3C3C3C3C3HHBNCHHHCHHHC3HC3HC3C3C3HHClCl/rB:s1;s2;s3;s4;s1s5;s2;s3;s5;s6;s9;s10s11;s11;s12;s13;s14s15;s15;s16;s1;s14;s20;s21;s21;s21;s20;s25;s25;s25;s13;s29;s29;s31;s9s31;s33;s4s34;s34;s35;s19;s19;/rC:-2.1257,1.6081,1.1833;-.9126,1.8228,1.9023;-.1239,2.9241,1.7223;-.5065,3.925,.7996;-1.7153,3.7665,.0936;-2.5085,2.6148,.2952;-.5989,1.0659,2.6109;.7987,3.0368,2.28;-2.1348,4.757,-.838;-3.6841,2.4826,-.3616;-3.3697,4.5676,-1.521;-4.1336,3.4258,-1.2498;-3.8084,5.5169,-2.4679;-5.3597,3.2003,-1.8703;-5.0266,5.2759,-3.1225;-5.7739,4.1585,-2.8212;-5.3882,5.9841,-3.8599;-6.7191,4.012,-3.3283;-2.8877,.2838,1.3874;-6.111,2.0524,-1.5675;-6.5985,1.9639,-.1956;-7.4322,2.6616,-.0169;-6.9489,.9472,-.0049;-5.7998,2.1801,.5106;-7.1211,1.66,-2.5302;-7.4502,.6464,-2.2913;-8.0105,2.3122,-2.5221;-6.7006,1.6504,-3.5373;-2.9861,6.6665,-2.7034;-3.3209,7.3999,-3.4293;-1.8161,6.847,-2.0371;-1.2096,7.7265,-2.2259;-1.3558,5.8874,-1.0784;-.1356,6.0308,-.356;.271,5.0939,.5465;.4752,6.9097,-.5358;1.2023,5.2233,1.0869;-3.9842,-.4394,.214;-2.6272,-.6695,2.8651; cl_naphtoxanthene Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 20 20 21 21 21 25 25 25 29 29 31 31 33 34 34 35 2 6 19 3 7 4 8 5 35 6 9 10 11 33 12 12 13 14 15 29 16 20 16 17 18 38 39 21 25 22 23 24 26 27 28 30 31 32 33 34 35 36 37 1.4264 1.3959 1.5416 1.3665 1.0832 1.4141 1.084 1.4088 1.4264 1.4129 1.4229 1.3531 1.4238 1.3937 1.3713 1.4002 1.4109 1.3926 1.4037 1.4329 1.4121 1.405 1.3776 1.0845 1.0826 1.7613 1.7777 1.4586 1.4495 1.1017 1.0922 1.0878 1.0921 1.1029 1.0914 1.0849 1.3584 1.0849 1.4325 1.4252 1.363 1.0852 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 38 14 14 21 20 20 20 22 22 23 20 20 20 26 26 27 13 13 30 29 29 32 9 9 31 33 33 35 4 4 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 31 31 31 33 33 33 34 34 34 35 35 35 6 19 19 3 7 7 4 8 8 5 35 35 6 9 9 5 10 10 11 33 33 12 12 13 13 11 14 14 15 29 29 16 20 20 16 17 17 15 18 18 38 39 39 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 30 31 31 32 33 33 31 34 34 35 36 36 34 37 37 116.4499 118.8786 124.625 123.072 118.0947 118.8253 120.0218 120.4848 119.493 118.6511 123.2558 118.093 120.125 120.184 119.6864 121.645 118.4649 119.8769 118.5014 120.8391 120.6595 122.1398 119.2575 120.145 120.5952 120.4912 117.7633 121.744 117.8615 118.1427 123.9959 116.6422 120.4722 122.87 120.5336 119.6218 119.8377 122.5856 118.6628 118.7503 124.9114 119.886 115.1423 115.5269 116.7857 112.0489 111.5323 109.1396 110.6803 108.5622 108.9367 107.896 108.4155 113.3926 110.2897 107.7144 108.0403 108.8247 118.3764 121.3496 120.2737 120.2558 121.0667 118.6774 118.6296 118.2152 123.1551 121.4524 118.6455 119.9021 121.212 118.5193 120.2683 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 6 6 19 19 2 2 19 19 2 2 6 6 1 1 7 7 2 2 8 8 3 3 35 35 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 33 33 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 29 29 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 14 14 14 25 25 25 14 14 14 21 21 21 13 13 30 30 29 29 32 32 9 9 31 31 33 33 36 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 31 31 31 31 33 33 33 33 34 34 34 34 2 2 2 2 6 6 6 6 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 35 35 35 35 6 6 6 6 9 9 9 9 10 10 11 11 11 11 33 33 33 33 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 29 29 29 29 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 35 3 7 3 7 5 10 5 10 38 39 38 39 4 8 4 8 5 35 5 35 6 9 6 9 34 37 34 37 1 10 1 10 11 33 11 33 12 12 12 13 12 13 31 34 31 34 11 14 10 14 10 14 15 29 15 29 16 20 16 20 16 17 16 17 30 31 30 31 15 18 15 18 21 25 21 25 14 18 14 18 22 23 24 22 23 24 26 27 28 26 27 28 32 33 32 33 9 34 9 34 35 36 35 36 4 37 4 37 -2.0356 179.0013 175.5982 -3.3648 1.7234 -176.951 -175.7587 5.5669 -154.973 22.0611 22.4524 -160.5134 0.7846 -178.9833 179.7405 -0.0274 0.8156 -179.272 -179.4142 0.4982 -1.0898 179.6964 178.9933 -0.2206 179.7781 0.0335 -0.309 179.9464 -0.2256 178.4305 178.9922 -2.3518 -179.3246 0.7077 1.4581 -178.5096 179.9585 1.26 0.4854 -178.966 -179.5469 1.0018 179.3011 -0.6495 -0.6659 179.3835 0.7447 -179.7034 -1.6081 178.8582 177.8408 -1.693 179.3895 -0.6114 -0.0544 179.9447 -177.4601 1.1438 2.0858 -179.3102 1.2979 -179.655 -178.7012 0.346 -179.8759 -0.0944 0.1232 179.9047 -0.8208 179.5958 -179.3882 1.0284 64.608 -160.3933 -116.8777 18.121 -0.8718 178.7112 -179.9169 -0.3339 73.6729 -166.3817 -47.7826 -63.4008 56.5446 175.1437 166.6863 -73.7462 48.5813 -56.8209 62.7466 -174.9259 -179.7012 0.4278 0.0762 -179.7948 -0.0452 179.9028 -179.9182 0.0298 0.1176 -179.8405 -179.8305 0.2114 0.3659 -179.8939 -179.6766 0.0636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00357 0.00422 0.00559 0.00688 0.01108 0.01192 0.01354 0.01427 0.01436 0.01574 0.01631 0.01696 0.01764 0.01840 0.01904 0.01998 0.02034 0.02099 0.02185 0.02201 0.02301 0.02370 0.02424 0.02507 0.02549 0.02596 0.02640 0.02694 0.02840 0.03119 0.04126 0.06153 0.06201 0.06310 0.06320 0.06804 0.11364 0.11524 0.11678 0.11867 0.12174 0.12394 0.12503 0.12580 0.12772 0.13016 0.13353 0.16395 0.16621 0.16828 0.17123 0.17251 0.17531 0.17944 0.18709 0.19003 0.19126 0.19383 0.19734 0.19874 0.19936 0.20184 0.20957 0.21190 0.21507 0.21853 0.22772 0.24137 0.24992 0.26957 0.27433 0.28111 0.29341 0.30856 0.31083 0.31293 0.31479 0.32943 0.33951 0.34156 0.34328 0.34438 0.35536 0.35848 0.35933 0.36005 0.36037 0.36192 0.36238 0.36322 0.36542 0.36859 0.37212 0.38022 0.38354 0.38480 0.39838 0.40221 0.40968 0.42211 0.43757 0.43868 0.44479 0.46057 0.47986 0.49960 0.51643 0.52135 0.52848 0.53111 0.60693 Angle between quadratic step and forces= 69.25 degrees. 1 2 0.00014275 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.69551 2.63795 2.91314 2.58222 2.04699 2.67219 2.04837 2.66233 2.69557 2.66998 2.68897 2.55698 2.69057 2.63380 2.59147 2.64606 2.66613 2.63156 2.65270 2.70786 2.66851 2.65498 2.60321 2.04933 2.04582 3.32829 3.35933 2.75641 2.73921 2.08188 2.06391 2.05561 2.06384 2.08415 2.06236 2.05011 2.56708 2.05011 2.70705 2.69327 2.57570 2.05080 2.04935 2.03243 2.07482 2.17512 2.14801 2.06114 2.07389 2.09478 2.10286 2.08555 2.07085 2.15122 2.06111 2.09658 2.09761 2.08892 2.12311 2.06760 2.09225 2.06824 2.10904 2.10590 2.13174 2.08144 2.09693 2.10478 2.10297 2.05536 2.12483 2.05707 2.06198 2.16414 2.03579 2.10264 2.14449 2.10371 2.08779 2.09156 2.13952 2.07106 2.07258 2.18012 2.09241 2.00961 2.01632 2.03830 1.95562 1.94661 1.90484 1.93174 1.89477 1.90130 1.88314 1.89221 1.97907 1.92492 1.87997 1.88566 1.89935 2.06606 2.11795 2.09917 2.09886 2.11301 2.07131 2.07048 2.06324 2.14946 2.11974 2.07075 2.09269 2.11555 2.06855 2.09908 -0.03553 3.12416 3.06477 -0.05873 0.03008 -3.08838 -3.06757 0.09716 -2.70479 0.38504 0.39187 -2.80149 0.01369 -3.12385 3.13706 -0.00048 0.01423 -3.12889 -3.13137 0.00870 -0.01902 3.13629 3.12402 -0.00385 3.13772 0.00058 -0.00539 3.14066 -0.00394 3.11420 3.12400 -0.04105 -3.12981 0.01235 0.02545 -3.11558 3.14087 0.02199 0.00847 -3.12355 -3.13368 0.01748 3.12939 -0.01134 -0.01162 3.13083 0.01300 -3.13642 -0.02807 3.12166 3.10391 -0.02955 3.13094 -0.01067 -0.00095 3.14063 -3.09726 0.01996 0.03640 -3.12955 0.02265 -3.13557 -3.11892 0.00604 -3.13943 -0.00165 0.00215 3.13993 -0.01433 3.13454 -3.13091 0.01795 1.12762 -2.79939 -2.03990 0.31627 -0.01522 3.11910 -3.14014 -0.00583 1.28583 -2.90391 -0.83396 -1.10655 0.98689 3.05683 2.90923 -1.28711 0.84790 -0.99171 1.09513 -3.05303 -3.13638 0.00747 0.00133 -3.13801 -0.00079 3.13990 -3.14016 0.00052 0.00205 -3.13881 -3.13864 0.00369 0.00639 -3.13974 -3.13595 0.00111 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00003 -0.00003 0.00003 -0.00002 0.00005 -0.00000 0.00003 -0.00001 -0.00006 -0.00002 -0.00003 -0.00004 -0.00002 0.00005 0.00005 0.00006 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00004 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00003 -0.00000 -0.00003 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00008 0.00002 -0.00005 -0.00001 -0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00003 -0.00007 -0.00012 -0.00016 0.00004 0.00007 0.00013 0.00017 -0.00016 -0.00014 -0.00026 -0.00024 -0.00001 -0.00003 0.00004 0.00002 0.00004 0.00004 0.00005 0.00006 -0.00002 -0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 -0.00003 -0.00007 -0.00001 0.00003 0.00001 0.00005 0.00008 0.00011 -0.00000 0.00004 -0.00004 0.00000 -0.00003 -0.00003 0.00001 0.00001 -0.00009 -0.00016 0.00004 0.00011 -0.00000 0.00007 -0.00004 -0.00001 -0.00000 0.00003 -0.00001 -0.00009 -0.00008 -0.00016 -0.00004 -0.00005 -0.00008 -0.00008 0.00000 0.00001 0.00004 0.00004 0.00003 0.00009 0.00012 0.00017 -0.00003 0.00001 -0.00011 -0.00008 0.00003 -0.00003 0.00003 -0.00002 0.00005 -0.00000 0.00003 -0.00001 -0.00006 -0.00002 -0.00003 -0.00004 -0.00002 0.00005 0.00005 0.00006 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00002 2.69550 2.63794 2.91314 2.58223 2.04699 2.67220 2.04837 2.66234 2.69555 2.66997 2.68896 2.55697 2.69058 2.63381 2.59144 2.64607 2.66614 2.63158 2.65268 2.70787 2.66849 2.65500 2.60322 2.04933 2.04581 3.32831 3.35937 2.75641 2.73921 2.08189 2.06391 2.05560 2.06384 2.08414 2.06236 2.05011 2.56707 2.05011 2.70705 2.69325 2.57572 2.05080 2.04935 2.03246 2.07482 2.17509 2.14799 2.06113 2.07392 2.09478 2.10286 2.08554 2.07085 2.15123 2.06110 2.09657 2.09762 2.08891 2.12309 2.06760 2.09226 2.06825 2.10903 2.10591 2.13175 2.08143 2.09692 2.10479 2.10296 2.05538 2.12481 2.05707 2.06198 2.16413 2.03579 2.10268 2.14444 2.10370 2.08781 2.09156 2.13954 2.07107 2.07256 2.18011 2.09239 2.00963 2.01640 2.03831 1.95557 1.94659 1.90484 1.93177 1.89473 1.90131 1.88316 1.89220 1.97906 1.92493 1.87998 1.88565 1.89936 2.06606 2.11796 2.09916 2.09886 2.11301 2.07131 2.07047 2.06325 2.14947 2.11975 2.07076 2.09267 2.11555 2.06857 2.09906 -0.03556 3.12409 3.06465 -0.05889 0.03012 -3.08831 -3.06743 0.09733 -2.70495 0.38490 0.39161 -2.80173 0.01368 -3.12387 3.13710 -0.00046 0.01427 -3.12884 -3.13132 0.00876 -0.01904 3.13629 3.12399 -0.00386 3.13770 0.00057 -0.00540 3.14065 -0.00395 3.11415 3.12397 -0.04111 -3.12981 0.01238 0.02546 -3.11553 3.14095 0.02210 0.00847 -3.12351 -3.13372 0.01749 3.12937 -0.01137 -0.01161 3.13084 0.01290 -3.13658 -0.02803 3.12177 3.10390 -0.02948 3.13089 -0.01068 -0.00095 3.14066 -3.09728 0.01987 0.03632 -3.12972 0.02261 -3.13562 -3.11900 0.00595 -3.13942 -0.00164 0.00219 3.13997 -0.01429 3.13463 -3.13080 0.01812 1.12760 -2.79939 -2.04001 0.31619 -0.01519 3.11907 -3.14011 -0.00585 1.28588 -2.90391 -0.83393 -1.10656 0.98683 3.05681 2.90920 -1.28715 0.84788 -0.99166 1.09518 -3.05297 -3.13641 0.00747 0.00131 -3.13800 -0.00080 3.13988 -3.14015 0.00054 0.00206 -3.13881 -3.13863 0.00369 0.00639 -3.13974 -3.13593 0.00113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.000575 0.000143 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.070854e-09 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 1 1 1 2 2 3 3 4 4 5 5 6 9 9 10 11 11 12 13 13 14 14 15 15 16 19 19 20 20 21 21 21 25 25 25 29 29 31 31 33 34 34 35 2 6 19 3 7 4 8 5 35 6 9 10 11 33 12 12 13 14 15 29 16 20 16 17 18 38 39 21 25 22 23 24 26 27 28 30 31 32 33 34 35 36 37 1.4264 1.3959 1.5416 1.3665 1.0832 1.4141 1.084 1.4088 1.4264 1.4129 1.4229 1.3531 1.4238 1.3937 1.3713 1.4002 1.4109 1.3926 1.4037 1.4329 1.4121 1.405 1.3776 1.0845 1.0826 1.7613 1.7777 1.4586 1.4495 1.1017 1.0922 1.0878 1.0921 1.1029 1.0914 1.0849 1.3584 1.0849 1.4325 1.4252 1.363 1.0852 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 11 6 9 9 12 10 10 11 11 11 15 12 12 16 13 13 16 14 14 15 1 1 38 14 14 21 20 20 20 22 22 23 20 20 20 26 26 27 13 13 30 29 29 32 9 9 31 33 33 35 4 4 34 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 19 19 19 20 20 20 21 21 21 21 21 21 25 25 25 25 25 25 29 29 29 31 31 31 33 33 33 34 34 34 35 35 35 6 19 19 3 7 7 4 8 8 5 35 35 6 9 9 5 10 10 11 33 33 12 12 13 13 11 14 14 15 29 29 16 20 20 16 17 17 15 18 18 38 39 39 21 25 25 22 23 24 23 24 24 26 27 28 27 28 28 30 31 31 32 33 33 31 34 34 35 36 36 34 37 37 116.4499 118.8786 124.625 123.072 118.0947 118.8253 120.0218 120.4848 119.493 118.6511 123.2558 118.093 120.125 120.184 119.6864 121.645 118.4649 119.8769 118.5014 120.8391 120.6595 122.1398 119.2575 120.145 120.5952 120.4912 117.7633 121.744 117.8615 118.1427 123.9959 116.6422 120.4722 122.87 120.5336 119.6218 119.8377 122.5856 118.6628 118.7503 124.9114 119.886 115.1423 115.5269 116.7857 112.0489 111.5323 109.1396 110.6803 108.5622 108.9367 107.896 108.4155 113.3926 110.2897 107.7144 108.0403 108.8247 118.3764 121.3496 120.2737 120.2558 121.0667 118.6774 118.6296 118.2152 123.1551 121.4524 118.6455 119.9021 121.212 118.5193 120.2683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 6 6 19 19 2 2 19 19 2 2 6 6 1 1 7 7 2 2 8 8 3 3 35 35 3 3 5 5 4 4 9 9 4 4 6 6 1 5 5 5 33 33 5 5 11 11 6 6 9 9 13 13 9 9 12 12 10 10 11 11 11 11 29 29 11 11 15 15 12 12 20 20 12 12 16 16 13 13 17 17 14 14 14 25 25 25 14 14 14 21 21 21 13 13 30 30 29 29 32 32 9 9 31 31 33 33 36 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 9 9 9 9 9 9 9 9 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 20 20 20 20 20 20 20 20 20 20 20 20 29 29 29 29 31 31 31 31 33 33 33 33 34 34 34 2 2 2 2 6 6 6 6 19 19 19 19 3 3 3 3 4 4 4 4 5 5 5 5 35 35 35 35 6 6 6 6 9 9 9 9 10 10 11 11 11 11 33 33 33 33 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 29 29 29 29 16 16 16 16 20 20 20 20 16 16 16 16 21 21 21 21 21 21 25 25 25 25 25 25 31 31 31 31 33 33 33 33 34 34 34 34 35 35 35 3 7 3 7 5 10 5 10 38 39 38 39 4 8 4 8 5 35 5 35 6 9 6 9 34 37 34 37 1 10 1 10 11 33 11 33 12 12 12 13 12 13 31 34 31 34 11 14 10 14 10 14 15 29 15 29 16 20 16 20 16 17 16 17 30 31 30 31 15 18 15 18 21 25 21 25 14 18 14 18 22 23 24 22 23 24 26 27 28 26 27 28 32 33 32 33 9 34 9 34 35 36 35 36 4 37 4 -2.0356 179.0013 175.5982 -3.3648 1.7234 -176.951 -175.7587 5.5669 -154.973 22.0611 22.4524 -160.5134 0.7846 -178.9833 179.7405 -0.0274 0.8156 -179.272 -179.4142 0.4982 -1.0898 179.6964 178.9933 -0.2206 179.7781 0.0335 -0.309 179.9464 -0.2256 178.4305 178.9922 -2.3518 -179.3246 0.7077 1.4581 -178.5096 179.9585 1.26 0.4854 -178.966 -179.5469 1.0018 179.3011 -0.6495 -0.6659 179.3835 0.7447 -179.7034 -1.6081 178.8582 177.8408 -1.693 179.3895 -0.6114 -0.0544 179.9447 -177.4601 1.1438 2.0858 -179.3102 1.2979 -179.655 -178.7012 0.346 -179.8759 -0.0944 0.1232 179.9047 -0.8208 179.5958 -179.3882 1.0284 64.608 -160.3933 -116.8777 18.121 -0.8718 178.7112 -179.9169 -0.3339 73.6729 -166.3817 -47.7826 -63.4008 56.5446 175.1437 166.6863 -73.7462 48.5813 -56.8209 62.7466 -174.9259 -179.7012 0.4278 0.0762 -179.7948 -0.0452 179.9028 -179.9182 0.0298 0.1176 -179.8405 -179.8305 0.2114 0.3659 -179.8939 -179.6766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.426404 0.000000 2.455413 1.366453 0.000000 2.852524 2.408380 1.414064 0.000000 2.452445 2.773809 2.427927 1.408843 0.000000 1.395944 2.399393 2.796127 2.445232 1.412890 0.000000 2.159460 1.083218 2.113730 3.385815 3.857024 3.377623 0.000000 3.434476 2.131893 1.083951 2.164197 3.410687 3.880053 2.438662 0.000000 3.741728 4.196722 3.736069 2.454678 1.422941 2.452017 5.279939 4.613677 0.000000 2.362211 3.638941 4.148745 3.677793 2.394112 1.353093 4.512369 5.232609 2.792778 0.000000 4.197452 5.028911 4.873873 3.741118 2.446515 2.802360 6.083688 5.845127 1.423787 2.406217 0.000000 3.640831 4.783361 5.016226 4.195885 2.787301 2.384473 5.741833 6.077670 2.436503 1.371344 1.400233 0.000000 5.607266 6.413392 6.152758 4.910609 3.742525 4.212691 7.477117 7.065342 2.456673 3.695789 1.410857 2.441748 0.000000 4.724227 5.992249 6.355809 5.586383 4.178436 3.627888 6.877678 7.428139 3.726750 2.366209 2.439604 1.392560 2.851356 0.000000 6.356698 7.355136 7.282820 6.135124 4.856578 5.010275 8.378597 8.254354 3.721664 4.150570 2.410835 2.779782 1.403747 2.446839 0.000000 5.987511 7.169388 7.354575 6.396181 5.012218 4.770546 8.115021 8.395211 4.187396 3.636732 2.763757 2.386812 2.415168 1.412112 1.377561 0.000000 7.431463 8.399446 8.260572 7.055648 5.834198 6.075313 9.433847 9.201188 4.606755 5.234721 3.398762 3.864106 2.156716 3.421823 1.084458 2.135485 0.000000 6.872604 8.115902 8.377865 7.459525 6.066964 5.728108 9.022814 9.429802 5.269955 4.511289 3.846291 3.368781 3.387782 2.152355 2.122348 1.082602 2.437873 0.000000 1.541567 2.556364 3.836924 4.390300 3.895931 2.602031 2.710691 4.686771 5.052571 2.920286 5.200151 4.287118 6.564811 5.022865 7.059391 6.407504 8.141243 7.128578 0.000000 4.862813 6.254257 6.886758 6.365604 5.001995 4.094390 6.986826 7.969683 4.863838 2.743949 3.720655 2.428472 4.256245 1.404957 3.739662 2.474164 4.608276 2.703781 4.716826 0.000000 4.694003 6.062192 6.820515 6.476777 5.213298 4.170404 6.684150 7.873826 5.304488 2.964851 4.354378 3.053566 5.056821 2.422343 4.691123 3.519991 5.572592 3.744759 4.370130 1.458630 0.000000 5.541590 6.847780 7.516917 7.087202 5.823752 4.933773 7.493047 8.553574 5.755562 3.768185 4.732736 3.603462 5.224150 2.831990 4.718668 3.585377 5.475888 3.646562 5.317697 2.126240 1.101686 0.000000 5.011245 6.390746 7.312433 7.142824 5.945535 4.752730 6.868775 8.343424 6.195445 3.625478 5.311902 3.952148 6.067210 3.328896 5.670261 4.429994 6.531985 4.526646 4.344185 2.089281 1.092175 1.781184 0.000000 3.778723 5.094041 5.851224 5.580985 4.401569 3.326837 5.718592 6.885088 4.678731 2.308362 3.966421 2.725274 4.896034 2.627341 4.835375 3.875032 5.808680 4.351794 3.583969 2.105124 1.087782 1.781795 1.762461 0.000000 6.224735 7.630183 8.285059 7.744143 6.367486 5.492812 8.326104 9.367858 6.108823 4.146422 4.852394 3.699025 5.084607 2.431165 4.220453 2.853460 4.844462 2.516001 5.929837 1.449525 2.411669 2.723335 2.629623 3.356026 0.000000 6.430276 7.855618 8.658570 8.277598 6.950699 5.914830 8.434967 9.729067 6.874722 4.612932 5.711348 4.450807 6.084010 3.327131 5.291181 3.927560 5.933232 3.596783 5.871984 2.072220 2.617947 3.038805 2.360000 3.595404 1.092137 0.000000 6.989772 8.378273 8.977035 8.363345 6.970414 6.188766 9.101295 10.059163 6.583037 4.838880 5.256046 4.229567 5.284889 2.870567 4.248195 2.915578 4.706243 2.281824 6.755831 2.141705 2.743743 2.594750 3.053940 3.755283 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4.780419 3.393040 4.412684 6.263249 5.615060 2.993269 5.334547 4.135815 6.534610 4.414050 6.699506 5.792814 7.734934 6.312093 1.761253 3.729062 3.574677 4.643087 3.280338 3.200994 4.666752 4.412340 5.591855 5.081136 7.746059 8.670016 7.928419 8.962867 6.971844 7.549878 6.988156 8.628860 7.728390 0.000000 2.875332 3.174619 4.526130 5.465626 5.309515 4.171925 2.681506 5.080926 6.587949 4.632939 6.871316 5.997735 8.252717 6.698149 8.772417 8.096001 9.854847 8.775959 1.777680 6.260393 5.663291 6.518371 5.433934 4.871212 7.398016 7.181988 8.178743 7.934988 9.217026 10.257496 9.010382 9.920664 7.756244 7.840780 6.855036 8.867617 7.249295 2.987078 0.000000 0.2549550 0.1898096 0.1116905 1 -1845.84110133 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 5.24D-14 1.00D-09 XBig12= 1.92D+02 5.60D+00. AX will form 57 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.24D-14 1.00D-09 XBig12= 2.09D+01 7.73D-01. 117 vectors produced by pass 2 Test12= 5.24D-14 1.00D-09 XBig12= 7.01D-01 1.05D-01. 117 vectors produced by pass 3 Test12= 5.24D-14 1.00D-09 XBig12= 8.82D-03 1.14D-02. 117 vectors produced by pass 4 Test12= 5.24D-14 1.00D-09 XBig12= 9.21D-05 7.20D-04. 117 vectors produced by pass 5 Test12= 5.24D-14 1.00D-09 XBig12= 8.62D-07 6.79D-05. 117 vectors produced by pass 6 Test12= 5.24D-14 1.00D-09 XBig12= 6.76D-09 5.11D-06. 70 vectors produced by pass 7 Test12= 5.24D-14 1.00D-09 XBig12= 4.37D-11 4.04D-07. 7 vectors produced by pass 8 Test12= 5.24D-14 1.00D-09 XBig12= 3.07D-13 3.23D-08. 3 vectors produced by pass 9 Test12= 5.24D-14 1.00D-09 XBig12= 2.10D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 899 with 120 vectors. Isotropic polarizability for W= 0.000000 355.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 90 91 92 93 94 95 96 97 98 99 O O O O O V V V V V -0.356015 -0.351711 -0.323639 -0.291426 -0.261685 -0.020935 0.005250 0.024477 0.037052 0.039852 1.328162 1.210863 1.337440 1.384071 1.539816 1.352634 1.388397 1.343216 0.635711 0.722873 1.840097489694D+03 PT163633.400S Mon Jun 5 16:15:48 2023 -10.36536 -10.33505 -10.32022 -10.31852 -10.31804 -10.31496 -10.31049 -10.30923 -10.30763 -10.30716 -10.30634 -10.30284 -10.30232 -10.30076 -10.30000 -10.29903 -10.29611 -10.29482 -10.29453 -9.59031 -9.58801 -7.33682 -7.33463 -7.33161 -7.32993 -7.32940 -7.32734 -6.95209 -1.22572 -1.05202 -1.01201 -0.98865 -0.96116 -0.94489 -0.92326 -0.92080 -0.90325 -0.88224 -0.86644 -0.84063 -0.81991 -0.81139 -0.76851 -0.76422 -0.74567 -0.74026 -0.70368 -0.67262 -0.66865 -0.65276 -0.62634 -0.61982 -0.60250 -0.58609 -0.58265 -0.57556 -0.57220 -0.55789 -0.55276 -0.54479 -0.53519 -0.53003 -0.52051 -0.51739 -0.50280 -0.49868 -0.49394 -0.49123 -0.48929 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|10 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|34 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|35 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|39 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10430 0.88487 0.21694 0.22260 0.20303 0.74111 0.52041 0.52969 0.48972 0.44969 0.22625 0.20874 0.32458 -0.27898 -0.24206 0.02274 0.05449 0.01043 0.00854 0.01020 0.00986 0.01274 1.10447 0.88463 0.21562 0.22396 0.19378 0.75989 0.50057 0.50733 0.46675 0.44566 0.20435 0.25826 0.29832 0.28731 -0.26009 0.29524 0.01998 0.00700 0.01074 0.01305 0.01637 0.01406 1.10435 0.88470 0.21905 0.22385 0.20103 0.75009 0.50412 0.51117 0.48316 0.46632 0.28789 0.18885 0.29367 0.10743 0.03577 0.06524 0.03243 0.00753 0.01000 0.01202 0.01564 0.01183 1.10443 0.88478 0.21584 0.22032 0.19805 0.76453 0.50891 0.51544 0.48188 0.34417 0.23255 0.18108 0.27283 -0.03279 -0.04876 -0.11402 0.00348 0.01316 0.01338 0.01356 0.01889 0.01693 1.10429 0.88480 0.22227 0.21917 0.20555 0.75392 0.51890 0.51409 0.50010 0.36853 0.25345 0.21504 0.31896 -0.14747 -0.09603 0.07035 -0.07978 0.01280 0.01217 0.01143 0.01506 0.01814 1.10465 0.88453 0.18653 0.23648 0.19056 0.76740 0.45891 0.53872 0.46606 0.42665 0.02239 0.21159 0.20807 0.12850 -0.17853 -0.04182 -0.08237 0.02177 0.02583 0.01675 0.03058 0.02760 0.27276 0.48212 0.04519 -0.00242 0.00541 0.01024 0.00966 0.27148 0.49418 0.03611 -0.03462 0.01232 0.00471 0.00809 1.10435 0.88477 0.22045 0.22244 0.19947 0.75913 0.51603 0.51638 0.48693 0.36534 0.25411 0.22839 0.29979 -0.09029 0.03931 -0.11269 0.14482 0.01195 0.01316 0.01400 0.01891 0.01699 1.08447 0.90854 0.31094 0.34212 0.32213 0.98624 0.67280 0.72307 0.68987 0.87407 0.43490 0.53380 0.49117 -0.07796 -0.13266 -0.10867 -0.10275 0.00265 0.00270 0.00356 0.00413 0.00289 1.10430 0.88477 0.22083 0.22068 0.20514 0.75525 0.51738 0.51518 0.49764 0.35215 0.25517 0.19292 0.30818 0.01624 -0.02363 -0.06636 -0.15978 0.01249 0.01417 0.01203 0.01698 0.01661 1.10450 0.88459 0.22795 0.20665 0.19112 0.75595 0.52314 0.49336 0.47402 0.44351 0.18700 0.09117 0.16825 0.28993 0.05584 0.04675 0.07311 0.02178 0.01814 0.02320 0.02498 0.02519 1.10437 0.88483 0.22246 0.21610 0.20037 0.75799 0.51790 0.51101 0.48793 0.34616 0.19749 0.20617 0.29002 0.07596 -0.13738 -0.09151 -0.08468 0.01264 0.01292 0.01348 0.01751 0.01817 1.10443 0.88478 0.21688 0.20360 0.21125 0.75451 0.50638 0.49210 0.50097 0.38238 0.17173 0.10198 0.32013 0.65201 -0.07000 0.12987 -0.14539 0.01334 0.01525 0.01378 0.03335 0.02089 1.10438 0.88469 0.22034 0.21994 0.20051 0.75269 0.50818 0.50526 0.47965 0.45447 0.20226 0.25047 0.31503 -0.05211 0.03331 -0.15072 0.02491 0.00686 0.01093 0.01216 0.01493 0.01361 1.10439 0.88466 0.21891 0.21833 0.20332 0.75262 0.50424 0.50173 0.48421 0.45107 0.27550 0.21537 0.29560 -0.04990 0.17528 -0.28553 0.00841 0.00907 0.00938 0.01185 0.01475 0.01150 0.27167 0.49484 0.03580 -0.03372 0.00582 0.00911 0.01007 0.27263 0.48725 0.03849 -0.03410 0.01302 0.00501 0.00758 1.13307 0.85431 0.11057 0.17000 0.13314 0.67946 0.29393 0.40396 0.36611 0.26565 0.13280 0.15379 -0.01262 0.08378 0.09871 0.13246 0.02783 0.04370 0.03413 0.04698 0.03018 0.02856 1.09532 0.89603 0.27632 0.28643 0.23099 0.83809 0.62648 0.64199 0.55283 0.70215 0.44607 0.47412 0.30726 -0.36309 -0.09943 0.00076 -0.11585 0.00830 0.00936 0.00573 0.00657 0.00513 1.10437 0.88490 0.22096 0.22487 0.18974 0.73922 0.52335 0.52936 0.46839 0.49726 0.35166 0.34663 0.17535 0.11192 -0.00360 0.04018 -0.02914 0.01787 0.01803 0.01042 0.00719 0.01223 0.27185 0.48452 0.06478 -0.00019 0.00935 0.00792 0.00335 0.27338 0.48047 0.05097 0.01118 0.00559 0.01216 0.00355 0.27374 0.46541 0.05880 -0.03029 0.01046 0.00536 0.00712 1.10436 0.88492 0.20498 0.22117 0.21063 0.73772 0.49728 0.52257 0.50328 0.48951 0.25612 0.34805 0.26419 0.06346 -0.00415 0.01898 -0.01832 0.01556 0.01524 0.00675 0.01285 0.01607 0.27292 0.48035 0.04399 -0.00665 0.00501 0.01202 0.00439 0.27202 0.48281 0.07266 0.00542 0.00967 0.00742 0.00382 0.27298 0.47779 0.05251 0.00193 0.00507 0.00474 0.01173 1.10441 0.88466 0.22445 0.21251 0.20120 0.75526 0.50951 0.49954 0.47721 0.45452 0.19210 0.24183 0.30553 0.18702 0.02930 0.01916 0.08471 0.00783 0.01048 0.01096 0.01367 0.01524 0.27157 0.49533 0.03681 -0.01617 0.00548 0.00954 0.00975 1.10441 0.88467 0.22514 0.21319 0.20031 0.75458 0.50902 0.49926 0.47908 0.45830 0.21728 0.27887 0.26084 0.16981 0.05540 0.10610 0.04520 0.01221 0.01028 0.00875 0.01053 0.01619 0.27161 0.49487 0.03620 -0.02424 0.00774 0.01165 0.00544 1.10436 0.88485 0.21898 0.21961 0.20130 0.75666 0.51382 0.51412 0.49106 0.36200 0.21120 0.25753 0.24197 -0.12592 -0.15190 -0.01174 -0.16207 0.01307 0.01336 0.01255 0.01703 0.01766 1.10444 0.88464 0.21468 0.22050 0.20101 0.75891 0.50202 0.50409 0.47589 0.45777 0.23198 0.26490 0.24964 0.04230 0.07009 0.07759 0.02605 0.01273 0.01110 0.00818 0.01180 0.01499 1.10439 0.88468 0.21555 0.21992 0.20460 0.75377 0.50165 0.50712 0.48260 0.44964 0.27345 0.18862 0.28071 0.14461 0.06832 -0.00881 0.06842 0.00916 0.01054 0.01026 0.01464 0.01240 0.27158 0.49436 0.03184 -0.02571 0.00801 0.01145 0.00516 0.27150 0.49427 0.03408 -0.02130 0.01249 0.00471 0.00765 0.77753 1.18742 0.89459 1.08816 0.99426 1.04887 -0.11749 -0.08123 -0.06060 -0.06479 1.54452 1.54219 1.54401 0.42402 0.42825 0.42491 0.35740 0.38286 0.36361 0.94822 1.01368 0.95717 0.42338 0.49471 0.39085 0.00302 0.00671 0.00401 0.00224 0.00323 0.77752 1.18743 0.89448 1.08842 0.99150 1.05721 -0.08492 -0.10274 -0.06007 -0.04866 1.54208 1.54303 1.54569 0.42867 0.42685 0.42184 0.38115 0.37230 0.34618 1.03602 0.99883 0.90554 0.53670 0.45548 0.31383 0.00540 0.00262 0.00738 0.00147 0.00121 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 C C C C C C H H C O C C C C C C H H B N C H H H C H H H C H C H C C C H H Cl Cl 0.270103 -0.467258 -0.416145 0.191338 0.104253 0.349150 0.177035 0.207723 -0.113734 0.031997 0.131667 -0.330163 0.220094 -0.514239 -0.011766 -0.014751 0.206415 0.210114 -0.210497 0.168449 -0.441147 0.158414 0.162714 0.209393 -0.371241 0.187983 0.146189 0.173260 -0.441112 0.187682 -0.519418 0.196740 0.400497 -0.345287 -0.396264 0.203304 0.196604 0.074340 0.027568 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 9 10 11 12 13 14 15 16 19 20 21 25 29 31 33 34 35 38 39 C C C C C C C O C C C C C C B N C C C C C C C Cl Cl 0.270103 -0.290224 -0.208423 0.191338 0.104253 0.349150 -0.113734 0.031997 0.131667 -0.330163 0.220094 -0.514239 0.194649 0.195363 -0.210497 0.168449 0.089374 0.136191 -0.253430 -0.322679 0.400497 -0.141983 -0.199660 0.074340 0.027568 -0.00000 376.419 67.955 385.528 95.587 -104.698 304.956 350.097 55.476 355.799 75.631 -76.413 297.588 -2.2063 0.0006 0.0008 0.0012 5.5462 7.0239 27.4929 41.0911 68.6712 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4479 41.0062 68.6650 77.1816 96.6875 118.5959 126.1504 157.8318 198.4614 208.0361 220.5482 236.8969 250.0454 261.9784 291.3128 299.7037 305.2662 324.1327 348.0042 365.9909 402.3084 412.4134 434.9511 452.2960 473.8954 483.4299 495.7790 512.1298 525.5062 564.6684 574.6307 598.5813 599.2411 629.3717 634.7084 659.3402 670.4007 682.6057 721.9205 731.6853 775.8297 780.2911 796.9694 805.6847 814.6649 826.9489 855.9689 866.8461 876.3536 917.2900 929.9893 974.1575 979.6167 998.1441 1003.7866 1009.7434 1025.7023 1060.0374 1087.1603 1123.7609 1140.5140 1154.7893 1176.0665 1177.6468 1184.4810 1199.5152 1215.8269 1231.6654 1241.0871 1260.5916 1265.6715 1274.0964 1294.6072 1327.4771 1365.7573 1384.7226 1398.3372 1401.8896 1451.5039 1457.0815 1460.1283 1468.0864 1475.1289 1483.0903 1487.9392 1494.2018 1503.3053 1509.0525 1523.9148 1532.9975 1554.6263 1581.2830 1635.3415 1672.1815 1680.4289 1687.5098 1714.7542 2961.7063 2975.7735 3087.9241 3100.2723 3137.0068 3173.2911 3184.4490 3185.9261 3195.4882 3198.2186 3203.2623 3204.8537 3218.2781 3225.6508 15.5585 6.5532 5.4091 4.8037 6.0127 4.0343 4.4363 4.9699 6.3903 4.6240 6.0465 1.9407 2.4858 3.3822 1.9662 4.3617 2.4226 2.2450 4.9869 8.3916 5.1556 6.1798 4.9508 6.0907 4.4655 3.9261 4.4325 4.4118 4.4204 5.4983 5.3273 6.4022 4.4546 5.6172 6.4482 6.3699 3.6888 5.6667 3.8669 5.7429 2.5655 6.1579 5.4804 2.1851 6.9197 1.5684 1.6611 5.2823 1.6512 10.1502 7.8379 3.8372 1.3526 1.3032 1.3193 1.3262 4.3162 3.3284 1.4357 1.2498 3.5140 1.9689 1.4678 1.3648 1.4237 1.8557 3.7994 2.3206 1.8167 1.8912 2.1261 2.0017 3.4946 3.1839 4.5914 3.0887 4.8823 5.3208 1.1864 2.8656 3.0877 2.7462 4.6419 1.4411 1.1026 2.0180 1.0696 1.2574 1.7383 2.1055 3.6008 3.8381 10.4786 7.2976 6.7272 7.4840 8.2803 1.0570 1.0572 1.0763 1.0820 1.1041 1.0981 1.0874 1.0875 1.0899 1.0887 1.0973 1.0966 1.0952 1.0929 0.0069 0.0065 0.0150 0.0169 0.0331 0.0334 0.0416 0.0729 0.1483 0.1179 0.1733 0.0642 0.0916 0.1368 0.0983 0.2308 0.1330 0.1390 0.3558 0.6623 0.4916 0.6193 0.5518 0.7341 0.5909 0.5406 0.6419 0.6818 0.7192 1.0329 1.0364 1.3515 0.9425 1.3109 1.5305 1.6316 0.9768 1.5557 1.1874 1.8115 0.9098 2.2090 2.0509 0.8357 2.7058 0.6319 0.7171 2.3386 0.7471 5.0320 3.9940 2.1455 0.7648 0.7650 0.7832 0.7967 2.6754 2.2036 0.9998 0.9299 2.6931 1.5470 1.1961 1.1152 1.1769 1.5732 3.3091 2.0741 1.6487 1.7707 2.0067 1.9145 3.4509 3.3057 5.0460 3.4894 5.6247 6.1610 1.4727 3.5845 3.8785 3.4873 5.9512 1.8676 1.4383 2.6546 1.4242 1.6871 2.3785 2.9153 5.1274 5.6543 16.5109 12.0225 11.1925 12.5567 14.3450 5.4629 5.5155 6.0466 6.1275 6.4014 6.5152 6.4968 6.5037 6.5573 6.5610 6.6336 6.6361 6.6830 6.6997 0.7828 0.5369 1.5604 0.3240 2.0338 0.9452 0.6113 1.7398 0.4717 2.1122 0.4258 1.3229 1.5620 2.5110 0.3647 0.3566 0.3807 1.8306 0.9059 1.7216 0.4146 1.8257 6.3040 7.0231 0.6543 2.6019 1.7220 2.3684 1.5312 15.5247 9.8185 24.7443 38.8170 9.3787 7.6927 0.8248 0.3052 5.6165 3.5369 20.8903 2.8780 40.5783 1.3197 3.8228 52.2660 6.0312 11.0758 21.4391 129.7584 373.3312 86.4289 29.2539 2.9725 0.1852 0.8229 0.1992 147.4146 42.2481 13.9478 7.1881 79.1403 144.2497 6.2163 25.5551 17.3161 45.3275 206.4923 102.6686 74.0402 2.6631 50.6784 52.3486 230.2402 172.6159 66.1668 63.4389 221.4998 175.5743 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