Gaussian 16 GINC-NODE6 SOFIA ts-12pinp0s optimization ES64L-G16RevA.03 7-Mar-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 49 49 98 98 459 (5D, 7F) def2SVP 141 141 C1[X(C12H28Cl2MoO6)] C1[X(C12H28Cl2MoO6)] UB3PW91 def2SVP FTS #UB3PW91/Def2SVP OPT=(calcfc,TS,NOEIGEN) SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) POP=None 406.97079999999994 0 1 AuxInfo=1/1/N:40,41,31,33,32,30,42,6,14,29;1,3,8,10,2,7,4,9;12;13;5;11/E:(1,2)(3,4);(1,2)(3,4);;;;/CRV:8-1,9.3,10.2;8-1;;;;/rA:49CCCO3MoOCCOCO1ClClO3HHHHHHHHHHHHHHH2CCCCHHHHHHCCOHHHHHHH/rB:s1;s2;s2;s4;s5;s2;s7;s5s7;s7;s5;s5;s5;;s4;s14;s1;s1;s1;s3;s3;s3;s10;s10;s10;s8;s8;s8;s6s14;s14;s30;s30;s30;s33;s33;s33;s31;s31;s31;s32;s32;s32;s42;s40;s40;s40;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=2ts-12pinp-s.log Mem=28Gb NProcShared=16 Chk=ts-12pinp0s.chk #UB3PW91/Def2SVP OPT=(calcfc,TS,NOEIGEN) SCF=tight gfinput Integral(Ul 1/5=1,10=4,11=1,18=20,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-5,116=2,140=1/1,2,3 4//1 5/5=2,32=2,38=5,53=158/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,18=20,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=158,74=-6,75=-5,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5,53=158/2 7//1,2,3,16 1/5=1,11=1,18=20,26=6/3(-5) 2/9=110/2 99/9=1/99 ts-12pinp0s optimization Add virtual bond connecting atoms H29 and O14 Dist= 2.22D+00. Add virtual bond connecting atoms H16 and O9 Dist= 2.67D+00. Add virtual bond connecting atoms H29 and O6 Dist= 2.38D+00. 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 5 5 6 7 7 7 8 8 8 9 10 10 10 14 14 14 30 30 30 31 31 31 32 32 32 33 33 33 40 40 40 41 41 41 42 2 17 18 19 3 4 7 20 21 22 5 15 6 9 11 12 13 29 8 9 10 26 27 28 16 23 24 25 16 29 30 31 32 33 37 38 39 40 41 42 34 35 36 44 45 46 47 48 49 43 1.5227 1.1006 1.096 1.0988 1.5232 1.4695 1.5628 1.1006 1.0996 1.0972 2.1712 0.971 1.8061 2.1496 1.6682 2.4037 2.3865 1.259 1.5275 1.4304 1.5335 1.0991 1.1003 1.0976 1.4154 1.0977 1.0991 1.0987 1.0814 1.1743 1.4491 1.5229 1.5733 1.5246 1.0989 1.1 1.0988 1.5265 1.5321 1.4202 1.0985 1.0987 1.0996 1.1001 1.0988 1.0989 1.0999 1.0994 1.1005 0.9703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 2 2 2 17 17 18 1 1 1 3 3 4 2 2 2 20 20 21 2 2 5 4 4 4 4 6 6 6 6 9 9 9 11 11 12 5 2 2 2 8 8 9 7 7 7 26 26 27 5 5 7 7 7 7 23 23 24 16 16 29 9 6 14 14 14 31 31 32 30 30 30 37 37 38 30 30 30 40 40 41 30 30 30 34 34 35 32 32 32 44 44 45 32 32 32 47 47 48 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 16 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 40 40 40 40 40 40 41 41 41 41 41 41 42 17 18 19 18 19 19 3 4 7 4 7 7 20 21 22 21 22 22 5 15 15 6 9 11 12 9 11 12 13 11 12 13 12 13 13 29 8 9 10 9 10 10 26 27 28 27 28 28 7 16 16 23 24 25 24 25 25 29 30 30 14 14 31 32 33 32 33 33 37 38 39 38 39 39 40 41 42 41 42 42 34 35 36 35 36 36 44 45 46 45 46 46 47 48 49 48 49 49 43 109.8868 111.9378 109.8665 108.4209 107.4159 109.1948 110.4734 109.004 113.7587 107.3792 114.4134 101.1009 110.1625 110.0834 112.0989 107.2746 108.4403 108.6398 124.5386 112.8192 117.6776 104.4449 68.7448 80.5888 87.6671 82.2006 100.7141 159.897 85.1376 148.8136 87.5328 107.9033 97.0224 103.2831 81.6294 112.4863 111.8056 105.5362 111.3661 108.4117 109.9289 109.65 109.7078 111.1955 111.3208 107.5401 108.0875 108.864 122.7744 100.8156 114.2868 109.5974 111.9461 111.2243 107.9783 107.4131 108.5236 89.9774 133.1948 135.1533 155.7297 158.1725 108.0854 105.4852 106.1861 113.7163 111.1055 111.7491 110.5317 110.343 111.9061 107.457 108.0292 108.4289 112.0895 111.4962 108.0483 110.0401 105.6858 109.2626 110.9337 110.3475 109.8876 108.595 107.905 109.1119 109.0082 111.2528 112.0177 107.6612 107.9733 108.7797 108.6997 112.4392 111.2627 107.9919 107.9085 108.3894 107.7268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A100 A101 4 4 5 5 13 13 6 6 -1 -2 189.5824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.4458 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 17 17 17 18 18 18 19 19 19 1 1 1 4 4 4 7 7 7 1 1 3 3 7 7 1 1 1 3 3 3 4 4 4 2 2 2 2 15 15 15 15 4 9 11 12 13 4 4 6 6 11 11 12 12 13 13 5 2 2 2 9 9 9 10 10 10 2 2 8 8 10 10 2 2 2 8 8 8 9 9 9 5 7 29 30 16 30 16 16 16 29 29 29 14 14 14 32 32 32 33 33 33 14 14 14 31 31 31 33 33 33 14 14 14 31 31 31 32 32 32 30 30 30 41 41 41 42 42 42 30 30 30 40 40 40 42 42 42 30 40 41 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 14 14 14 14 14 14 14 14 14 14 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 29 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 29 29 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 42 42 42 3 4 7 3 4 7 3 4 7 20 21 22 20 21 22 20 21 22 5 15 5 15 5 15 8 9 10 8 9 10 8 9 10 6 9 11 12 6 9 11 12 29 29 29 29 29 7 16 7 16 7 16 7 16 7 16 14 26 27 28 26 27 28 26 27 28 5 16 5 16 5 16 23 24 25 23 24 25 23 24 25 14 14 9 9 6 6 31 32 33 31 32 33 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 34 35 36 34 35 36 34 35 36 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 43 43 43 64.0326 -53.7293 -165.6978 -175.4394 66.7987 -45.1698 -53.9455 -171.7074 76.3241 -47.3837 70.7199 -168.2326 71.3716 -170.5247 -49.4772 -177.3057 -59.202 61.8455 -86.4049 67.9326 153.8974 -51.7651 33.7149 -171.9476 -42.077 75.5886 -165.4943 86.2018 -156.1326 -37.2155 -158.7527 -41.0871 77.83 -87.5186 -12.0295 173.7443 76.2296 119.2733 -165.2376 20.5362 -76.9785 103.8408 38.2428 -173.2311 -21.7144 -70.605 -18.3114 -146.7022 90.5594 -37.8314 -7.2616 -135.6524 -106.7666 124.8426 172.8494 44.4586 -16.5485 -175.3731 -56.5402 65.0347 68.6994 -172.4676 -50.8927 -51.1474 67.6855 -170.7395 40.8244 163.1931 160.7509 -76.8804 -79.228 43.1407 -171.133 -51.3518 70.244 64.3868 -175.8319 -54.2361 -54.704 65.0772 -173.327 24.947 -108.7496 5.8664 172.3124 -18.1667 175.8543 -19.0243 102.9491 -138.3141 141.5655 -96.4611 22.2757 175.2599 -66.0217 54.808 58.5009 177.2193 -61.951 -68.612 50.1064 170.9361 170.8264 -65.3039 54.7783 -70.9086 52.9612 173.0434 55.8684 179.7382 -60.1796 173.7813 -65.821 54.5442 56.4893 176.887 -62.7479 -71.6921 48.7056 169.0707 178.4016 -63.025 58.9721 53.7216 172.2949 -65.7079 -64.1297 54.4437 176.4409 171.4504 -69.0385 52.7611 -63.5289 55.9821 177.7817 52.0864 171.5974 -66.603 -67.2986 172.5477 54.1768 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 484 A 459 A 785 484 2624.4326689749 49 1.00e+00 60 F Berny optimization. saddle point Step number 52 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01547 0.00112 0.00170 0.00225 0.00242 0.00251 0.00277 0.00324 0.00345 0.00372 0.00397 0.00400 0.00433 0.00563 0.00719 0.00759 0.01103 0.01313 0.01546 0.01637 0.02167 0.03240 0.03564 0.03759 0.03934 0.04151 0.04164 0.04233 0.04242 0.04258 0.04263 0.04309 0.04316 0.04357 0.04376 0.04389 0.04431 0.04435 0.04449 0.04480 0.04492 0.04530 0.04615 0.05129 0.05269 0.05451 0.05718 0.05895 0.06400 0.06510 0.06678 0.06889 0.07272 0.07334 0.07512 0.07793 0.08204 0.08901 0.09075 0.09334 0.11030 0.11659 0.11708 0.11788 0.11853 0.11923 0.11974 0.12029 0.12102 0.12191 0.12276 0.12328 0.12776 0.12921 0.13512 0.13604 0.13823 0.13844 0.13883 0.14006 0.14099 0.14297 0.14392 0.14545 0.14720 0.14820 0.15220 0.15469 0.16748 0.17030 0.17451 0.18265 0.19325 0.19916 0.20934 0.21004 0.21704 0.23982 0.25039 0.25990 0.26741 0.27297 0.28068 0.28274 0.28663 0.28985 0.29590 0.29827 0.31709 0.32132 0.33963 0.34173 0.34312 0.34363 0.34382 0.34410 0.34496 0.34507 0.34548 0.34593 0.34676 0.34696 0.34713 0.34751 0.34783 0.34809 0.34834 0.34855 0.34894 0.34999 0.35001 0.35108 0.35146 0.35245 0.35351 0.35663 0.38499 0.43613 0.50630 0.51327 0.55658 2.106313296e-08 -5.45355601e-08 Linear search 1 2 0.00040561 0.00000009 0.00000004 0.00000001 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 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 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 2.87985 2.08174 2.07088 2.07712 2.88357 2.74956 2.96196 2.08146 2.07870 2.07346 4.22790 1.83178 3.32302 3.87424 3.16130 4.59160 4.54702 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-2.93605 0.33496 2.80911 -0.77670 1.37412 -2.83000 -3.10535 -0.95454 1.12453 3.13205 -1.07687 1.03459 1.05435 3.12861 -1.04311 -1.18688 0.88739 2.99885 2.98073 -1.16657 0.96407 -1.24939 0.88650 3.01713 0.98913 3.12503 -1.02753 2.98362 -1.20127 0.90251 1.00226 3.10056 -1.07884 -1.26461 0.83369 2.93747 3.08769 -1.13926 0.99886 0.92482 2.98106 -1.16400 -1.16921 0.88703 3.02515 2.99144 -1.21735 0.91756 -1.14037 0.93403 3.06894 0.90085 2.97524 -1.17304 -1.71116 2.50245 0.42899 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.001781 0.000406 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.673621e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 5 5 6 7 7 7 8 8 8 9 10 10 10 14 14 14 30 30 30 31 31 31 32 32 32 33 33 33 40 40 40 41 41 41 42 2 17 18 19 3 4 7 20 21 22 5 15 6 9 11 12 13 29 8 9 10 26 27 28 16 23 24 25 16 29 30 31 32 33 37 38 39 40 41 42 34 35 36 44 45 46 47 48 49 43 1.524 1.1016 1.0959 1.0992 1.5259 1.455 1.5674 1.1015 1.1 1.0972 2.2373 0.9693 1.7585 2.0502 1.6729 2.4298 2.4062 1.3484 1.5276 1.4262 1.5354 1.1002 1.1007 1.0975 1.6636 1.0974 1.0995 1.099 1.0131 1.1037 1.4739 1.5212 1.5696 1.5226 1.0984 1.1 1.0995 1.5311 1.5309 1.4146 1.0981 1.0985 1.0993 1.0995 1.0984 1.0998 1.0998 1.0992 1.0998 0.9737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 17 17 18 1 1 1 3 3 4 2 2 2 20 20 21 2 2 5 4 4 4 4 6 6 6 6 9 9 9 11 11 12 5 2 2 2 8 8 9 7 7 7 26 26 27 5 5 7 7 7 7 23 23 24 16 16 29 9 6 14 14 14 31 31 32 30 30 30 37 37 38 30 30 30 40 40 41 30 30 30 34 34 35 32 32 32 44 44 45 32 32 32 47 47 48 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 16 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 40 40 40 40 40 40 41 41 41 41 41 41 42 17 18 19 18 19 19 3 4 7 4 7 7 20 21 22 21 22 22 5 15 15 6 9 11 12 9 11 12 13 11 12 13 12 13 13 29 8 9 10 9 10 10 26 27 28 27 28 28 7 16 16 23 24 25 24 25 25 29 30 30 14 14 31 32 33 32 33 33 37 38 39 38 39 39 40 41 42 41 42 42 34 35 36 35 36 36 44 45 46 45 46 46 47 48 49 48 49 49 43 109.916 111.9411 110.0364 107.9773 107.2592 109.5783 109.9927 109.994 113.6313 107.6517 114.5167 100.4535 109.9925 110.5845 112.0463 107.1756 108.1623 108.7251 122.2258 113.1824 114.1192 109.8188 68.5711 77.5211 86.1108 85.7719 100.3123 159.2305 84.4033 145.5095 87.9955 112.3484 96.0296 102.0572 79.6936 117.7036 112.1 106.0936 110.935 108.2999 109.7883 109.5032 109.6891 111.3735 111.2248 107.4461 108.056 108.9208 126.6551 104.3364 110.4458 109.882 111.656 111.3141 107.8405 107.4713 108.5227 98.7895 122.6241 125.8984 142.8861 153.8921 105.684 108.1882 104.1243 114.638 111.5446 111.8536 110.2557 110.2968 112.1209 107.7235 107.8475 108.4572 110.8696 111.9822 107.1487 109.305 106.2602 111.1135 110.5798 110.3557 109.8955 108.6339 108.0803 109.2453 108.5548 110.9866 112.6046 107.3993 108.1225 108.9982 108.8924 111.7286 112.7593 107.7133 107.1824 108.3467 110.5413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A100 4 5 13 6 -1 194.2221 -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 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 17 17 17 18 18 18 19 19 19 1 1 1 4 4 4 7 7 7 1 1 3 3 7 7 1 1 1 3 3 3 4 4 4 2 2 2 2 15 15 15 15 4 9 11 12 13 4 4 6 6 11 11 12 12 13 13 5 2 2 2 9 9 9 10 10 10 2 2 8 8 10 10 2 2 2 8 8 8 9 9 9 5 7 29 30 16 30 16 16 16 29 29 29 14 14 14 32 32 32 33 33 33 14 14 14 31 31 31 33 33 33 14 14 14 31 31 31 32 32 32 30 30 30 41 41 41 42 42 42 30 30 30 40 40 40 42 42 42 30 40 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 14 14 14 14 14 14 14 14 14 14 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 29 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 29 29 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 42 42 3 4 7 3 4 7 3 4 7 20 21 22 20 21 22 20 21 22 5 15 5 15 5 15 8 9 10 8 9 10 8 9 10 6 9 11 12 6 9 11 12 29 29 29 29 29 7 16 7 16 7 16 7 16 7 16 14 26 27 28 26 27 28 26 27 28 5 16 5 16 5 16 23 24 25 23 24 25 23 24 25 14 14 9 9 6 6 31 32 33 31 32 33 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 34 35 36 34 35 36 34 35 36 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 43 43 64.0722 -54.336 -166.0483 -175.9373 65.6546 -46.0578 -53.8342 -172.2424 76.0453 -48.2937 69.8906 -168.6384 71.5476 -170.2681 -48.7971 -177.6957 -59.5114 61.9595 -85.9107 56.7845 154.2488 -63.056 34.1482 176.8433 -40.1092 77.9164 -163.2407 87.4607 -154.5137 -35.6707 -157.5121 -39.4864 79.3565 -91.2182 -14.2584 172.1707 75.1125 126.4011 -156.6391 29.7899 -67.2683 98.3613 32.9468 178.6966 -39.9654 -80.0292 -15.6487 -145.4118 97.5695 -32.1936 -4.5169 -134.28 -102.2564 127.9805 179.7458 49.9827 -36.0748 -175.3036 -56.4883 65.2163 67.9902 -173.1946 -51.4899 -51.528 67.2872 -171.0081 38.1824 165.5432 158.7028 -73.9364 -81.5999 45.7609 -172.689 -53.0772 68.3773 62.8574 -177.5309 -56.0763 -55.9221 63.6897 -174.8558 42.4984 -96.3432 -24.7526 -168.2124 19.1909 160.9456 -44.514 78.7181 -162.1578 -177.9318 -54.6997 64.4244 179.4496 -61.7043 59.274 60.4068 179.253 -59.7688 -68.0084 50.8377 171.816 170.7982 -66.8276 55.2515 -71.5733 50.8009 172.88 56.6865 179.0606 -58.8602 170.9381 -68.8406 51.7005 57.4195 177.6408 -61.8181 -72.465 47.7562 168.2973 176.9175 -65.2691 57.2372 52.9987 170.812 -66.6816 -66.9848 50.8286 173.3349 171.3831 -69.7641 52.5557 -65.3555 53.4973 175.8171 51.5997 170.4525 -67.2277 -98.0465 143.3758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.97079999999994 AuxInfo=1/1/N:40,41,31,33,32,30,42,6,14,29;1,3,8,10,2,7,4,9;12;13;5;11/E:(1,2)(3,4);(1,2)(3,4);;;;/CRV:8-1,9.3,10.2;8-1;;;;/rA:49CCCO3MoOCCOCO1ClClO3HHHHHHHHHHHHHHH2CCCCHHHHHHCCOHHHHHHH/rB:s1;s2;s2;s4;s5;s2;s7;s5s7;s7;s5;s5;s5;;s4;s14;s1;s1;s1;s3;s3;s3;s10;s10;s10;s8;s8;s8;s6s14;s14;s30;s30;s30;s33;s33;s33;s31;s31;s31;s32;s32;s32;s42;s40;s40;s40;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.522735 0.000000 2.502249 1.523163 0.000000 2.436254 1.469465 2.411732 0.000000 3.894206 3.238981 4.465138 2.171163 0.000000 5.107762 4.034471 4.974427 3.151589 1.806148 0.000000 2.584302 1.562808 2.594249 2.342225 3.161577 3.444771 0.000000 2.923607 2.559145 3.360180 3.704864 4.447248 4.759740 1.527527 0.000000 3.071836 2.384511 3.735235 2.439417 2.149569 2.613250 1.430392 2.399910 0.000000 3.913524 2.557381 2.894242 3.005285 3.747904 3.291670 1.533486 2.506347 2.423391 0.000000 4.598387 3.949121 4.832049 2.512456 1.668240 2.676847 4.366127 5.774488 3.679568 4.751798 0.000000 3.420675 3.781115 5.184968 3.172824 2.403694 4.146538 4.102996 4.864497 3.154925 5.310610 3.088893 0.000000 5.833585 5.453911 6.790421 4.536565 2.386464 2.868217 5.039914 6.001220 3.670124 5.598112 3.210560 3.130945 0.000000 5.504613 4.642958 5.728168 4.458781 3.289291 2.389301 3.347778 3.973246 2.442045 3.296503 4.761852 4.853828 3.529045 0.000000 2.718498 2.051590 2.568736 0.971037 2.759608 3.835534 3.237356 4.521546 3.388362 3.822185 2.513407 3.456783 5.060479 5.377806 0.000000 4.450867 3.682552 4.866907 3.657925 2.786723 2.431929 2.390562 3.023446 1.415394 2.724510 4.377232 4.105929 3.535230 1.081434 4.609496 0.000000 1.100635 2.161094 2.778207 2.635108 4.231189 5.605786 3.517210 4.008460 3.912395 4.713298 4.553764 3.533875 6.204768 6.344069 2.509585 5.325302 0.000000 1.096014 2.183346 3.469592 2.768127 3.582743 4.946417 2.755379 2.979472 2.755629 4.246301 4.504515 2.650274 5.177754 5.130366 3.183506 4.073583 1.781859 0.000000 1.098823 2.159480 2.695910 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9.422597 8.036729 6.304016 5.391725 6.915097 7.074809 5.891598 6.927522 7.657550 7.413517 5.232943 3.820220 8.873515 4.390480 9.721528 8.235106 9.342072 10.329941 9.701588 9.345142 6.075670 7.146088 7.823139 6.343132 8.053066 7.197231 4.284430 2.553467 3.204091 1.531134 3.002526 2.774894 3.182700 4.058742 2.899414 4.161163 3.653551 0.000000 6.756799 6.443721 7.795304 6.306212 4.616621 4.369041 5.261925 5.349325 4.084685 5.777271 6.142052 5.167713 3.638622 3.030790 7.095479 3.008498 7.590595 5.992488 7.257330 8.599819 8.096950 7.955523 5.195074 6.112889 6.731458 4.851791 6.418705 5.198671 3.480132 2.570231 3.025972 1.530903 3.919824 4.292859 4.167142 4.718136 3.344817 4.050467 2.715113 2.497576 0.000000 7.562784 6.853087 8.043673 6.298954 4.341931 3.351339 5.766505 6.392735 4.558905 5.813044 5.483949 5.776022 3.203883 2.759881 7.035791 3.358478 8.264442 6.991237 8.260611 8.837094 8.551653 7.898315 5.208109 5.738864 6.852474 5.963103 7.422159 6.550950 2.603546 2.402944 3.783820 1.414641 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4.119254 9.267946 4.872246 10.326699 8.938754 9.998177 10.733998 10.120194 9.612935 6.305977 7.308352 8.076163 6.934737 8.619323 7.923671 4.470353 2.848286 3.676536 2.180693 2.702639 2.281789 2.694300 3.772365 3.347499 4.455685 4.357565 1.098369 3.460124 2.553793 3.494885 1.771312 0.000000 9.081305 8.529952 9.662389 8.492109 6.932334 6.091155 7.105511 7.038839 6.215811 7.122026 8.388819 7.917862 6.046131 4.200098 9.370956 4.678027 10.012699 8.464685 9.444197 10.612524 9.820686 9.632282 6.205985 7.487532 7.924721 6.196941 7.959148 7.152508 4.880750 2.808080 2.900827 2.201904 3.326956 2.887775 3.806636 4.257322 2.267839 3.850474 3.323406 1.099781 2.829920 3.337132 4.067759 1.780631 1.789529 0.000000 7.348771 7.144679 8.557559 6.874425 4.996190 4.874654 6.101562 6.253904 4.823307 6.701794 6.386773 5.297429 3.492058 3.944372 7.578868 3.936674 8.093061 6.498131 7.917444 9.287133 8.930166 8.743953 6.187843 6.952445 7.692630 5.847636 7.339899 5.994062 4.183726 3.509833 4.083917 2.154858 4.707702 5.017092 4.771918 5.598324 4.280465 5.127255 3.786862 2.764813 1.099757 2.619526 2.478326 2.466904 3.716229 3.247491 0.000000 7.047739 6.833319 8.150498 6.910536 5.443500 5.255559 5.568094 5.350999 4.566102 6.112787 7.037913 5.793508 4.659512 3.582457 7.732754 3.472350 7.956109 6.276911 7.397338 8.992225 8.313262 8.377845 5.466490 6.612727 6.963526 4.725851 6.363149 5.143540 4.260343 2.917258 2.809762 2.190413 4.297252 4.489280 4.766559 5.035894 2.909891 3.864168 2.308083 2.710832 1.099214 3.381097 3.492480 2.914800 3.767095 2.597608 1.775765 0.000000 5.684740 5.429332 6.828549 5.301204 3.698465 3.751407 4.347549 4.510742 3.111278 5.045454 5.280800 4.130387 3.051415 2.694658 6.072248 2.357672 6.498751 4.908097 6.225849 7.587396 7.166332 7.056010 4.628928 5.386142 6.016487 4.186245 5.604887 4.300107 3.044802 2.797026 3.237775 2.203600 4.233107 4.823305 4.461172 4.853249 3.847205 4.100824 2.731670 3.479076 1.099778 2.795503 2.447564 3.705531 4.342859 3.822116 1.770191 1.782925 0.000000 C12H28Cl2MoO6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.97079999999994 AuxInfo=1/1/N:40,41,31,33,32,30,42,14;1,3,8,10,2,7,4,9;12;13;5;6;11/E:2*(1,2)(3,4);;;;;/CRV:8.3;8-1;;;;;/rA:49CCCO3MoO1CCOCO1ClClO3HHHHHHHHHHHHHHHCCCCHHHHHHCCOHHHHHHH/rB:s1;s2;s2;s4;s5;s2;s7;s5s7;s7;s5;s5;s5;;s4;s14;s1;s1;s1;s3;s3;s3;s10;s10;s10;s8;s8;s8;s14;s14;s30;s30;s30;s33;s33;s33;s31;s31;s31;s32;s32;s32;s42;s40;s40;s40;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3173134 0.1750429 0.1390140 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 144 vectors produced by pass 0 Test12= 7.08D-14 1.00D-09 XBig12= 6.35D-01 1.40D-01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 7.08D-14 1.00D-09 XBig12= 2.29D-01 4.67D-02. 144 vectors produced by pass 2 Test12= 7.08D-14 1.00D-09 XBig12= 3.43D-03 4.72D-03. 144 vectors produced by pass 3 Test12= 7.08D-14 1.00D-09 XBig12= 2.34D-05 3.53D-04. 144 vectors produced by pass 4 Test12= 7.08D-14 1.00D-09 XBig12= 5.67D-08 1.63D-05. 102 vectors produced by pass 5 Test12= 7.08D-14 1.00D-09 XBig12= 7.62D-11 5.46D-07. 28 vectors produced by pass 6 Test12= 7.08D-14 1.00D-09 XBig12= 9.45D-14 2.56D-08. InvSVY: IOpt=1 It= 1 EMax= 8.68D-16 Solved reduced A of dimension 850 with 150 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 6 6 8 42 8 6 6 8 6 8 17 17 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 1 1 1 1 1 6 6 8 1 1 1 1 1 1 1 0.000363386 0.000451499 -0.000028075 0.000129376 -0.001562292 -0.000533074 0.000300582 -0.000145626 0.000040368 -0.003443358 0.003695694 -0.000530891 0.023219990 0.007254085 -0.011222859 -0.013103625 -0.005545641 0.017169151 0.002042614 -0.003088447 0.000665994 -0.000489446 0.000085263 0.000005071 -0.003782148 -0.006881178 -0.002864486 -0.000578827 0.000472317 -0.000158877 0.000139625 0.002233158 0.000865967 0.000284070 0.001833283 -0.001612929 -0.001716814 0.002449302 -0.000185102 -0.020521705 -0.006398577 -0.003615866 0.001444671 -0.000238704 0.000678924 0.009158252 0.007201827 0.005387367 -0.000153903 -0.000250716 0.000265256 0.000000148 -0.000506210 -0.000238711 -0.000175904 0.000155675 0.000145246 -0.000442813 0.000204440 -0.000000940 -0.000296860 0.000165269 -0.000127528 0.000011228 0.000112251 -0.000116328 0.000027189 -0.000288109 -0.000013277 0.000342562 -0.000127832 0.000092013 0.000000784 0.000395060 -0.000214774 0.000071191 -0.000090781 0.000035988 -0.000044969 0.000460049 0.000126387 0.000177150 -0.000130731 -0.000147697 0.007858406 -0.000790125 -0.003990172 -0.000883861 -0.001175541 0.000090673 -0.000122407 0.000048031 -0.000087353 -0.000205877 -0.002867917 -0.001016194 -0.000030795 -0.000016074 0.000056922 0.000129522 -0.000003706 -0.000062587 0.000002090 -0.000079148 0.000290392 -0.000105857 0.000068517 -0.000190577 0.000073732 0.000081834 0.000066163 -0.000098759 0.000262909 -0.000069290 -0.000034069 -0.000042657 0.000109196 0.000141010 0.000100514 -0.000059459 -0.000152240 0.000319278 0.000024260 0.000557543 0.003214118 0.000851668 -0.000031390 -0.000947363 -0.000091652 -0.000145406 0.000020070 -0.000334453 -0.000000283 -0.000369241 0.000088112 0.000114964 0.000282532 0.000244387 -0.000265181 0.000074498 -0.000226880 0.000116189 0.000208019 0.000316584 0.000120222 -0.000302878 0.000123940 0.023219990 0.003777083 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 11 -1912.95794951 -0.0000 PT345968.200S Tue Mar 7 23:42:54 2023 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1912.9579495 0. 0. 0. 4.019E-9 5.915E-6 C01 [X(C12H28Cl2Mo1O6)] 0.1325004 4.3799423 -0.3530046 0.000002103 0.000001493 0.000001942 -0.000005883 0.000001024 0.000007722 0.000000778 0.000004607 0.000002052 0.000007820 0.000004773 -0.000015190 0.000002886 -0.000008003 -0.000007924 -0.000012907 0.000004605 0.000021195 0.000003018 0.000003022 0.000001952 0.000000705 0.000001768 0.000000932 0.000002918 0.000013764 0.000003706 0.000000318 -0.000000561 0.000000292 0.000009201 0.000001369 -0.000012038 0.000003244 0.000002885 -0.000002172 -0.000003525 -0.000002977 -0.000003660 0.000009132 -0.000026869 -0.000028082 -0.000001255 0.000005928 0.000004092 -0.000022763 -0.000001289 0.000010987 -0.000001767 0.000003945 0.000001048 -0.000000951 0.000002320 -0.000000236 0.000000612 0.000002069 0.000001033 0.000000024 0.000005375 0.000002024 0.000002505 0.000003988 0.000000867 -0.000000126 0.000003187 0.000000747 0.000002882 0.000001382 0.000000485 -0.000000123 0.000003522 0.000000567 0.000003022 0.000002751 0.000002292 0.000000899 0.000000938 0.000002937 0.000002649 0.000001670 0.000001858 0.000001100 0.000000275 0.000001016 0.000003965 0.000014807 0.000009162 -0.000003789 0.000005019 -0.000007496 0.000000314 -0.000002242 0.000001235 -0.000000516 -0.000000694 0.000005563 0.000005576 -0.000002013 0.000002613 -0.000001187 -0.000002787 -0.000002341 -0.000001350 -0.000000281 -0.000002730 0.000000500 -0.000001451 0.000000243 0.000001095 -0.000002885 0.000000525 0.000001889 -0.000001079 0.000001355 0.000003150 -0.000002456 0.000001003 0.000000844 -0.000005658 -0.000003261 0.000000771 -0.000002398 -0.000002194 -0.000012406 -0.000004109 0.000001509 -0.000002940 -0.000003156 -0.000002364 -0.000001629 -0.000004672 -0.000001939 -0.000000573 -0.000003854 -0.000000992 0.000000367 -0.000004483 -0.000000554 -0.000001195 -0.000003467 -0.000000878 -0.000001923 -0.000004161 0.000000821 0.000002518 -0.000004944 0.000000278 406.97079999999994 AuxInfo=1/1/N:40,41,31,33,32,30,42,14;1,3,8,10,2,7,4,9;12;13;5;6;11/E:2*(1,2)(3,4);;;;;/CRV:8.3;8-1;;;;;/rA:49CCCO3MoO1CCOCO1ClClO3HHHHHHHHHHHHHHHCCCCHHHHHHCCOHHHHHHH/rB:s1;s2;s2;s4;s5;s2;s7;s5s7;s7;s5;s5;s5;;s4;s14;s1;s1;s1;s3;s3;s3;s10;s10;s10;s8;s8;s8;s14;s14;s30;s30;s30;s33;s33;s33;s31;s31;s31;s32;s32;s32;s42;s40;s40;s40;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-NODE6 SOFIA ts-12pinp0s frequency and population ES64L-G16RevA.03 7-Mar-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 141 C1[X(C12H28Cl2MoO6)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.97079999999994 AuxInfo=1/1/N:40,41,31,33,32,30,42,14;1,3,8,10,2,7,4,9;12;13;5;6;11/E:2*(1,2)(3,4);;;;;/CRV:8.3;8-1;;;;;/rA:49CCCO3MoO1CCOCO1ClClO3HHHHHHHHHHHHHHHCCCCHHHHHHCCOHHHHHHH/rB:s1;s2;s2;s4;s5;s2;s7;s5s7;s7;s5;s5;s5;;s4;s14;s1;s1;s1;s3;s3;s3;s10;s10;s10;s8;s8;s8;s14;s14;s30;s30;s30;s33;s33;s33;s31;s31;s31;s32;s32;s32;s42;s40;s40;s40;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=28Gb NProcShared=16 Chk=ts-12pinp0s.chk #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(UltraFineGrid 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-5,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 ts-12pinp0s frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "ts-12pinp0s.chk" 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 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 5 5 6 7 7 7 8 8 8 9 10 10 10 14 14 14 30 30 30 31 31 31 32 32 32 33 33 33 40 40 40 41 41 41 42 2 17 18 19 3 4 7 20 21 22 5 15 6 9 11 12 13 29 8 9 10 26 27 28 16 23 24 25 16 29 30 31 32 33 37 38 39 40 41 42 34 35 36 44 45 46 47 48 49 43 1.524 1.1016 1.0959 1.0992 1.5259 1.455 1.5674 1.1015 1.1 1.0972 2.2373 0.9693 1.7585 2.0502 1.6729 2.4298 2.4062 1.3484 1.5276 1.4262 1.5354 1.1002 1.1007 1.0975 1.6636 1.0974 1.0995 1.099 1.0131 1.1037 1.4739 1.5212 1.5696 1.5226 1.0984 1.1 1.0995 1.5311 1.5309 1.4146 1.0981 1.0985 1.0993 1.0995 1.0984 1.0998 1.0998 1.0992 1.0998 0.9737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 2 2 2 17 17 18 1 1 1 3 3 4 2 2 2 20 20 21 2 2 5 4 4 4 4 6 6 6 6 9 9 9 11 11 12 5 2 2 2 8 8 9 7 7 7 26 26 27 5 5 7 7 7 7 23 23 24 16 16 29 9 6 14 14 14 31 31 32 30 30 30 37 37 38 30 30 30 40 40 41 30 30 30 34 34 35 32 32 32 44 44 45 32 32 32 47 47 48 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 16 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 40 40 40 40 40 40 41 41 41 41 41 41 42 17 18 19 18 19 19 3 4 7 4 7 7 20 21 22 21 22 22 5 15 15 6 9 11 12 9 11 12 13 11 12 13 12 13 13 29 8 9 10 9 10 10 26 27 28 27 28 28 7 16 16 23 24 25 24 25 25 29 30 30 14 14 31 32 33 32 33 33 37 38 39 38 39 39 40 41 42 41 42 42 34 35 36 35 36 36 44 45 46 45 46 46 47 48 49 48 49 49 43 109.916 111.9411 110.0364 107.9773 107.2592 109.5783 109.9927 109.994 113.6313 107.6517 114.5167 100.4535 109.9925 110.5845 112.0463 107.1756 108.1623 108.7251 122.2258 113.1824 114.1192 109.8188 68.5711 77.5211 86.1108 85.7719 100.3123 159.2305 84.4033 145.5095 87.9955 112.3484 96.0296 102.0572 79.6936 117.7036 112.1 106.0936 110.935 108.2999 109.7883 109.5032 109.6891 111.3735 111.2248 107.4461 108.056 108.9208 126.6551 104.3364 110.4458 109.882 111.656 111.3141 107.8405 107.4713 108.5227 98.7895 122.6241 125.8984 142.8861 153.8921 105.684 108.1882 104.1243 114.638 111.5446 111.8536 110.2557 110.2968 112.1209 107.7235 107.8475 108.4572 110.8696 111.9822 107.1487 109.305 106.2602 111.1135 110.5798 110.3557 109.8955 108.6339 108.0803 109.2453 108.5548 110.9866 112.6046 107.3993 108.1225 108.9982 108.8924 111.7286 112.7593 107.7133 107.1824 108.3467 110.5413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A100 A101 4 4 5 5 13 13 6 6 -1 -2 194.2221 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.3905 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 17 17 17 18 18 18 19 19 19 1 1 1 4 4 4 7 7 7 1 1 3 3 7 7 1 1 1 3 3 3 4 4 4 2 2 2 2 15 15 15 15 4 9 11 12 13 4 4 6 6 11 11 12 12 13 13 5 2 2 2 9 9 9 10 10 10 2 2 8 8 10 10 2 2 2 8 8 8 9 9 9 5 7 29 30 16 30 16 16 16 29 29 29 14 14 14 32 32 32 33 33 33 14 14 14 31 31 31 33 33 33 14 14 14 31 31 31 32 32 32 30 30 30 41 41 41 42 42 42 30 30 30 40 40 40 42 42 42 30 40 41 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 14 14 14 14 14 14 14 14 14 14 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 29 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 29 29 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 42 42 42 3 4 7 3 4 7 3 4 7 20 21 22 20 21 22 20 21 22 5 15 5 15 5 15 8 9 10 8 9 10 8 9 10 6 9 11 12 6 9 11 12 29 29 29 29 29 7 16 7 16 7 16 7 16 7 16 14 26 27 28 26 27 28 26 27 28 5 16 5 16 5 16 23 24 25 23 24 25 23 24 25 14 14 9 9 6 6 31 32 33 31 32 33 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 34 35 36 34 35 36 34 35 36 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 43 43 43 64.0722 -54.336 -166.0483 -175.9373 65.6546 -46.0578 -53.8342 -172.2424 76.0453 -48.2937 69.8906 -168.6384 71.5476 -170.2681 -48.7971 -177.6957 -59.5114 61.9595 -85.9107 56.7845 154.2488 -63.056 34.1482 176.8433 -40.1092 77.9164 -163.2407 87.4607 -154.5137 -35.6707 -157.5121 -39.4864 79.3565 -91.2182 -14.2584 172.1707 75.1125 126.4011 -156.6391 29.7899 -67.2683 98.3613 32.9468 178.6966 -39.9654 -80.0292 -15.6487 -145.4118 97.5695 -32.1936 -4.5169 -134.28 -102.2564 127.9805 179.7458 49.9827 -36.0748 -175.3036 -56.4883 65.2163 67.9902 -173.1946 -51.4899 -51.528 67.2872 -171.0081 38.1824 165.5432 158.7028 -73.9364 -81.5999 45.7609 -172.689 -53.0772 68.3773 62.8574 -177.5309 -56.0763 -55.9221 63.6897 -174.8558 42.4984 -96.3432 -24.7526 -168.2124 19.1909 160.9456 -44.514 78.7181 -162.1578 -177.9318 -54.6997 64.4244 179.4496 -61.7043 59.274 60.4068 179.253 -59.7688 -68.0084 50.8377 171.816 170.7982 -66.8276 55.2515 -71.5733 50.8009 172.88 56.6865 179.0606 -58.8602 170.9381 -68.8406 51.7005 57.4195 177.6408 -61.8181 -72.465 47.7562 168.2973 176.9175 -65.2691 57.2372 52.9987 170.812 -66.6816 -66.9848 50.8286 173.3349 171.3831 -69.7641 52.5557 -65.3555 53.4973 175.8171 51.5997 170.4525 -67.2277 -98.0465 143.3758 24.5742 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. -0.01214 0.00156 0.00179 0.00227 0.00269 0.00294 0.00312 0.00332 0.00343 0.00371 0.00384 0.00410 0.00413 0.00472 0.00501 0.00694 0.00914 0.01096 0.01413 0.01505 0.02086 0.03071 0.03279 0.03731 0.03904 0.04000 0.04107 0.04207 0.04228 0.04250 0.04276 0.04286 0.04294 0.04325 0.04334 0.04364 0.04412 0.04424 0.04452 0.04464 0.04495 0.04523 0.04554 0.04721 0.04963 0.05145 0.05585 0.06047 0.06246 0.06359 0.06667 0.06818 0.07248 0.07497 0.07722 0.07913 0.08166 0.08982 0.09170 0.09391 0.11301 0.11650 0.11746 0.11781 0.11864 0.11885 0.11961 0.12054 0.12127 0.12258 0.12312 0.12536 0.12756 0.13012 0.13449 0.13827 0.13835 0.13942 0.14020 0.14165 0.14284 0.14360 0.14546 0.14728 0.14997 0.15045 0.15486 0.15648 0.16873 0.17395 0.17641 0.18724 0.19552 0.20407 0.21201 0.21953 0.22523 0.23797 0.25057 0.26301 0.26568 0.27465 0.28193 0.28293 0.28512 0.29216 0.29633 0.32279 0.32912 0.33342 0.33985 0.34148 0.34317 0.34407 0.34444 0.34471 0.34520 0.34572 0.34604 0.34626 0.34651 0.34660 0.34685 0.34767 0.34775 0.34833 0.34914 0.34925 0.35041 0.35081 0.35188 0.35207 0.35369 0.35470 0.35818 0.37554 0.39897 0.45127 0.48376 0.51861 0.54943 Angle between quadratic step and forces= 67.57 degrees. 1 2 0.00017965 0.00000002 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 R44 R45 R46 R47 R48 R49 R50 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 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 2.87985 2.08174 2.07088 2.07712 2.88357 2.74956 2.96196 2.08146 2.07870 2.07346 4.22790 1.83178 3.32302 3.87424 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1.81730 2.00082 1.94682 1.95221 1.92431 1.92505 1.95689 1.88012 1.88229 1.89294 1.93503 1.95450 1.87007 1.90775 1.85460 1.93926 1.93001 1.92609 1.91802 1.89602 1.88635 1.90666 1.89464 1.93709 1.96532 1.87447 1.88709 1.90237 1.90052 1.95008 1.96800 1.87994 1.87067 1.89101 1.92936 3.38976 3.11356 1.11828 -0.94832 -2.89809 -3.07063 1.14595 -0.80382 -0.93954 -3.00614 1.32727 -0.84268 1.22003 -2.94309 1.24897 -2.97150 -0.85144 -3.10117 -1.03845 1.08161 -1.49929 0.99083 2.69229 -1.10078 0.59616 3.08627 -0.70010 1.35986 -2.84912 1.52640 -2.69683 -0.62262 -2.74921 -0.68926 1.38495 -1.59216 -0.24899 3.00487 1.31076 2.20640 -2.73362 0.52024 -1.17387 1.71666 0.57498 3.11881 -0.69736 -1.39690 -0.27302 -2.53778 1.70295 -0.56180 -0.07862 -2.34338 -1.78470 2.23372 3.13719 0.87244 -0.62957 -3.05963 -0.98592 1.13823 1.18663 -3.02284 -0.89869 -0.89938 1.17434 -2.98470 0.66636 2.88915 2.76983 -1.29056 -1.42423 0.79857 -3.01390 -0.92627 1.19351 1.09720 -3.09836 -0.97858 -0.97593 1.11170 -3.05170 0.74169 -1.68148 -0.43205 -2.93578 0.33483 2.80901 -0.77691 1.37391 -2.83019 -3.10547 -0.95465 1.12443 3.13205 -1.07689 1.03460 1.05438 3.12862 -1.04307 -1.18690 0.88735 2.99884 2.98081 -1.16649 0.96415 -1.24934 0.88653 3.01718 0.98922 3.12510 -1.02744 2.98349 -1.20140 0.90240 1.00218 3.10047 -1.07891 -1.26474 0.83355 2.93735 3.08782 -1.13913 0.99901 0.92497 2.98120 -1.16384 -1.16911 0.88712 3.02526 2.99147 -1.21733 0.91758 -1.14037 0.93402 3.06893 0.90089 2.97528 -1.17300 -1.71139 2.50223 0.42875 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.000692 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.449589e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 5 5 6 7 7 7 8 8 8 9 10 10 10 14 14 14 30 30 30 31 31 31 32 32 32 33 33 33 40 40 40 41 41 41 42 2 17 18 19 3 4 7 20 21 22 5 15 6 9 11 12 13 29 8 9 10 26 27 28 16 23 24 25 16 29 30 31 32 33 37 38 39 40 41 42 34 35 36 44 45 46 47 48 49 43 1.524 1.1016 1.0959 1.0992 1.5259 1.455 1.5674 1.1015 1.1 1.0972 2.2373 0.9693 1.7585 2.0502 1.6729 2.4298 2.4062 1.3484 1.5276 1.4262 1.5354 1.1002 1.1007 1.0975 1.6636 1.0974 1.0995 1.099 1.0131 1.1037 1.4739 1.5212 1.5696 1.5226 1.0984 1.1 1.0995 1.5311 1.5309 1.4146 1.0981 1.0985 1.0993 1.0995 1.0984 1.0998 1.0998 1.0992 1.0998 0.9737 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 17 17 18 1 1 1 3 3 4 2 2 2 20 20 21 2 2 5 4 4 4 4 6 6 6 6 9 9 9 11 11 12 5 2 2 2 8 8 9 7 7 7 26 26 27 5 5 7 7 7 7 23 23 24 16 16 29 9 6 14 14 14 31 31 32 30 30 30 37 37 38 30 30 30 40 40 41 30 30 30 34 34 35 32 32 32 44 44 45 32 32 32 47 47 48 32 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 14 14 14 16 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 40 40 40 40 40 40 41 41 41 41 41 41 42 17 18 19 18 19 19 3 4 7 4 7 7 20 21 22 21 22 22 5 15 15 6 9 11 12 9 11 12 13 11 12 13 12 13 13 29 8 9 10 9 10 10 26 27 28 27 28 28 7 16 16 23 24 25 24 25 25 29 30 30 14 14 31 32 33 32 33 33 37 38 39 38 39 39 40 41 42 41 42 42 34 35 36 35 36 36 44 45 46 45 46 46 47 48 49 48 49 49 43 109.916 111.9411 110.0364 107.9773 107.2592 109.5783 109.9927 109.994 113.6313 107.6517 114.5167 100.4535 109.9925 110.5845 112.0463 107.1756 108.1623 108.7251 122.2258 113.1824 114.1192 109.8188 68.5711 77.5211 86.1108 85.7719 100.3123 159.2305 84.4033 145.5095 87.9955 112.3484 96.0296 102.0572 79.6936 117.7036 112.1 106.0936 110.935 108.2999 109.7883 109.5032 109.6891 111.3735 111.2248 107.4461 108.056 108.9208 126.6551 104.3364 110.4458 109.882 111.656 111.3141 107.8405 107.4713 108.5227 98.7895 122.6241 125.8984 142.8861 153.8921 105.684 108.1882 104.1243 114.638 111.5446 111.8536 110.2557 110.2968 112.1209 107.7235 107.8475 108.4572 110.8696 111.9822 107.1487 109.305 106.2602 111.1135 110.5798 110.3557 109.8955 108.6339 108.0803 109.2453 108.5548 110.9866 112.6046 107.3993 108.1225 108.9982 108.8924 111.7286 112.7593 107.7133 107.1824 108.3467 110.5413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A100 4 5 13 6 -1 194.2221 -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 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 17 17 17 18 18 18 19 19 19 1 1 1 4 4 4 7 7 7 1 1 3 3 7 7 1 1 1 3 3 3 4 4 4 2 2 2 2 15 15 15 15 4 9 11 12 13 4 4 6 6 11 11 12 12 13 13 5 2 2 2 9 9 9 10 10 10 2 2 8 8 10 10 2 2 2 8 8 8 9 9 9 5 7 29 30 16 30 16 16 16 29 29 29 14 14 14 32 32 32 33 33 33 14 14 14 31 31 31 33 33 33 14 14 14 31 31 31 32 32 32 30 30 30 41 41 41 42 42 42 30 30 30 40 40 40 42 42 42 30 40 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 14 14 14 14 14 14 14 14 14 14 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 29 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 16 16 16 16 29 29 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 42 42 3 4 7 3 4 7 3 4 7 20 21 22 20 21 22 20 21 22 5 15 5 15 5 15 8 9 10 8 9 10 8 9 10 6 9 11 12 6 9 11 12 29 29 29 29 29 7 16 7 16 7 16 7 16 7 16 14 26 27 28 26 27 28 26 27 28 5 16 5 16 5 16 23 24 25 23 24 25 23 24 25 14 14 9 9 6 6 31 32 33 31 32 33 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 34 35 36 34 35 36 34 35 36 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 43 43 64.0722 -54.336 -166.0483 -175.9373 65.6546 -46.0578 -53.8342 -172.2424 76.0453 -48.2937 69.8906 -168.6384 71.5476 -170.2681 -48.7971 -177.6957 -59.5114 61.9595 -85.9107 56.7845 154.2488 -63.056 34.1482 176.8433 -40.1092 77.9164 -163.2407 87.4607 -154.5137 -35.6707 -157.5121 -39.4864 79.3565 -91.2182 -14.2584 172.1707 75.1125 126.4011 -156.6391 29.7899 -67.2683 98.3613 32.9468 178.6966 -39.9654 -80.0292 -15.6487 -145.4118 97.5695 -32.1936 -4.5169 -134.28 -102.2564 127.9805 179.7458 49.9827 -36.0748 -175.3036 -56.4883 65.2163 67.9902 -173.1946 -51.4899 -51.528 67.2872 -171.0081 38.1824 165.5432 158.7028 -73.9364 -81.5999 45.7609 -172.689 -53.0772 68.3773 62.8574 -177.5309 -56.0763 -55.9221 63.6897 -174.8558 42.4984 -96.3432 -24.7526 -168.2124 19.1909 160.9456 -44.514 78.7181 -162.1578 -177.9318 -54.6997 64.4244 179.4496 -61.7043 59.274 60.4068 179.253 -59.7688 -68.0084 50.8377 171.816 170.7982 -66.8276 55.2515 -71.5733 50.8009 172.88 56.6865 179.0606 -58.8602 170.9381 -68.8406 51.7005 57.4195 177.6408 -61.8181 -72.465 47.7562 168.2973 176.9175 -65.2691 57.2372 52.9987 170.812 -66.6816 -66.9848 50.8286 173.3349 171.3831 -69.7641 52.5557 -65.3555 53.4973 175.8171 51.5997 170.4525 -67.2277 -98.0465 143.3758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 484 A 459 A 459 785 484 98 98 2634.8057130824 49 49 49 1.00e+00 60 F 0.000000 1.523954 0.000000 2.498201 1.525922 0.000000 2.440451 1.455006 2.406648 0.000000 3.910233 3.254903 4.508980 2.237306 0.000000 5.200959 4.167270 5.158161 3.281086 1.758468 0.000000 2.587310 1.567404 2.601948 2.324084 3.119073 3.549240 0.000000 2.917018 2.567519 3.385151 3.685472 4.364619 4.816600 1.527646 0.000000 3.106406 2.393810 3.738872 2.420150 2.050161 2.600727 1.426247 2.395022 0.000000 3.908438 2.556167 2.882241 3.001716 3.756006 3.494427 1.535397 2.505852 2.419469 0.000000 4.552164 3.898457 4.821080 2.487290 1.672885 2.635141 4.285763 5.673325 3.557434 4.724554 0.000000 3.360669 3.737886 5.157932 3.189341 2.429772 4.121411 4.039660 4.740475 3.123855 5.293747 3.091322 0.000000 5.836459 5.498947 6.861877 4.607384 2.406179 2.838417 5.091215 5.990152 3.707333 5.736977 3.204668 3.098626 0.000000 5.615438 4.678564 5.690988 4.515337 3.376945 2.389323 3.340525 3.950149 2.545930 3.168589 4.805639 5.099025 3.937120 0.000000 2.646779 2.041341 2.649702 0.969334 2.778050 3.960675 3.226643 4.492663 3.328029 3.883448 2.470646 3.331047 5.026180 5.430634 0.000000 4.698504 3.899617 5.038082 3.894533 2.942758 2.515872 2.541548 3.076968 1.663611 2.779748 4.514420 4.354575 3.787052 1.013052 4.826764 0.000000 1.101607 2.163264 2.773277 2.652381 4.283406 5.711562 3.522750 4.004931 3.946790 4.712860 4.539093 3.507929 6.211516 6.470351 2.439095 5.595117 0.000000 1.095863 2.184350 3.467723 2.768805 3.571509 4.992939 2.762585 2.966987 2.804871 4.254017 4.430932 2.557880 5.149369 5.308833 3.063902 4.345392 1.777538 0.000000 1.099166 2.162965 2.691146 3.388883 4.893402 6.053475 2.967860 2.782716 3.759428 4.206904 5.622432 4.312427 6.769511 6.142413 3.626909 5.201995 1.772064 1.793417 0.000000 2.650185 2.165858 1.101461 2.752865 4.982138 5.834526 3.545752 4.291377 4.525927 3.947747 5.000121 5.333948 7.327011 6.629601 2.593499 5.955229 2.472062 3.699925 2.864342 0.000000 2.832004 2.172264 1.100000 3.367191 5.327800 5.898220 2.858905 3.149544 4.193662 3.086116 5.829111 5.846004 7.604064 6.036630 3.690802 5.353377 3.268407 3.805701 2.582196 1.771664 0.000000 3.462203 2.188437 1.097230 2.599709 4.565568 4.881137 2.898811 3.905802 3.970214 2.610360 4.742726 5.680623 6.952026 5.533150 2.886211 5.052597 3.718976 4.333129 3.752028 1.780609 1.785733 0.000000 4.736257 3.507054 3.962793 3.871775 4.092566 3.476055 2.169754 2.768068 2.646662 1.097418 5.250265 5.738896 5.715740 2.472237 4.802168 2.301085 5.624378 4.903001 4.996713 5.036290 4.063128 3.683099 0.000000 4.257012 2.765150 2.974893 2.698551 3.432209 2.987701 2.193735 3.476958 2.734477 1.099545 4.089910 5.300504 5.512596 3.344233 3.492325 3.145953 4.872296 4.639744 4.748881 3.908093 3.481769 2.398739 1.775582 0.000000 4.169989 2.882949 2.670649 3.617391 4.756612 4.555532 2.189073 2.735758 3.377983 1.099037 5.592470 6.124105 6.814117 4.153894 4.380259 3.777907 4.937413 4.715824 4.232205 3.751993 2.556159 2.344581 1.770994 1.784567 0.000000 3.984360 3.517196 4.289051 4.462488 4.759793 4.884257 2.162535 1.100167 2.712866 2.673094 6.205359 5.360076 6.112094 3.486901 5.346980 2.740857 5.075552 3.909236 3.866229 5.270307 4.019756 4.629353 2.479116 3.714057 2.948961 0.000000 3.099737 2.803351 3.132149 4.139245 5.226786 5.671806 2.184242 1.100717 3.359919 2.826655 6.373568 5.557122 7.016546 4.873457 4.843125 4.074457 4.103788 3.450609 2.632039 4.006786 2.556575 3.711575 3.232856 3.816940 2.610542 1.774279 0.000000 2.654416 2.869439 3.911311 3.934044 4.442607 5.194768 2.179969 1.097534 2.604872 3.468540 5.787328 4.253223 5.835695 4.415988 4.643613 3.443753 3.738925 2.391266 2.483180 4.637571 3.732522 4.613628 3.728299 4.335952 3.786608 1.778609 1.788748 0.000000 5.570640 4.557927 5.572179 4.058324 2.667380 1.348369 3.491804 4.451001 2.549595 3.312302 3.907782 4.720200 3.285595 1.103681 4.891697 1.608131 6.284046 5.292781 6.259636 6.413978 6.105522 5.329979 2.886695 3.137590 4.375273 4.221995 5.363310 4.888777 0.000000 6.878127 6.050440 7.060382 5.967494 4.677140 3.636105 4.623953 4.904543 3.848692 4.422867 6.115394 6.182164 4.637631 1.473948 6.881387 2.192903 7.786506 6.474009 7.315775 8.031120 7.299018 6.914189 3.529729 4.696658 5.288508 4.186374 5.813462 5.290898 2.301814 0.000000 6.887751 6.192879 7.132128 6.459082 5.532085 4.768898 4.650051 4.453618 4.179553 4.520781 7.088550 6.709045 5.722166 2.387224 7.414012 2.646172 7.904831 6.505406 7.103006 8.157099 7.143508 7.103929 3.555418 5.108157 5.178515 3.508407 5.253824 4.829764 3.460344 1.521202 0.000000 7.391017 6.769837 7.971968 6.513137 4.793965 3.970916 5.488165 5.787277 4.396223 5.596709 6.201154 5.979542 3.954670 2.465831 7.345404 2.958712 8.226976 6.788981 7.930642 8.848385 8.310563 7.922316 4.853657 5.787320 6.558304 5.182400 6.806501 5.915396 2.880884 1.569572 2.601605 0.000000 7.930062 6.895371 7.701039 6.703318 5.492985 4.065227 5.512331 5.953184 4.900428 4.909550 6.695974 7.339105 5.521367 2.363512 7.594142 3.320673 8.794468 7.659248 8.386035 8.691628 7.963720 7.346902 3.947957 4.982694 5.680579 5.226369 6.741088 6.515075 2.837800 1.522614 2.516653 2.561463 0.000000 8.874391 7.890105 8.690438 7.764574 6.524352 5.133092 6.454229 6.732405 5.862171 5.861097 7.755916 8.259632 6.351303 3.338722 8.665992 4.229296 9.775717 8.566384 9.272614 9.703414 8.883432 8.351630 4.842298 6.009202 6.558799 5.899900 7.494805 7.262363 3.895317 2.167828 2.753078 2.913907 1.098056 0.000000 8.190046 7.116262 7.941594 6.697766 5.294759 3.721054 5.873837 6.537216 5.126041 5.277722 6.308319 7.280533 5.131004 2.677444 7.519268 3.683602 8.962237 7.908984 8.766508 8.866014 8.340299 7.523880 4.448362 5.131583 6.129085 5.940811 7.364956 7.070121 2.717432 2.165361 3.470299 2.713054 1.098536 1.784194 0.000000 7.737505 6.580704 7.194311 6.483866 5.618126 4.156670 5.205418 5.666963 4.865676 4.340963 6.752046 7.584460 6.081345 2.524170 7.383711 3.413546 8.605360 7.615268 8.129058 8.216171 7.396466 6.748582 3.345980 4.412315 4.975862 4.948587 6.319789 6.385311 3.009994 2.160072 2.778060 3.506392 1.099264 1.778574 1.791990 0.000000 7.916208 7.275468 8.210841 7.544897 6.519300 5.706530 5.731954 5.432029 5.239900 5.588278 8.073217 7.616946 6.443685 3.360053 8.495551 3.697420 8.943092 7.487337 8.093218 9.240339 8.181353 8.181431 4.592335 6.169447 6.193949 4.437238 6.190690 5.742904 4.374702 2.162769 1.098423 2.859626 2.833603 2.627183 3.809170 3.241419 0.000000 6.827377 6.001671 6.734201 6.392646 5.803587 4.968610 4.437676 4.203295 4.293888 4.032024 7.289325 7.129861 6.378760 2.643074 7.361790 2.892491 7.859466 6.613607 6.952432 7.805155 6.648200 6.627574 2.992333 4.686104 4.515742 3.201734 4.829937 4.792301 3.706266 2.164479 1.100006 3.547137 2.699204 2.983282 3.732264 2.506673 1.775443 0.000000 6.239252 5.757600 6.805412 6.146847 5.293854 4.886349 4.257959 3.833814 3.766479 4.477120 6.931580 6.100383 5.508235 2.649603 7.082171 2.488961 7.278572 5.767417 6.398426 7.786924 6.775316 6.944955 3.675331 5.187667 5.132458 2.920165 4.691138 4.013460 3.701231 2.186944 1.099537 2.883660 3.481523 3.800388 4.325070 3.747228 1.776466 1.784611 0.000000 8.859534 8.255019 9.422597 8.036729 6.304016 5.391725 6.915097 7.074809 5.891598 6.927522 7.657550 7.413517 5.232943 3.820220 8.873515 4.390480 9.721528 8.235106 9.342072 10.329941 9.701588 9.345142 6.075670 7.146088 7.823139 6.343132 8.053066 7.197231 4.284430 2.553467 3.204091 1.531134 3.002526 2.774894 3.182700 4.058742 2.899414 4.161163 3.653551 0.000000 6.756799 6.443721 7.795304 6.306212 4.616621 4.369041 5.261925 5.349325 4.084685 5.777271 6.142052 5.167713 3.638622 3.030790 7.095479 3.008498 7.590595 5.992488 7.257330 8.599819 8.096950 7.955523 5.195074 6.112889 6.731458 4.851791 6.418705 5.198671 3.480132 2.570231 3.025972 1.530903 3.919824 4.292859 4.167142 4.718136 3.344817 4.050467 2.715113 2.497576 0.000000 7.562784 6.853087 8.043673 6.298954 4.341931 3.351339 5.766505 6.392735 4.558905 5.813044 5.483949 5.776022 3.203883 2.759881 7.035791 3.358478 8.264442 6.991237 8.260611 8.837094 8.551653 7.898315 5.208109 5.738864 6.852474 5.963103 7.422159 6.550950 2.603546 2.402944 3.783820 1.414641 2.892882 3.432888 2.475972 3.815561 4.155655 4.563695 4.111911 2.357657 2.430041 0.000000 6.931024 6.311094 7.574528 5.661917 3.578708 2.870768 5.379166 6.098111 4.064158 5.613727 4.696892 4.893649 2.231054 2.810175 6.336185 3.172651 7.561085 6.316288 7.699167 8.289907 8.153629 7.496668 5.174321 5.496159 6.694269 5.824107 7.153106 6.164088 2.434674 2.896196 4.206744 1.978876 3.605120 4.282416 3.195351 4.396678 4.730541 4.969022 4.326987 3.149206 2.414171 0.973705 0.000000 9.317085 8.831290 10.087144 8.535998 6.647647 5.895755 7.579486 7.749413 6.438555 7.739742 7.942184 7.523908 5.201798 4.607819 9.317239 5.079054 10.127941 8.598910 9.845594 10.938213 10.415398 10.065443 6.961135 7.926906 8.681121 7.089036 8.771858 7.745065 4.939448 3.499244 4.156152 2.150502 4.022920 3.825172 4.034616 5.099262 3.848289 5.170836 4.422761 1.099493 2.656991 2.647472 3.283679 0.000000 9.484483 8.736044 9.809922 8.435506 6.711398 5.555182 7.395579 7.679740 6.426129 7.199916 7.939514 8.086788 5.706235 4.119254 9.267946 4.872246 10.326699 8.938754 9.998177 10.733998 10.120194 9.612935 6.305977 7.308352 8.076163 6.934737 8.619323 7.923671 4.470353 2.848286 3.676536 2.180693 2.702639 2.281789 2.694300 3.772365 3.347499 4.455685 4.357565 1.098369 3.460124 2.553793 3.494885 1.771312 0.000000 9.081305 8.529952 9.662389 8.492109 6.932334 6.091155 7.105511 7.038839 6.215811 7.122026 8.388819 7.917862 6.046131 4.200098 9.370956 4.678027 10.012699 8.464685 9.444197 10.612524 9.820686 9.632282 6.205985 7.487532 7.924721 6.196941 7.959148 7.152508 4.880750 2.808080 2.900827 2.201904 3.326956 2.887775 3.806636 4.257322 2.267839 3.850474 3.323406 1.099781 2.829920 3.337132 4.067759 1.780631 1.789529 0.000000 7.348771 7.144679 8.557559 6.874425 4.996190 4.874654 6.101562 6.253904 4.823307 6.701794 6.386773 5.297429 3.492058 3.944372 7.578868 3.936674 8.093061 6.498131 7.917444 9.287133 8.930166 8.743953 6.187843 6.952445 7.692630 5.847636 7.339899 5.994062 4.183726 3.509833 4.083917 2.154858 4.707702 5.017092 4.771918 5.598324 4.280465 5.127255 3.786862 2.764813 1.099757 2.619526 2.478326 2.466904 3.716229 3.247491 0.000000 7.047739 6.833319 8.150498 6.910536 5.443500 5.255559 5.568094 5.350999 4.566102 6.112787 7.037913 5.793508 4.659512 3.582457 7.732754 3.472350 7.956109 6.276911 7.397338 8.992225 8.313262 8.377845 5.466490 6.612727 6.963526 4.725851 6.363149 5.143540 4.260343 2.917258 2.809762 2.190413 4.297252 4.489280 4.766559 5.035894 2.909891 3.864168 2.308083 2.710832 1.099214 3.381097 3.492480 2.914800 3.767095 2.597608 1.775765 0.000000 5.684740 5.429332 6.828549 5.301204 3.698465 3.751407 4.347549 4.510742 3.111278 5.045454 5.280800 4.130387 3.051415 2.694658 6.072248 2.357672 6.498751 4.908097 6.225849 7.587396 7.166332 7.056010 4.628928 5.386142 6.016487 4.186245 5.604887 4.300107 3.044802 2.797026 3.237775 2.203600 4.233107 4.823305 4.461172 4.853249 3.847205 4.100824 2.731670 3.479076 1.099778 2.795503 2.447564 3.705531 4.342859 3.822116 1.770191 1.782925 0.000000 C12H28Cl2MoO6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.97079999999994 AuxInfo=1/1/N:40,41,31,33,32,30,42,14;1,3,8,10,2,7,4,9;12;13;5;6;11/E:2*(1,2)(3,4);;;;;/CRV:8.3;8-1;;;;;/rA:49CCCO3MoO1CCOCO1ClClO3HHHHHHHHHHHHHHHCCCCHHHHHHCCOHHHHHHH/rB:s1;s2;s2;s4;s5;s2;s7;s5s7;s7;s5;s5;s5;;s4;s14;s1;s1;s1;s3;s3;s3;s10;s10;s10;s8;s8;s8;s14;s14;s30;s30;s30;s33;s33;s33;s31;s31;s31;s32;s32;s32;s42;s40;s40;s40;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3173134 0.1750429 0.1390140 1 -1912.95794951 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 7.08D-14 1.00D-09 XBig12= 4.38D+02 3.46D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 7.08D-14 1.00D-09 XBig12= 3.13D+02 2.26D+00. 147 vectors produced by pass 2 Test12= 7.08D-14 1.00D-09 XBig12= 5.96D+00 2.12D-01. 147 vectors produced by pass 3 Test12= 7.08D-14 1.00D-09 XBig12= 5.21D-02 1.81D-02. 147 vectors produced by pass 4 Test12= 7.08D-14 1.00D-09 XBig12= 1.34D-04 1.12D-03. 97 vectors produced by pass 5 Test12= 7.08D-14 1.00D-09 XBig12= 1.89D-07 2.53D-05. 25 vectors produced by pass 6 Test12= 7.08D-14 1.00D-09 XBig12= 1.97D-10 7.77D-07. 3 vectors produced by pass 7 Test12= 7.08D-14 1.00D-09 XBig12= 1.88D-13 2.16D-08. 1 vectors produced by pass 8 Test12= 7.08D-14 1.00D-09 XBig12= 3.26D-16 1.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 861 with 150 vectors. Isotropic polarizability for W= 0.000000 251.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT54187.600S Wed Mar 8 00:40:28 2023 -446.2840 -5.0489 -0.0012 0.0006 0.0011 8.7013 12.5047 24.4809 35.6329 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -446.2825 24.3545 34.6907 52.6493 62.7105 78.8222 95.0537 115.9067 129.6028 145.0648 145.3648 161.2678 164.3805 186.2544 212.9126 218.1380 233.7707 234.7632 250.2048 253.1852 260.2132 263.2640 271.7802 274.3333 277.5619 284.4649 293.9628 298.3480 307.2857 318.4798 332.8643 334.8854 344.0593 354.3749 359.4927 367.9600 370.0253 388.6913 401.9257 419.6500 429.5531 432.5130 476.0500 486.2379 499.6438 522.9402 526.6706 534.9219 547.3021 562.9558 582.0426 617.5576 685.4229 699.3129 850.0613 859.7589 880.4101 890.5254 906.6515 926.9203 929.8872 935.8426 937.2011 941.6203 948.5626 952.0931 981.7136 985.0486 995.9956 999.2675 1009.7035 1011.2305 1021.2251 1127.7180 1129.9485 1140.5624 1157.1198 1170.7280 1175.1785 1194.4792 1200.7879 1210.6960 1238.7238 1261.6755 1266.9728 1271.0342 1329.6613 1357.4706 1381.3567 1382.0740 1386.0584 1391.7008 1395.5535 1396.4135 1402.6943 1404.7091 1441.6190 1442.3732 1443.7295 1448.6499 1450.3175 1453.0630 1455.8985 1458.2286 1464.3886 1467.7243 1469.6464 1472.9401 1473.9751 1477.6066 1483.0432 1491.7312 1527.6088 1934.4461 3029.7205 3054.2561 3056.5685 3058.9578 3059.1038 3059.7309 3063.0119 3066.6878 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-0.000000524 -0.000000721 0.000005564 0.000005587 -0.000002010 0.000002616 -0.000001217 -0.000002798 -0.000002342 -0.000001349 -0.000000263 -0.000002713 0.000000502 -0.000001451 0.000000243 0.000001134 -0.000002879 0.000000532 0.000001872 -0.000001044 0.000001334 0.000003130 -0.000002458 0.000001038 0.000000851 -0.000005640 -0.000003275 0.000000766 -0.000002380 -0.000002185 -0.000012425 -0.000004105 0.000001523 -0.000002907 -0.000003138 -0.000002371 -0.000001631 -0.000004667 -0.000001942 -0.000000586 -0.000003853 -0.000000965 0.000000363 -0.000004498 -0.000000563 -0.000001194 -0.000003464 -0.000000877 -0.000001932 -0.000004175 0.000000809 0.000002532 -0.000004942 0.000000280 406.97079999999994 AuxInfo=1/1/N:40,41,31,33,32,30,42,14;1,3,8,10,2,7,4,9;12;13;5;6;11/E:2*(1,2)(3,4);;;;;/CRV:8.3;8-1;;;;;/rA:49CCCO3MoO1CCOCO1ClClO3HHHHHHHHHHHHHHHCCCCHHHHHHCCOHHHHHHH/rB:s1;s2;s2;s4;s5;s2;s7;s5s7;s7;s5;s5;s5;;s4;s14;s1;s1;s1;s3;s3;s3;s10;s10;s10;s8;s8;s8;s14;s14;s30;s30;s30;s33;s33;s33;s31;s31;s31;s32;s32;s32;s42;s40;s40;s40;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 8-Mar-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 141 C1[X(C12H28Cl2MoO6)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP Stable SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.97079999999994 AuxInfo=1/1/N:40,41,31,33,32,30,42,14;1,3,8,10,2,7,4,9;12;13;5;6;11/E:2*(1,2)(3,4);;;;;/CRV:8.3;8-1;;;;;/rA:49CCCO3MoO1CCOCO1ClClO3HHHHHHHHHHHHHHHCCCCHHHHHHCCOHHHHHHH/rB:s1;s2;s2;s4;s5;s2;s7;s5s7;s7;s5;s5;s5;;s4;s14;s1;s1;s1;s3;s3;s3;s10;s10;s10;s8;s8;s8;s14;s14;s30;s30;s30;s33;s33;s33;s31;s31;s31;s32;s32;s32;s42;s40;s40;s40;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=28Gb NProcShared=16 Chk=ts-12pinp0s.chk #UB3PW91/Def2SVP Stable SCF=tight gfinput Integral(UltraFineGrid) #SCR 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 8/6=1,10=90,11=11/1 9/8=-1,42=1/14 99/5=1,9=1/99 ts-12pinp0s wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "ts-12pinp0s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 484 A 459 A 459 785 484 98 98 2634.8057130824 49 49 49 1.00e+00 60 F 0.000000 1.523954 0.000000 2.498201 1.525922 0.000000 2.440451 1.455006 2.406648 0.000000 3.910233 3.254903 4.508980 2.237306 0.000000 5.200959 4.167270 5.158161 3.281086 1.758468 0.000000 2.587310 1.567404 2.601948 2.324084 3.119073 3.549240 0.000000 2.917018 2.567519 3.385151 3.685472 4.364619 4.816600 1.527646 0.000000 3.106406 2.393810 3.738872 2.420150 2.050161 2.600727 1.426247 2.395022 0.000000 3.908438 2.556167 2.882241 3.001716 3.756006 3.494427 1.535397 2.505852 2.419469 0.000000 4.552164 3.898457 4.821080 2.487290 1.672885 2.635141 4.285763 5.673325 3.557434 4.724554 0.000000 3.360669 3.737886 5.157932 3.189341 2.429772 4.121411 4.039660 4.740475 3.123855 5.293747 3.091322 0.000000 5.836459 5.498947 6.861877 4.607384 2.406179 2.838417 5.091215 5.990152 3.707333 5.736977 3.204668 3.098626 0.000000 5.615438 4.678564 5.690988 4.515337 3.376945 2.389323 3.340525 3.950149 2.545930 3.168589 4.805639 5.099025 3.937120 0.000000 2.646779 2.041341 2.649702 0.969334 2.778050 3.960675 3.226643 4.492663 3.328029 3.883448 2.470646 3.331047 5.026180 5.430634 0.000000 4.698504 3.899617 5.038082 3.894533 2.942758 2.515872 2.541548 3.076968 1.663611 2.779748 4.514420 4.354575 3.787052 1.013052 4.826764 0.000000 1.101607 2.163264 2.773277 2.652381 4.283406 5.711562 3.522750 4.004931 3.946790 4.712860 4.539093 3.507929 6.211516 6.470351 2.439095 5.595117 0.000000 1.095863 2.184350 3.467723 2.768805 3.571509 4.992939 2.762585 2.966987 2.804871 4.254017 4.430932 2.557880 5.149369 5.308833 3.063902 4.345392 1.777538 0.000000 1.099166 2.162965 2.691146 3.388883 4.893402 6.053475 2.967860 2.782716 3.759428 4.206904 5.622432 4.312427 6.769511 6.142413 3.626909 5.201995 1.772064 1.793417 0.000000 2.650185 2.165858 1.101461 2.752865 4.982138 5.834526 3.545752 4.291377 4.525927 3.947747 5.000121 5.333948 7.327011 6.629601 2.593499 5.955229 2.472062 3.699925 2.864342 0.000000 2.832004 2.172264 1.100000 3.367191 5.327800 5.898220 2.858905 3.149544 4.193662 3.086116 5.829111 5.846004 7.604064 6.036630 3.690802 5.353377 3.268407 3.805701 2.582196 1.771664 0.000000 3.462203 2.188437 1.097230 2.599709 4.565568 4.881137 2.898811 3.905802 3.970214 2.610360 4.742726 5.680623 6.952026 5.533150 2.886211 5.052597 3.718976 4.333129 3.752028 1.780609 1.785733 0.000000 4.736257 3.507054 3.962793 3.871775 4.092566 3.476055 2.169754 2.768068 2.646662 1.097418 5.250265 5.738896 5.715740 2.472237 4.802168 2.301085 5.624378 4.903001 4.996713 5.036290 4.063128 3.683099 0.000000 4.257012 2.765150 2.974893 2.698551 3.432209 2.987701 2.193735 3.476958 2.734477 1.099545 4.089910 5.300504 5.512596 3.344233 3.492325 3.145953 4.872296 4.639744 4.748881 3.908093 3.481769 2.398739 1.775582 0.000000 4.169989 2.882949 2.670649 3.617391 4.756612 4.555532 2.189073 2.735758 3.377983 1.099037 5.592470 6.124105 6.814117 4.153894 4.380259 3.777907 4.937413 4.715824 4.232205 3.751993 2.556159 2.344581 1.770994 1.784567 0.000000 3.984360 3.517196 4.289051 4.462488 4.759793 4.884257 2.162535 1.100167 2.712866 2.673094 6.205359 5.360076 6.112094 3.486901 5.346980 2.740857 5.075552 3.909236 3.866229 5.270307 4.019756 4.629353 2.479116 3.714057 2.948961 0.000000 3.099737 2.803351 3.132149 4.139245 5.226786 5.671806 2.184242 1.100717 3.359919 2.826655 6.373568 5.557122 7.016546 4.873457 4.843125 4.074457 4.103788 3.450609 2.632039 4.006786 2.556575 3.711575 3.232856 3.816940 2.610542 1.774279 0.000000 2.654416 2.869439 3.911311 3.934044 4.442607 5.194768 2.179969 1.097534 2.604872 3.468540 5.787328 4.253223 5.835695 4.415988 4.643613 3.443753 3.738925 2.391266 2.483180 4.637571 3.732522 4.613628 3.728299 4.335952 3.786608 1.778609 1.788748 0.000000 5.570640 4.557927 5.572179 4.058324 2.667380 1.348369 3.491804 4.451001 2.549595 3.312302 3.907782 4.720200 3.285595 1.103681 4.891697 1.608131 6.284046 5.292781 6.259636 6.413978 6.105522 5.329979 2.886695 3.137590 4.375273 4.221995 5.363310 4.888777 0.000000 6.878127 6.050440 7.060382 5.967494 4.677140 3.636105 4.623953 4.904543 3.848692 4.422867 6.115394 6.182164 4.637631 1.473948 6.881387 2.192903 7.786506 6.474009 7.315775 8.031120 7.299018 6.914189 3.529729 4.696658 5.288508 4.186374 5.813462 5.290898 2.301814 0.000000 6.887751 6.192879 7.132128 6.459082 5.532085 4.768898 4.650051 4.453618 4.179553 4.520781 7.088550 6.709045 5.722166 2.387224 7.414012 2.646172 7.904831 6.505406 7.103006 8.157099 7.143508 7.103929 3.555418 5.108157 5.178515 3.508407 5.253824 4.829764 3.460344 1.521202 0.000000 7.391017 6.769837 7.971968 6.513137 4.793965 3.970916 5.488165 5.787277 4.396223 5.596709 6.201154 5.979542 3.954670 2.465831 7.345404 2.958712 8.226976 6.788981 7.930642 8.848385 8.310563 7.922316 4.853657 5.787320 6.558304 5.182400 6.806501 5.915396 2.880884 1.569572 2.601605 0.000000 7.930062 6.895371 7.701039 6.703318 5.492985 4.065227 5.512331 5.953184 4.900428 4.909550 6.695974 7.339105 5.521367 2.363512 7.594142 3.320673 8.794468 7.659248 8.386035 8.691628 7.963720 7.346902 3.947957 4.982694 5.680579 5.226369 6.741088 6.515075 2.837800 1.522614 2.516653 2.561463 0.000000 8.874391 7.890105 8.690438 7.764574 6.524352 5.133092 6.454229 6.732405 5.862171 5.861097 7.755916 8.259632 6.351303 3.338722 8.665992 4.229296 9.775717 8.566384 9.272614 9.703414 8.883432 8.351630 4.842298 6.009202 6.558799 5.899900 7.494805 7.262363 3.895317 2.167828 2.753078 2.913907 1.098056 0.000000 8.190046 7.116262 7.941594 6.697766 5.294759 3.721054 5.873837 6.537216 5.126041 5.277722 6.308319 7.280533 5.131004 2.677444 7.519268 3.683602 8.962237 7.908984 8.766508 8.866014 8.340299 7.523880 4.448362 5.131583 6.129085 5.940811 7.364956 7.070121 2.717432 2.165361 3.470299 2.713054 1.098536 1.784194 0.000000 7.737505 6.580704 7.194311 6.483866 5.618126 4.156670 5.205418 5.666963 4.865676 4.340963 6.752046 7.584460 6.081345 2.524170 7.383711 3.413546 8.605360 7.615268 8.129058 8.216171 7.396466 6.748582 3.345980 4.412315 4.975862 4.948587 6.319789 6.385311 3.009994 2.160072 2.778060 3.506392 1.099264 1.778574 1.791990 0.000000 7.916208 7.275468 8.210841 7.544897 6.519300 5.706530 5.731954 5.432029 5.239900 5.588278 8.073217 7.616946 6.443685 3.360053 8.495551 3.697420 8.943092 7.487337 8.093218 9.240339 8.181353 8.181431 4.592335 6.169447 6.193949 4.437238 6.190690 5.742904 4.374702 2.162769 1.098423 2.859626 2.833603 2.627183 3.809170 3.241419 0.000000 6.827377 6.001671 6.734201 6.392646 5.803587 4.968610 4.437676 4.203295 4.293888 4.032024 7.289325 7.129861 6.378760 2.643074 7.361790 2.892491 7.859466 6.613607 6.952432 7.805155 6.648200 6.627574 2.992333 4.686104 4.515742 3.201734 4.829937 4.792301 3.706266 2.164479 1.100006 3.547137 2.699204 2.983282 3.732264 2.506673 1.775443 0.000000 6.239252 5.757600 6.805412 6.146847 5.293854 4.886349 4.257959 3.833814 3.766479 4.477120 6.931580 6.100383 5.508235 2.649603 7.082171 2.488961 7.278572 5.767417 6.398426 7.786924 6.775316 6.944955 3.675331 5.187667 5.132458 2.920165 4.691138 4.013460 3.701231 2.186944 1.099537 2.883660 3.481523 3.800388 4.325070 3.747228 1.776466 1.784611 0.000000 8.859534 8.255019 9.422597 8.036729 6.304016 5.391725 6.915097 7.074809 5.891598 6.927522 7.657550 7.413517 5.232943 3.820220 8.873515 4.390480 9.721528 8.235106 9.342072 10.329941 9.701588 9.345142 6.075670 7.146088 7.823139 6.343132 8.053066 7.197231 4.284430 2.553467 3.204091 1.531134 3.002526 2.774894 3.182700 4.058742 2.899414 4.161163 3.653551 0.000000 6.756799 6.443721 7.795304 6.306212 4.616621 4.369041 5.261925 5.349325 4.084685 5.777271 6.142052 5.167713 3.638622 3.030790 7.095479 3.008498 7.590595 5.992488 7.257330 8.599819 8.096950 7.955523 5.195074 6.112889 6.731458 4.851791 6.418705 5.198671 3.480132 2.570231 3.025972 1.530903 3.919824 4.292859 4.167142 4.718136 3.344817 4.050467 2.715113 2.497576 0.000000 7.562784 6.853087 8.043673 6.298954 4.341931 3.351339 5.766505 6.392735 4.558905 5.813044 5.483949 5.776022 3.203883 2.759881 7.035791 3.358478 8.264442 6.991237 8.260611 8.837094 8.551653 7.898315 5.208109 5.738864 6.852474 5.963103 7.422159 6.550950 2.603546 2.402944 3.783820 1.414641 2.892882 3.432888 2.475972 3.815561 4.155655 4.563695 4.111911 2.357657 2.430041 0.000000 6.931024 6.311094 7.574528 5.661917 3.578708 2.870768 5.379166 6.098111 4.064158 5.613727 4.696892 4.893649 2.231054 2.810175 6.336185 3.172651 7.561085 6.316288 7.699167 8.289907 8.153629 7.496668 5.174321 5.496159 6.694269 5.824107 7.153106 6.164088 2.434674 2.896196 4.206744 1.978876 3.605120 4.282416 3.195351 4.396678 4.730541 4.969022 4.326987 3.149206 2.414171 0.973705 0.000000 9.317085 8.831290 10.087144 8.535998 6.647647 5.895755 7.579486 7.749413 6.438555 7.739742 7.942184 7.523908 5.201798 4.607819 9.317239 5.079054 10.127941 8.598910 9.845594 10.938213 10.415398 10.065443 6.961135 7.926906 8.681121 7.089036 8.771858 7.745065 4.939448 3.499244 4.156152 2.150502 4.022920 3.825172 4.034616 5.099262 3.848289 5.170836 4.422761 1.099493 2.656991 2.647472 3.283679 0.000000 9.484483 8.736044 9.809922 8.435506 6.711398 5.555182 7.395579 7.679740 6.426129 7.199916 7.939514 8.086788 5.706235 4.119254 9.267946 4.872246 10.326699 8.938754 9.998177 10.733998 10.120194 9.612935 6.305977 7.308352 8.076163 6.934737 8.619323 7.923671 4.470353 2.848286 3.676536 2.180693 2.702639 2.281789 2.694300 3.772365 3.347499 4.455685 4.357565 1.098369 3.460124 2.553793 3.494885 1.771312 0.000000 9.081305 8.529952 9.662389 8.492109 6.932334 6.091155 7.105511 7.038839 6.215811 7.122026 8.388819 7.917862 6.046131 4.200098 9.370956 4.678027 10.012699 8.464685 9.444197 10.612524 9.820686 9.632282 6.205985 7.487532 7.924721 6.196941 7.959148 7.152508 4.880750 2.808080 2.900827 2.201904 3.326956 2.887775 3.806636 4.257322 2.267839 3.850474 3.323406 1.099781 2.829920 3.337132 4.067759 1.780631 1.789529 0.000000 7.348771 7.144679 8.557559 6.874425 4.996190 4.874654 6.101562 6.253904 4.823307 6.701794 6.386773 5.297429 3.492058 3.944372 7.578868 3.936674 8.093061 6.498131 7.917444 9.287133 8.930166 8.743953 6.187843 6.952445 7.692630 5.847636 7.339899 5.994062 4.183726 3.509833 4.083917 2.154858 4.707702 5.017092 4.771918 5.598324 4.280465 5.127255 3.786862 2.764813 1.099757 2.619526 2.478326 2.466904 3.716229 3.247491 0.000000 7.047739 6.833319 8.150498 6.910536 5.443500 5.255559 5.568094 5.350999 4.566102 6.112787 7.037913 5.793508 4.659512 3.582457 7.732754 3.472350 7.956109 6.276911 7.397338 8.992225 8.313262 8.377845 5.466490 6.612727 6.963526 4.725851 6.363149 5.143540 4.260343 2.917258 2.809762 2.190413 4.297252 4.489280 4.766559 5.035894 2.909891 3.864168 2.308083 2.710832 1.099214 3.381097 3.492480 2.914800 3.767095 2.597608 1.775765 0.000000 5.684740 5.429332 6.828549 5.301204 3.698465 3.751407 4.347549 4.510742 3.111278 5.045454 5.280800 4.130387 3.051415 2.694658 6.072248 2.357672 6.498751 4.908097 6.225849 7.587396 7.166332 7.056010 4.628928 5.386142 6.016487 4.186245 5.604887 4.300107 3.044802 2.797026 3.237775 2.203600 4.233107 4.823305 4.461172 4.853249 3.847205 4.100824 2.731670 3.479076 1.099778 2.795503 2.447564 3.705531 4.342859 3.822116 1.770191 1.782925 0.000000 C12H28Cl2MoO6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.97079999999994 AuxInfo=1/1/N:40,41,31,33,32,30,42,14;1,3,8,10,2,7,4,9;12;13;5;6;11/E:2*(1,2)(3,4);;;;;/CRV:8.3;8-1;;;;;/rA:49CCCO3MoO1CCOCO1ClClO3HHHHHHHHHHHHHHHCCCCHHHHHHCCOHHHHHHH/rB:s1;s2;s2;s4;s5;s2;s7;s5s7;s7;s5;s5;s5;;s4;s14;s1;s1;s1;s3;s3;s3;s10;s10;s10;s8;s8;s8;s14;s14;s30;s30;s30;s33;s33;s33;s31;s31;s31;s32;s32;s32;s42;s40;s40;s40;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3173134 0.1750429 0.1390140 1 -1912.95794951 0.0000 PT13142S Wed Mar 8 00:54:12 2023 GINC-NODE6 SOFIA 2023-03-08T00:00:00.000 0 ts-12pinp0s wfn stability 0 1 Version=ES64L-G16RevA.03 HF=-1912.9579495 S2=0. S2-1=0. S2A=0. RMSD=2.890e-09 PG=C01 [X(C12H28Cl2Mo1O6)] 0 -3.4638332172 1.2405819854 1.5558607321 0 -2.879588547 1.478226962 0.1685548904 0 -3.8168951055 2.3635151351 -0.6476309071 0 -2.7420988536 0.2130550625 -0.5367669051 0 -0.9377391688 -1.0899772318 -0.3088808676 0 0.2542833868 -0.6772805507 -1.5340231446 0 -1.3869719185 1.9561807308 0.1888424208 0 -1.1199124738 2.9594032486 1.3095230375 0 -0.6020199555 0.7909678467 0.4344206698 0 -0.98826774 2.5675120597 -1.1619915247 0 -1.9686976028 -2.0539764937 -1.2068650752 0 -1.8507560533 -1.6918276048 1.8609045776 0 0.7159227855 -2.6741906035 0.4296087785 0 1.7053608626 0.9882183271 -0.6233345534 0 -3.5763002223 -0.2749882737 -0.6111268123 0 0.9997414152 1.0875123896 0.096746738 0 -4.4076960027 0.6784366827 1.4742856046 0 -2.7825533885 0.6668481579 2.1942978608 0 -3.6969936185 2.2014726824 2.0359551822 0 -4.8487726485 1.9846422726 -0.5776329902 0 -3.8203832402 3.3902781184 -0.2529859365 0 -3.5351003353 2.394516406 -1.7076047415 0 0.0890776832 2.7761110836 -1.1738112463 0 -1.2086772645 1.8863503604 -1.9965195605 0 -1.5103842691 3.5180927722 -1.3399615135 0 -0.0870291263 3.331034779 1.2359730479 0 -1.7897614291 3.8298008182 1.2368028906 0 -1.2450605308 2.4954726961 2.2962794516 0 1.2650423935 0.1398042213 -1.1750823654 0 3.1409133946 1.1985246554 -0.36356224 0 3.2262565857 2.4677668003 0.4705813011 0 3.7047898617 -0.0861231205 0.3401996338 0 3.74371483 1.3974101171 -1.7475524587 0 4.7894257035 1.7232716497 -1.6699023117 0 3.7099145684 0.4589237727 -2.3175363328 0 3.1845008486 2.1719575208 -2.2913696799 0 4.2730673478 2.690974684 0.7173582309 0 2.8255641454 3.3228268394 -0.0936266165 0 2.6686186285 2.3813087746 1.4142687468 0 5.2320146927 -0.0305978093 0.4344009165 0 3.1178779195 -0.2763351759 1.7412764813 0 3.3991570754 -1.1869344563 -0.4940734069 0 2.5961260323 -1.6401223761 -0.1812426961 0 5.5813661519 -0.9185026059 0.9807196154 0 5.688994917 -0.0583910752 -0.5640035822 0 5.5904827741 0.8620558737 0.967494548 0 3.4225658798 -1.261183619 2.1242949693 0 3.4867462656 0.4844352632 2.4437269207 0 2.0184275623 -0.2506427531 1.7490892226 Gaussian 16 8-Mar-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 141 C1[X(C12H28Cl2MoO6)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=NBOread 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.97079999999994 AuxInfo=1/1/N:40,41,31,33,32,30,42,14;1,3,8,10,2,7,4,9;12;13;5;6;11/E:2*(1,2)(3,4);;;;;/CRV:8.3;8-1;;;;;/rA:49CCCO3MoO1CCOCO1ClClO3HHHHHHHHHHHHHHHCCCCHHHHHHCCOHHHHHHH/rB:s1;s2;s2;s4;s5;s2;s7;s5s7;s7;s5;s5;s5;;s4;s14;s1;s1;s1;s3;s3;s3;s10;s10;s10;s8;s8;s8;s14;s14;s30;s30;s30;s33;s33;s33;s31;s31;s31;s32;s32;s32;s42;s40;s40;s40;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=28Gb NProcShared=16 Chk=ts-12pinp0s.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 ts-12pinp0s NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "ts-12pinp0s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 484 A 459 A 459 785 484 98 98 2634.8057130824 49 49 49 1.00e+00 60 F 0.000000 1.523954 0.000000 2.498201 1.525922 0.000000 2.440451 1.455006 2.406648 0.000000 3.910233 3.254903 4.508980 2.237306 0.000000 5.200959 4.167270 5.158161 3.281086 1.758468 0.000000 2.587310 1.567404 2.601948 2.324084 3.119073 3.549240 0.000000 2.917018 2.567519 3.385151 3.685472 4.364619 4.816600 1.527646 0.000000 3.106406 2.393810 3.738872 2.420150 2.050161 2.600727 1.426247 2.395022 0.000000 3.908438 2.556167 2.882241 3.001716 3.756006 3.494427 1.535397 2.505852 2.419469 0.000000 4.552164 3.898457 4.821080 2.487290 1.672885 2.635141 4.285763 5.673325 3.557434 4.724554 0.000000 3.360669 3.737886 5.157932 3.189341 2.429772 4.121411 4.039660 4.740475 3.123855 5.293747 3.091322 0.000000 5.836459 5.498947 6.861877 4.607384 2.406179 2.838417 5.091215 5.990152 3.707333 5.736977 3.204668 3.098626 0.000000 5.615438 4.678564 5.690988 4.515337 3.376945 2.389323 3.340525 3.950149 2.545930 3.168589 4.805639 5.099025 3.937120 0.000000 2.646779 2.041341 2.649702 0.969334 2.778050 3.960675 3.226643 4.492663 3.328029 3.883448 2.470646 3.331047 5.026180 5.430634 0.000000 4.698504 3.899617 5.038082 3.894533 2.942758 2.515872 2.541548 3.076968 1.663611 2.779748 4.514420 4.354575 3.787052 1.013052 4.826764 0.000000 1.101607 2.163264 2.773277 2.652381 4.283406 5.711562 3.522750 4.004931 3.946790 4.712860 4.539093 3.507929 6.211516 6.470351 2.439095 5.595117 0.000000 1.095863 2.184350 3.467723 2.768805 3.571509 4.992939 2.762585 2.966987 2.804871 4.254017 4.430932 2.557880 5.149369 5.308833 3.063902 4.345392 1.777538 0.000000 1.099166 2.162965 2.691146 3.388883 4.893402 6.053475 2.967860 2.782716 3.759428 4.206904 5.622432 4.312427 6.769511 6.142413 3.626909 5.201995 1.772064 1.793417 0.000000 2.650185 2.165858 1.101461 2.752865 4.982138 5.834526 3.545752 4.291377 4.525927 3.947747 5.000121 5.333948 7.327011 6.629601 2.593499 5.955229 2.472062 3.699925 2.864342 0.000000 2.832004 2.172264 1.100000 3.367191 5.327800 5.898220 2.858905 3.149544 4.193662 3.086116 5.829111 5.846004 7.604064 6.036630 3.690802 5.353377 3.268407 3.805701 2.582196 1.771664 0.000000 3.462203 2.188437 1.097230 2.599709 4.565568 4.881137 2.898811 3.905802 3.970214 2.610360 4.742726 5.680623 6.952026 5.533150 2.886211 5.052597 3.718976 4.333129 3.752028 1.780609 1.785733 0.000000 4.736257 3.507054 3.962793 3.871775 4.092566 3.476055 2.169754 2.768068 2.646662 1.097418 5.250265 5.738896 5.715740 2.472237 4.802168 2.301085 5.624378 4.903001 4.996713 5.036290 4.063128 3.683099 0.000000 4.257012 2.765150 2.974893 2.698551 3.432209 2.987701 2.193735 3.476958 2.734477 1.099545 4.089910 5.300504 5.512596 3.344233 3.492325 3.145953 4.872296 4.639744 4.748881 3.908093 3.481769 2.398739 1.775582 0.000000 4.169989 2.882949 2.670649 3.617391 4.756612 4.555532 2.189073 2.735758 3.377983 1.099037 5.592470 6.124105 6.814117 4.153894 4.380259 3.777907 4.937413 4.715824 4.232205 3.751993 2.556159 2.344581 1.770994 1.784567 0.000000 3.984360 3.517196 4.289051 4.462488 4.759793 4.884257 2.162535 1.100167 2.712866 2.673094 6.205359 5.360076 6.112094 3.486901 5.346980 2.740857 5.075552 3.909236 3.866229 5.270307 4.019756 4.629353 2.479116 3.714057 2.948961 0.000000 3.099737 2.803351 3.132149 4.139245 5.226786 5.671806 2.184242 1.100717 3.359919 2.826655 6.373568 5.557122 7.016546 4.873457 4.843125 4.074457 4.103788 3.450609 2.632039 4.006786 2.556575 3.711575 3.232856 3.816940 2.610542 1.774279 0.000000 2.654416 2.869439 3.911311 3.934044 4.442607 5.194768 2.179969 1.097534 2.604872 3.468540 5.787328 4.253223 5.835695 4.415988 4.643613 3.443753 3.738925 2.391266 2.483180 4.637571 3.732522 4.613628 3.728299 4.335952 3.786608 1.778609 1.788748 0.000000 5.570640 4.557927 5.572179 4.058324 2.667380 1.348369 3.491804 4.451001 2.549595 3.312302 3.907782 4.720200 3.285595 1.103681 4.891697 1.608131 6.284046 5.292781 6.259636 6.413978 6.105522 5.329979 2.886695 3.137590 4.375273 4.221995 5.363310 4.888777 0.000000 6.878127 6.050440 7.060382 5.967494 4.677140 3.636105 4.623953 4.904543 3.848692 4.422867 6.115394 6.182164 4.637631 1.473948 6.881387 2.192903 7.786506 6.474009 7.315775 8.031120 7.299018 6.914189 3.529729 4.696658 5.288508 4.186374 5.813462 5.290898 2.301814 0.000000 6.887751 6.192879 7.132128 6.459082 5.532085 4.768898 4.650051 4.453618 4.179553 4.520781 7.088550 6.709045 5.722166 2.387224 7.414012 2.646172 7.904831 6.505406 7.103006 8.157099 7.143508 7.103929 3.555418 5.108157 5.178515 3.508407 5.253824 4.829764 3.460344 1.521202 0.000000 7.391017 6.769837 7.971968 6.513137 4.793965 3.970916 5.488165 5.787277 4.396223 5.596709 6.201154 5.979542 3.954670 2.465831 7.345404 2.958712 8.226976 6.788981 7.930642 8.848385 8.310563 7.922316 4.853657 5.787320 6.558304 5.182400 6.806501 5.915396 2.880884 1.569572 2.601605 0.000000 7.930062 6.895371 7.701039 6.703318 5.492985 4.065227 5.512331 5.953184 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODE6 SOFIA 2023-03-08T00:00:00.000 0 ts-12pinp0s NBO analysis 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-1912.9579495 S2=0. S2-1=0. S2A=0. RMSD=5.348e-09 Dipole=0.040644,4.3958198,0.0346122 Quadrupole=16.9034765,-7.722692,-9.1807845,-2.2939387,5.1805943,0.3202745 PG=C01 [X(C12H28Cl2Mo1O6)] 0 -3.4638332172 1.2405819854 1.5558607321 0 -2.879588547 1.478226962 0.1685548904 0 -3.8168951055 2.3635151351 -0.6476309071 0 -2.7420988536 0.2130550625 -0.5367669051 0 -0.9377391688 -1.0899772318 -0.3088808676 0 0.2542833868 -0.6772805507 -1.5340231446 0 -1.3869719185 1.9561807308 0.1888424208 0 -1.1199124738 2.9594032486 1.3095230375 0 -0.6020199555 0.7909678467 0.4344206698 0 -0.98826774 2.5675120597 -1.1619915247 0 -1.9686976028 -2.0539764937 -1.2068650752 0 -1.8507560533 -1.6918276048 1.8609045776 0 0.7159227855 -2.6741906035 0.4296087785 0 1.7053608626 0.9882183271 -0.6233345534 0 -3.5763002223 -0.2749882737 -0.6111268123 0 0.9997414152 1.0875123896 0.096746738 0 -4.4076960027 0.6784366827 1.4742856046 0 -2.7825533885 0.6668481579 2.1942978608 0 -3.6969936185 2.2014726824 2.0359551822 0 -4.8487726485 1.9846422726 -0.5776329902 0 -3.8203832402 3.3902781184 -0.2529859365 0 -3.5351003353 2.394516406 -1.7076047415 0 0.0890776832 2.7761110836 -1.1738112463 0 -1.2086772645 1.8863503604 -1.9965195605 0 -1.5103842691 3.5180927722 -1.3399615135 0 -0.0870291263 3.331034779 1.2359730479 0 -1.7897614291 3.8298008182 1.2368028906 0 -1.2450605308 2.4954726961 2.2962794516 0 1.2650423935 0.1398042213 -1.1750823654 0 3.1409133946 1.1985246554 -0.36356224 0 3.2262565857 2.4677668003 0.4705813011 0 3.7047898617 -0.0861231205 0.3401996338 0 3.74371483 1.3974101171 -1.7475524587 0 4.7894257035 1.7232716497 -1.6699023117 0 3.7099145684 0.4589237727 -2.3175363328 0 3.1845008486 2.1719575208 -2.2913696799 0 4.2730673478 2.690974684 0.7173582309 0 2.8255641454 3.3228268394 -0.0936266165 0 2.6686186285 2.3813087746 1.4142687468 0 5.2320146927 -0.0305978093 0.4344009165 0 3.1178779195 -0.2763351759 1.7412764813 0 3.3991570754 -1.1869344563 -0.4940734069 0 2.5961260323 -1.6401223761 -0.1812426961 0 5.5813661519 -0.9185026059 0.9807196154 0 5.688994917 -0.0583910752 -0.5640035822 0 5.5904827741 0.8620558737 0.967494548 0 3.4225658798 -1.261183619 2.1242949693 0 3.4867462656 0.4844352632 2.4437269207 0 2.0184275623 -0.2506427531 1.7490892226 Gaussian 16 8-Mar-2023 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 141 C1[X(C12H28Cl2MoO6)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) IOP(6/7=3) geom=check guess=read Output=WFX 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 406.97079999999994 AuxInfo=1/1/N:40,41,31,33,32,30,42,14;1,3,8,10,2,7,4,9;12;13;5;6;11/E:2*(1,2)(3,4);;;;;/CRV:8.3;8-1;;;;;/rA:49CCCO3MoO1CCOCO1ClClO3HHHHHHHHHHHHHHHCCCCHHHHHHCCOHHHHHHH/rB:s1;s2;s2;s4;s5;s2;s7;s5s7;s7;s5;s5;s5;;s4;s14;s1;s1;s1;s3;s3;s3;s10;s10;s10;s8;s8;s8;s14;s14;s30;s30;s30;s33;s33;s33;s31;s31;s31;s32;s32;s32;s42;s40;s40;s40;s41;s41;s41;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=28Gb NProcShared=16 Chk=ts-12pinp0s.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-5,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 ts-12pinp0s wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "ts-12pinp0s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 484 A 459 A 459 785 484 98 98 2634.8057130824 49 49 49 1.00e+00 60 F 0.000000 1.523954 0.000000 2.498201 1.525922 0.000000 2.440451 1.455006 2.406648 0.000000 3.910233 3.254903 4.508980 2.237306 0.000000 5.200959 4.167270 5.158161 3.281086 1.758468 0.000000 2.587310 1.567404 2.601948 2.324084 3.119073 3.549240 0.000000 2.917018 2.567519 3.385151 3.685472 4.364619 4.816600 1.527646 0.000000 3.106406 2.393810 3.738872 2.420150 2.050161 2.600727 1.426247 2.395022 0.000000 3.908438 2.556167 2.882241 3.001716 3.756006 3.494427 1.535397 2.505852 2.419469 0.000000 4.552164 3.898457 4.821080 2.487290 1.672885 2.635141 4.285763 5.673325 3.557434 4.724554 0.000000 3.360669 3.737886 5.157932 3.189341 2.429772 4.121411 4.039660 4.740475 3.123855 5.293747 3.091322 0.000000 5.836459 5.498947 6.861877 4.607384 2.406179 2.838417 5.091215 5.990152 3.707333 5.736977 3.204668 3.098626 0.000000 5.615438 4.678564 5.690988 4.515337 3.376945 2.389323 3.340525 3.950149 2.545930 3.168589 4.805639 5.099025 3.937120 0.000000 2.646779 2.041341 2.649702 0.969334 2.778050 3.960675 3.226643 4.492663 3.328029 3.883448 2.470646 3.331047 5.026180 5.430634 0.000000 4.698504 3.899617 5.038082 3.894533 2.942758 2.515872 2.541548 3.076968 1.663611 2.779748 4.514420 4.354575 3.787052 1.013052 4.826764 0.000000 1.101607 2.163264 2.773277 2.652381 4.283406 5.711562 3.522750 4.004931 3.946790 4.712860 4.539093 3.507929 6.211516 6.470351 2.439095 5.595117 0.000000 1.095863 2.184350 3.467723 2.768805 3.571509 4.992939 2.762585 2.966987 2.804871 4.254017 4.430932 2.557880 5.149369 5.308833 3.063902 4.345392 1.777538 0.000000 1.099166 2.162965 2.691146 3.388883 4.893402 6.053475 2.967860 2.782716 3.759428 4.206904 5.622432 4.312427 6.769511 6.142413 3.626909 5.201995 1.772064 1.793417 0.000000 2.650185 2.165858 1.101461 2.752865 4.982138 5.834526 3.545752 4.291377 4.525927 3.947747 5.000121 5.333948 7.327011 6.629601 2.593499 5.955229 2.472062 3.699925 2.864342 0.000000 2.832004 2.172264 1.100000 3.367191 5.327800 5.898220 2.858905 3.149544 4.193662 3.086116 5.829111 5.846004 7.604064 6.036630 3.690802 5.353377 3.268407 3.805701 2.582196 1.771664 0.000000 3.462203 2.188437 1.097230 2.599709 4.565568 4.881137 2.898811 3.905802 3.970214 2.610360 4.742726 5.680623 6.952026 5.533150 2.886211 5.052597 3.718976 4.333129 3.752028 1.780609 1.785733 0.000000 4.736257 3.507054 3.962793 3.871775 4.092566 3.476055 2.169754 2.768068 2.646662 1.097418 5.250265 5.738896 5.715740 2.472237 4.802168 2.301085 5.624378 4.903001 4.996713 5.036290 4.063128 3.683099 0.000000 4.257012 2.765150 2.974893 2.698551 3.432209 2.987701 2.193735 3.476958 2.734477 1.099545 4.089910 5.300504 5.512596 3.344233 3.492325 3.145953 4.872296 4.639744 4.748881 3.908093 3.481769 2.398739 1.775582 0.000000 4.169989 2.882949 2.670649 3.617391 4.756612 4.555532 2.189073 2.735758 3.377983 1.099037 5.592470 6.124105 6.814117 4.153894 4.380259 3.777907 4.937413 4.715824 4.232205 3.751993 2.556159 2.344581 1.770994 1.784567 0.000000 3.984360 3.517196 4.289051 4.462488 4.759793 4.884257 2.162535 1.100167 2.712866 2.673094 6.205359 5.360076 6.112094 3.486901 5.346980 2.740857 5.075552 3.909236 3.866229 5.270307 4.019756 4.629353 2.479116 3.714057 2.948961 0.000000 3.099737 2.803351 3.132149 4.139245 5.226786 5.671806 2.184242 1.100717 3.359919 2.826655 6.373568 5.557122 7.016546 4.873457 4.843125 4.074457 4.103788 3.450609 2.632039 4.006786 2.556575 3.711575 3.232856 3.816940 2.610542 1.774279 0.000000 2.654416 2.869439 3.911311 3.934044 4.442607 5.194768 2.179969 1.097534 2.604872 3.468540 5.787328 4.253223 5.835695 4.415988 4.643613 3.443753 3.738925 2.391266 2.483180 4.637571 3.732522 4.613628 3.728299 4.335952 3.786608 1.778609 1.788748 0.000000 5.570640 4.557927 5.572179 4.058324 2.667380 1.348369 3.491804 4.451001 2.549595 3.312302 3.907782 4.720200 3.285595 1.103681 4.891697 1.608131 6.284046 5.292781 6.259636 6.413978 6.105522 5.329979 2.886695 3.137590 4.375273 4.221995 5.363310 4.888777 0.000000 6.878127 6.050440 7.060382 5.967494 4.677140 3.636105 4.623953 4.904543 3.848692 4.422867 6.115394 6.182164 4.637631 1.473948 6.881387 2.192903 7.786506 6.474009 7.315775 8.031120 7.299018 6.914189 3.529729 4.696658 5.288508 4.186374 5.813462 5.290898 2.301814 0.000000 6.887751 6.192879 7.132128 6.459082 5.532085 4.768898 4.650051 4.453618 4.179553 4.520781 7.088550 6.709045 5.722166 2.387224 7.414012 2.646172 7.904831 6.505406 7.103006 8.157099 7.143508 7.103929 3.555418 5.108157 5.178515 3.508407 5.253824 4.829764 3.460344 1.521202 0.000000 7.391017 6.769837 7.971968 6.513137 4.793965 3.970916 5.488165 5.787277 4.396223 5.596709 6.201154 5.979542 3.954670 2.465831 7.345404 2.958712 8.226976 6.788981 7.930642 8.848385 8.310563 7.922316 4.853657 5.787320 6.558304 5.182400 6.806501 5.915396 2.880884 1.569572 2.601605 0.000000 7.930062 6.895371 7.701039 6.703318 5.492985 4.065227 5.512331 5.953184 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H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 27 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 28 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 29 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 30 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 31 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 32 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 33 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 34 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 35 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 36 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 37 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 38 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 39 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 40 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 41 C 13 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 42 O 17 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 43 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 44 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 45 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 46 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 47 H 1 1.0 0.0 0.0 -0.0 1.0 0.0 0.0 0.0 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 48 H 1 -0.1703 11.1220 1.0623 11.1739 -132.6379 -165.5059 -166.5281 -3.0270 8.1072 0.6062 22.2527 -10.6153 -11.6375 -3.0270 8.1072 0.6062 -78.1562 8.2210 -23.1280 -6.2190 47.6947 -3.0194 -1.8143 1.2635 -7.7357 -10.1395 -6040.5795 -3049.8386 -1263.1433 98.2938 111.4933 -12.1661 30.9372 19.0180 20.2293 -1553.1853 -1286.9012 -731.5028 -1.0352 15.2596 -6.5946 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODE6 SOFIA 2023-03-08T00:00:00.000 0 ts-12pinp0s wfx 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-1912.9579495 S2=0. S2-1=0. S2A=0. RMSD=2.305e-09 Dipole=0.0406432,4.3958178,0.0346145 Quadrupole=16.9034651,-7.7226708,-9.1807943,-2.2939314,5.180597,0.3202786 PG=C01 [X(C12H28Cl2Mo1O6)] 0 -3.4638332172 1.2405819854 1.5558607321 0 -2.879588547 1.478226962 0.1685548904 0 -3.8168951055 2.3635151351 -0.6476309071 0 -2.7420988536 0.2130550625 -0.5367669051 0 -0.9377391688 -1.0899772318 -0.3088808676 0 0.2542833868 -0.6772805507 -1.5340231446 0 -1.3869719185 1.9561807308 0.1888424208 0 -1.1199124738 2.9594032486 1.3095230375 0 -0.6020199555 0.7909678467 0.4344206698 0 -0.98826774 2.5675120597 -1.1619915247 0 -1.9686976028 -2.0539764937 -1.2068650752 0 -1.8507560533 -1.6918276048 1.8609045776 0 0.7159227855 -2.6741906035 0.4296087785 0 1.7053608626 0.9882183271 -0.6233345534 0 -3.5763002223 -0.2749882737 -0.6111268123 0 0.9997414152 1.0875123896 0.096746738 0 -4.4076960027 0.6784366827 1.4742856046 0 -2.7825533885 0.6668481579 2.1942978608 0 -3.6969936185 2.2014726824 2.0359551822 0 -4.8487726485 1.9846422726 -0.5776329902 0 -3.8203832402 3.3902781184 -0.2529859365 0 -3.5351003353 2.394516406 -1.7076047415 0 0.0890776832 2.7761110836 -1.1738112463 0 -1.2086772645 1.8863503604 -1.9965195605 0 -1.5103842691 3.5180927722 -1.3399615135 0 -0.0870291263 3.331034779 1.2359730479 0 -1.7897614291 3.8298008182 1.2368028906 0 -1.2450605308 2.4954726961 2.2962794516 0 1.2650423935 0.1398042213 -1.1750823654 0 3.1409133946 1.1985246554 -0.36356224 0 3.2262565857 2.4677668003 0.4705813011 0 3.7047898617 -0.0861231205 0.3401996338 0 3.74371483 1.3974101171 -1.7475524587 0 4.7894257035 1.7232716497 -1.6699023117 0 3.7099145684 0.4589237727 -2.3175363328 0 3.1845008486 2.1719575208 -2.2913696799 0 4.2730673478 2.690974684 0.7173582309 0 2.8255641454 3.3228268394 -0.0936266165 0 2.6686186285 2.3813087746 1.4142687468 0 5.2320146927 -0.0305978093 0.4344009165 0 3.1178779195 -0.2763351759 1.7412764813 0 3.3991570754 -1.1869344563 -0.4940734069 0 2.5961260323 -1.6401223761 -0.1812426961 0 5.5813661519 -0.9185026059 0.9807196154 0 5.688994917 -0.0583910752 -0.5640035822 0 5.5904827741 0.8620558737 0.967494548 0 3.4225658798 -1.261183619 2.1242949693 0 3.4867462656 0.4844352632 2.4437269207 0 2.0184275623 -0.2506427531 1.7490892226