Gaussian 16 GINC-EXP-2-15 TVU3 Title Card Required ES64L-G16RevC.01 27-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 46 46 (5D, 7F) def2SVP RwB97XD def2SVP FTS # opt=(tight,ts,modredundant,noeigen,recalc=25,gdiis) freq wb97xd scrf=(solvent=water) nosymm def2svp 378.24741919999974 0 1 AuxInfo=1/0/N:1;2;3;6;9;18;19;20;23;26;29;33;36;37;38;39;41;43;13;14;15;16;17;46;32;12;4;5;7;8;10;11;21;22;24;25;27;28;30;31;34;35;40;42;44;45/rA:46nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1048,1.3169,-.4042;2.3629,-.068,-.0272;2.6467,1.0149,.9972;1.786,1.5973,1.3361;3.4062,.8041,1.7545;1.8319,.8852,-1.0815;1.8862,.5622,-2.1244;.9459,1.4642,-.8085;4.1395,.4562,-.7567;4.9356,.2212,-.0455;4.2524,.1139,-1.7886;3.1093,3.8833,-.5629;4.6511,4.2418,-1.1749;3.6917,4.1047,1.0304;2.4734,3.9128,-2.1507;2.862,5.4843,-.5646;1.4903,3.7862,.0635;2.3657,-1.5482,.0648;2.2611,-3.4012,.2193;3.2858,-2.458,.9087;3.2089,-2.3598,2.0008;4.3313,-2.5377,.5744;1.1627,-2.3734,.6031;.253,-2.3652,-.0148;.9389,-2.2643,1.6736;2.4787,-2.5808,-1.0797;3.4648,-2.6687,-1.5599;1.6609,-2.5922,-1.815;2.1933,-4.8916,.3403;1.3816,-5.2882,-.3003;3.1438,-5.3274,-.0224;1.9645,-5.2197,1.6876;2.0798,-6.5877,1.9742;1.6517,-6.7242,2.9798;1.4698,-7.1924,1.2766;3.5127,-7.0842,1.9615;4.5532,-6.2414,2.3685;3.8179,-8.3912,1.572;5.8716,-6.69,2.3924;4.3245,-5.2139,2.66;5.1306,-8.8612,1.5984;3.0196,-9.0593,1.2381;6.1389,-7.9991,2.0092;6.6908,-6.0397,2.7039;5.3787,-9.8799,1.2961;7.4032,-8.4382,2.0307; g16 Output=DualBCP_TS_Water.log nprocshared=32 mem=60GB # opt=(tight,ts,modredundant,noeigen,recalc=25,gdiis) freq wb97xd scrf 1/5=1,7=10,10=4,11=1,18=120,19=11,26=3,38=1,71=25/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=1,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,19=11,26=3,71=25/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=2,72=1,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,7=10,11=1,18=20,19=11,26=3,71=25/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Title Card Required Add virtual bond connecting atoms S12 and C1 Dist= 4.86D+00. Add virtual bond connecting atoms F17 and H4 Dist= 4.82D+00. Add virtual bond connecting atoms F17 and H8 Dist= 4.80D+00. The following ModRedundant input section has been read: B 1 9 B Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 18 18 18 19 19 19 19 20 20 23 23 26 26 29 29 29 32 33 33 33 36 36 37 37 38 38 39 39 41 41 43 2 3 6 9 12 3 6 18 4 5 17 7 8 17 10 11 13 14 15 16 17 20 23 26 20 23 26 29 21 22 24 25 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 43 45 46 1.6157 1.505 1.5052 1.3912 2.5713 1.5174 1.5173 1.483 1.0931 1.0931 2.5493 1.0931 1.093 2.5394 1.0931 1.0931 1.6971 1.7108 1.7107 1.6199 1.7387 1.5448 1.555 1.5456 1.554 1.5524 1.5517 1.4968 1.0992 1.1006 1.0998 1.099 1.1004 1.0998 1.1075 1.1068 1.4055 1.4024 1.1014 1.1065 1.5165 1.3995 1.3976 1.3929 1.0922 1.3946 1.0932 1.39 1.0913 1.3887 1.0912 1.3386 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 2 2 3 3 3 6 6 9 1 3 3 6 1 1 2 2 4 3 1 1 2 2 7 6 1 1 10 1 1 1 1 13 13 13 14 14 15 15 16 4 4 8 2 2 2 20 20 23 20 20 20 23 23 26 18 18 18 19 19 21 18 18 18 19 19 24 18 18 18 19 19 27 19 19 19 30 30 31 29 32 32 32 34 34 35 33 33 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 6 6 6 6 6 8 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 33 33 33 33 33 33 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 9 12 6 9 12 9 12 12 18 6 18 18 4 5 4 5 5 17 7 8 7 8 8 17 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 8 12 12 20 23 26 23 26 26 23 26 29 26 29 29 19 21 22 21 22 22 19 24 25 24 25 25 19 27 28 27 28 28 30 31 32 31 32 32 33 34 35 36 35 36 36 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 82.5504 150.5399 95.9697 109.7642 104.9689 109.7273 105.0654 126.9097 150.3543 94.9455 132.0677 132.13 114.9291 118.1824 116.2512 117.3911 115.7872 113.2082 118.1673 114.9109 117.3764 116.2872 115.7958 113.3523 120.6543 120.648 118.1395 103.5711 94.1448 94.2327 85.4356 89.9543 89.964 85.9606 85.7029 89.3559 85.7139 89.38 85.0327 53.9213 96.8779 97.2944 128.523 123.3461 128.3887 87.6553 88.1402 87.6106 87.4194 87.5935 126.7545 87.4847 127.3887 126.8992 73.8835 116.648 116.2638 116.6718 116.5912 112.0086 73.6458 116.1996 116.2363 116.8251 116.7808 112.2127 73.9249 116.234 116.5976 116.6639 116.7442 111.9428 110.0626 109.0699 108.4982 107.3969 110.5802 111.221 114.221 105.9948 111.0371 113.2841 107.0735 109.5253 109.6753 120.195 120.9864 118.8065 120.988 119.2384 119.77 121.0283 119.8194 119.1522 118.722 121.5681 119.7098 118.6712 121.5552 119.7709 121.7799 119.0874 119.1318 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 A104 A105 A106 A107 A108 A109 1 13 14 1 13 14 12 12 12 12 12 12 16 17 15 16 17 15 13 1 1 13 1 1 -1 -1 -1 -2 -2 -2 189.5317 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 189.0067 188.3775 180.0515 179.9758 178.0583 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 9 12 6 6 9 9 12 12 3 3 9 9 12 12 2 2 3 3 6 6 12 12 2 2 2 2 3 3 3 3 6 6 6 6 9 9 9 9 6 6 18 18 3 3 18 18 1 1 1 3 3 3 6 6 6 1 2 5 3 3 1 2 7 6 6 1 1 14 14 15 15 16 16 2 2 2 23 23 23 26 26 26 2 2 2 20 20 20 26 26 26 2 2 2 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 20 20 20 26 26 26 29 29 29 20 20 20 23 23 23 29 29 29 20 20 20 23 23 23 26 26 26 19 30 31 29 29 29 32 32 34 34 35 35 33 33 38 38 33 33 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 6 6 6 8 8 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 6 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 17 17 8 8 8 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 33 33 33 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 43 18 18 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 7 8 7 8 20 23 26 20 23 26 20 23 26 17 17 17 8 12 17 17 17 4 12 4 8 4 8 4 8 4 8 19 21 22 19 21 22 19 21 22 19 24 25 19 24 25 19 24 25 19 27 28 19 27 28 19 27 28 18 21 22 18 21 22 18 21 22 18 24 25 18 24 25 18 24 25 18 27 28 18 27 28 18 27 28 30 31 32 30 31 32 30 31 32 33 33 33 34 35 36 37 38 37 38 37 38 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 46 0.0922 -179.8088 -62.4311 155.075 -175.8969 41.6092 44.935 -97.5589 -155.0649 62.4745 -41.5687 175.9708 97.652 -44.8086 -94.3345 94.3923 -42.2118 146.515 -146.4674 42.2593 85.6046 -85.6686 179.4387 88.4836 -89.5748 -0.537 129.2473 38.2922 -139.7662 -50.7284 -130.1816 138.8632 -39.1951 49.8426 -0.4385 -91.3937 90.548 179.5857 61.016 -155.6775 -109.0833 34.2232 155.6581 -60.9865 -34.2525 109.103 61.8596 179.3276 -63.4359 -34.7501 82.7179 -160.0457 158.6047 -83.9273 33.3092 -22.8662 -95.5532 120.5484 74.9537 -19.0802 23.2597 95.9488 -120.1135 -75.1042 18.1125 27.4649 -26.904 -66.7449 -121.1138 121.761 67.3921 -152.4875 153.1436 176.1544 63.9586 -71.6981 44.0407 -68.1552 156.1881 -43.6429 -155.8388 68.5046 179.8424 67.5239 -67.8928 -44.1644 -156.4829 68.1004 44.0706 -68.2479 156.3353 -175.9963 71.7543 -63.6962 43.7123 -68.537 156.0125 -44.0174 -156.2667 68.2827 -44.1413 68.0253 -155.8848 43.4473 155.6139 -68.2963 179.3908 -68.4426 67.6472 43.8446 155.3881 -67.7454 -43.8576 67.6859 -155.4476 179.8536 -68.6028 68.2636 -43.4072 68.3124 -155.527 44.1134 155.833 -68.0065 -179.2456 -67.526 68.6346 -177.6856 -60.1023 61.1967 62.3108 179.8941 -58.8069 -58.0023 59.5809 -179.1201 -170.861 68.3407 -50.8947 -167.063 -51.1199 72.8134 33.0203 -148.2645 -85.0718 93.6434 157.6943 -23.5905 178.5246 -2.1682 -0.2184 179.0888 -178.0522 2.1005 0.6805 -179.1668 -0.3083 179.7328 -179.6119 0.4292 -0.5994 -179.9946 179.2488 -0.1463 0.3948 -179.9379 -179.6456 0.0218 0.0528 -179.6144 179.4591 -0.2081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 46 1.00e+00 60 F Berny optimization. saddle point Step number 3 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01301 0.00075 0.00125 0.00133 0.00213 0.00216 0.00328 0.00396 0.00584 0.00591 0.01007 0.01101 0.01350 0.01454 0.01487 0.01506 0.01542 0.01648 0.01728 0.01783 0.01849 0.01863 0.02014 0.02069 0.02135 0.02230 0.02362 0.02475 0.02522 0.02536 0.02599 0.02611 0.02641 0.02805 0.03051 0.03302 0.03335 0.03386 0.03528 0.03563 0.03657 0.04371 0.04424 0.04470 0.04508 0.04733 0.04758 0.04768 0.04872 0.05236 0.05354 0.05975 0.06116 0.06207 0.06937 0.07453 0.07852 0.08715 0.08917 0.09287 0.10196 0.10318 0.10443 0.10519 0.10816 0.10921 0.11030 0.11609 0.11768 0.11880 0.12041 0.12226 0.12333 0.13281 0.13316 0.14225 0.14347 0.14812 0.15044 0.15565 0.17269 0.17603 0.18220 0.18900 0.19265 0.19826 0.20586 0.20824 0.21232 0.22185 0.22469 0.23701 0.23727 0.24427 0.24485 0.25565 0.27804 0.30251 0.30634 0.31096 0.31764 0.32202 0.32575 0.32684 0.32923 0.33288 0.33400 0.33926 0.34192 0.34385 0.34488 0.34600 0.34677 0.34873 0.35143 0.36239 0.36339 0.36399 0.36589 0.36714 0.36809 0.36860 0.36916 0.39128 0.40375 0.43091 0.44136 0.46517 0.49587 0.49785 0.53700 0.54483 R5 A1 D11 D6 D12 1 0.53530 0.26585 0.18559 -0.18538 0.17882 D5 D41 D46 D42 D45 1 2 0.00001302 0.00000000 0.00000000 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 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 3.05033 2.84341 2.84371 2.62973 4.86785 2.86874 2.86870 2.80349 2.06548 2.06558 4.82109 2.06559 2.06537 4.80051 2.06562 2.06561 3.20757 3.23329 3.23292 3.06199 3.28584 2.91920 2.93802 2.92070 2.93674 2.93372 2.93233 2.82855 2.07720 2.07986 2.07826 2.07691 2.07946 2.07825 2.09284 2.09142 2.65609 2.65014 2.08136 2.09088 2.86582 2.64459 2.64108 2.63218 2.06402 2.63548 2.06578 2.62661 2.06226 2.62431 2.06207 2.52979 1.43484 2.62949 1.67582 1.91307 1.83192 1.91257 1.83375 2.21886 2.62950 1.65644 2.30485 2.30549 2.00673 2.06251 2.02900 2.04844 2.02125 1.97367 2.06238 2.00632 2.04814 2.02962 2.02141 1.97647 2.10565 2.10570 2.06175 1.81177 1.64348 1.64502 1.48826 1.56994 1.57011 1.49966 1.49536 1.55944 1.49560 1.55988 1.48349 0.94022 1.69340 1.70136 2.24318 2.15275 2.24050 1.53011 1.53838 1.52930 1.52580 1.52877 2.21249 1.52691 2.22347 2.21446 1.28934 2.03569 2.02937 2.03643 2.03488 1.95495 1.28531 2.02810 2.02864 2.03897 2.03825 1.95851 1.29009 2.02881 2.03489 2.03617 2.03755 1.95385 1.92092 1.90361 1.89386 1.87443 1.92990 1.94110 1.99346 1.85005 1.93796 1.97725 1.86874 1.91148 1.91416 2.09792 2.11147 2.07358 2.11164 2.08116 2.09032 2.11232 2.09125 2.07960 2.07205 2.12170 2.08943 2.07118 2.12150 2.09046 2.12551 2.07846 2.07920 3.31143 3.30003 3.28850 3.14252 3.14116 3.10702 0.00107 -3.13847 -1.08707 2.70742 -3.06429 0.73020 0.78707 -1.70162 -2.70713 1.08787 -0.72950 3.06550 1.70349 -0.78470 -1.64768 1.64885 -0.73867 2.55786 -2.55685 0.73969 1.49265 -1.49400 3.13086 1.54305 -1.56397 -0.01030 2.25462 0.66681 -2.44021 -0.88654 -2.27241 2.42297 -0.68405 0.86962 -0.00819 -1.59600 1.58017 3.13384 1.06444 -2.71746 -1.89612 0.60517 2.71730 -1.06380 -0.60543 1.89666 1.07989 3.13049 -1.10659 -0.61224 1.43836 -2.79872 2.77353 -1.45906 0.58704 -0.40140 -1.66875 2.10310 1.31020 -0.33312 0.40899 1.67633 -2.09491 -1.31315 0.31453 0.47957 -0.46882 -1.16511 -2.11350 2.12575 1.17736 -2.66117 2.67362 3.07471 1.11643 -1.25124 0.76869 -1.18959 2.72592 -0.76188 -2.72015 1.19535 3.13860 1.17831 -1.18516 -0.77082 -2.73111 1.18860 0.76919 -1.19109 2.72861 -3.07171 1.25243 -1.11177 0.76310 -1.19594 2.72304 -0.76830 -2.72734 1.19163 -0.77029 1.18708 -2.72071 0.75844 2.71580 -1.19199 3.13072 -1.19510 1.18030 0.76522 2.71203 -1.18229 -0.76545 1.18136 -2.71296 3.13945 -1.19692 1.19194 -0.75774 1.19223 -2.71440 0.76982 2.71980 -1.18684 -3.12860 -1.17862 1.19793 -3.10110 -1.04892 1.06818 1.08712 3.13931 -1.02678 -1.01246 1.03972 -3.12636 -2.98266 1.19217 -0.88878 -2.91535 -0.89175 1.27130 0.57427 -2.58982 -1.48692 1.63218 2.75027 -0.41382 3.11580 -0.03800 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0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.05032 2.84341 2.84371 2.62973 4.86786 2.86874 2.86870 2.80349 2.06548 2.06558 4.82111 2.06559 2.06537 4.80050 2.06562 2.06561 3.20757 3.23329 3.23292 3.06199 3.28584 2.91920 2.93802 2.92070 2.93674 2.93372 2.93233 2.82855 2.07720 2.07986 2.07826 2.07691 2.07946 2.07825 2.09284 2.09142 2.65609 2.65014 2.08136 2.09088 2.86582 2.64459 2.64108 2.63218 2.06402 2.63548 2.06578 2.62661 2.06226 2.62431 2.06207 2.52979 1.43484 2.62948 1.67582 1.91307 1.83191 1.91257 1.83375 2.21886 2.62950 1.65644 2.30484 2.30549 2.00673 2.06251 2.02900 2.04844 2.02125 1.97367 2.06238 2.00632 2.04814 2.02962 2.02141 1.97647 2.10565 2.10570 2.06175 1.81177 1.64348 1.64502 1.48826 1.56994 1.57011 1.49966 1.49536 1.55944 1.49560 1.55988 1.48349 0.94022 1.69339 1.70137 2.24318 2.15275 2.24050 1.53011 1.53838 1.52930 1.52580 1.52877 2.21249 1.52691 2.22347 2.21446 1.28934 2.03569 2.02937 2.03643 2.03488 1.95495 1.28531 2.02810 2.02864 2.03897 2.03825 1.95851 1.29009 2.02881 2.03489 2.03617 2.03755 1.95385 1.92092 1.90361 1.89386 1.87443 1.92990 1.94110 1.99346 1.85005 1.93796 1.97725 1.86874 1.91148 1.91416 2.09792 2.11147 2.07358 2.11164 2.08116 2.09032 2.11232 2.09126 2.07960 2.07205 2.12170 2.08943 2.07118 2.12150 2.09045 2.12551 2.07846 2.07920 3.31143 3.30003 3.28850 3.14252 3.14116 3.10702 0.00107 -3.13847 -1.08707 2.70742 -3.06429 0.73020 0.78707 -1.70162 -2.70713 1.08787 -0.72950 3.06550 1.70349 -0.78470 -1.64768 1.64885 -0.73867 2.55786 -2.55685 0.73969 1.49265 -1.49401 3.13085 1.54304 -1.56398 -0.01031 2.25461 0.66680 -2.44021 -0.88655 -2.27242 2.42296 -0.68406 0.86961 -0.00820 -1.59600 1.58017 3.13383 1.06444 -2.71746 -1.89612 0.60517 2.71730 -1.06380 -0.60543 1.89666 1.07989 3.13049 -1.10659 -0.61223 1.43837 -2.79872 2.77353 -1.45906 0.58704 -0.40140 -1.66875 2.10311 1.31020 -0.33313 0.40900 1.67634 -2.09491 -1.31315 0.31452 0.47957 -0.46882 -1.16510 -2.11349 2.12576 1.17737 -2.66117 2.67363 3.07471 1.11643 -1.25125 0.76869 -1.18959 2.72592 -0.76188 -2.72015 1.19535 3.13860 1.17832 -1.18516 -0.77082 -2.73111 1.18860 0.76919 -1.19109 2.72861 -3.07171 1.25243 -1.11177 0.76310 -1.19594 2.72304 -0.76830 -2.72734 1.19163 -0.77029 1.18708 -2.72071 0.75844 2.71580 -1.19199 3.13072 -1.19510 1.18030 0.76522 2.71203 -1.18229 -0.76545 1.18136 -2.71296 3.13945 -1.19692 1.19194 -0.75774 1.19223 -2.71440 0.76982 2.71980 -1.18684 -3.12860 -1.17862 1.19793 -3.10111 -1.04892 1.06818 1.08712 3.13930 -1.02678 -1.01246 1.03972 -3.12636 -2.98267 1.19216 -0.88879 -2.91535 -0.89175 1.27130 0.57426 -2.58983 -1.48693 1.63217 2.75026 -0.41383 3.11580 -0.03800 -0.00379 3.12560 -3.10754 0.03676 0.01187 -3.12702 -0.00541 3.13679 -3.13473 0.00747 -0.01047 -3.14146 3.12844 -0.00256 0.00691 -3.14049 -3.13528 0.00050 0.00092 -3.13486 3.13211 -0.00367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000067 0.000013 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -3.882900e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 18 18 18 19 19 19 19 20 20 23 23 26 26 29 29 29 32 33 33 33 36 36 37 37 38 38 39 39 41 41 43 2 3 6 9 12 3 6 18 4 5 17 7 8 17 10 11 13 14 15 16 17 20 23 26 20 23 26 29 21 22 24 25 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 43 45 46 1.6142 1.5047 1.5048 1.3916 2.576 1.5181 1.518 1.4835 1.093 1.0931 2.5512 1.0931 1.0929 2.5403 1.0931 1.0931 1.6974 1.711 1.7108 1.6203 1.7388 1.5448 1.5547 1.5456 1.5541 1.5525 1.5517 1.4968 1.0992 1.1006 1.0998 1.0991 1.1004 1.0998 1.1075 1.1067 1.4055 1.4024 1.1014 1.1064 1.5165 1.3995 1.3976 1.3929 1.0922 1.3946 1.0932 1.3899 1.0913 1.3887 1.0912 1.3387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 2 2 3 3 3 6 6 9 1 3 3 6 1 1 2 2 4 3 1 1 2 2 7 6 1 1 10 1 1 1 1 13 13 13 14 14 15 15 16 4 4 8 2 2 2 20 20 23 20 20 20 23 23 26 18 18 18 19 19 21 18 18 18 19 19 24 18 18 18 19 19 27 19 19 19 30 30 31 29 32 32 32 34 34 35 33 33 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 6 6 6 6 6 8 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 33 33 33 33 33 33 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 9 12 6 9 12 9 12 12 18 6 18 18 4 5 4 5 5 17 7 8 7 8 8 17 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 8 12 12 20 23 26 23 26 26 23 26 29 26 29 29 19 21 22 21 22 22 19 24 25 24 25 25 19 27 28 27 28 28 30 31 32 31 32 32 33 34 35 36 35 36 36 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 82.2102 150.6585 96.0173 109.611 104.9611 109.5822 105.0663 127.1313 150.6591 94.9068 132.0579 132.0948 114.9772 118.1729 116.253 117.3668 115.8089 113.0829 118.1656 114.9535 117.3498 116.2886 115.818 113.2435 120.6447 120.6479 118.1297 103.8067 94.1644 94.2528 85.2713 89.9511 89.9606 85.9242 85.678 89.3496 85.6913 89.3747 84.9978 53.8704 97.0245 97.4808 128.5249 123.3433 128.371 87.6691 88.1427 87.6224 87.4218 87.5923 126.7663 87.4856 127.3955 126.8792 73.8737 116.6365 116.2741 116.679 116.5901 112.0102 73.6426 116.2015 116.2324 116.8242 116.7833 112.2145 73.9169 116.2423 116.5903 116.6637 116.7428 111.9473 110.0603 109.069 108.5103 107.3969 110.575 111.217 114.2167 106.0003 111.0372 113.2881 107.0712 109.5196 109.6734 120.2021 120.9783 118.8074 120.9883 119.2417 119.7663 121.0272 119.8201 119.1525 118.7198 121.5644 119.7157 118.6702 121.5528 119.7743 121.783 119.087 119.1292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A104 A105 A106 A107 A108 1 13 14 1 13 12 12 12 12 12 16 17 15 16 17 13 1 1 13 1 -1 -1 -1 -2 -2 189.7309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 189.0779 188.4172 180.0531 179.9753 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 9 12 6 6 9 9 12 12 3 3 9 9 12 12 2 2 3 3 6 6 12 12 2 2 2 2 3 3 3 3 6 6 6 6 9 9 9 9 6 6 18 18 3 3 18 18 1 1 1 3 3 3 6 6 6 1 2 5 3 3 1 2 7 6 6 1 1 14 14 15 15 16 16 2 2 2 23 23 23 26 26 26 2 2 2 20 20 20 26 26 26 2 2 2 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 20 20 20 26 26 26 29 29 29 20 20 20 23 23 23 29 29 29 20 20 20 23 23 23 26 26 26 19 30 31 29 29 29 32 32 34 34 35 35 33 33 38 38 33 33 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 6 6 6 8 8 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 6 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 17 17 8 8 8 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 33 33 33 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 18 18 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 7 8 7 8 20 23 26 20 23 26 20 23 26 17 17 17 8 12 17 17 17 4 12 4 8 4 8 4 8 4 8 19 21 22 19 21 22 19 21 22 19 24 25 19 24 25 19 24 25 19 27 28 19 27 28 19 27 28 18 21 22 18 21 22 18 21 22 18 24 25 18 24 25 18 24 25 18 27 28 18 27 28 18 27 28 30 31 32 30 31 32 30 31 32 33 33 33 34 35 36 37 38 37 38 37 38 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 0.0613 -179.8212 -62.2844 155.1239 -175.5708 41.8376 45.0961 -97.4956 -155.1073 62.3302 -41.7971 175.6404 97.6027 -44.9599 -94.4054 94.4721 -42.3228 146.5547 -146.4966 42.3809 85.5224 -85.6002 179.3848 88.4101 -89.6088 -0.5904 129.1801 38.2054 -139.8135 -50.7952 -130.1994 138.8259 -39.193 49.8253 -0.4691 -91.4438 90.5373 179.5556 60.9878 -155.6987 -108.6397 34.6738 155.6899 -60.951 -34.6887 108.6704 61.8732 179.3638 -63.4031 -35.0785 82.4121 -160.3548 158.9113 -83.5981 33.635 -22.9986 -95.6126 120.499 75.0692 -19.0863 23.4335 96.0469 -120.0297 -75.2379 18.0214 27.4771 -26.8616 -66.7557 -121.0944 121.7966 67.4579 -152.4739 153.1873 176.168 63.9669 -71.691 44.0426 -68.1585 156.1836 -43.6523 -155.8534 68.4887 179.8284 67.5125 -67.9049 -44.165 -156.481 68.1017 44.0714 -68.2445 156.3381 -175.996 71.7591 -63.6999 43.7226 -68.5223 156.0187 -44.0205 -156.2653 68.2756 -44.1342 68.0145 -155.8853 43.4552 155.604 -68.2959 179.3771 -68.4741 67.626 43.8436 155.3881 -67.7403 -43.8573 67.6872 -155.4413 179.8772 -68.5783 68.2933 -43.4155 68.31 -155.5239 44.1074 155.8329 -68.001 -179.2555 -67.5299 68.6361 -177.6802 -60.0988 61.2022 62.2876 179.8689 -58.83 -58.0096 59.5718 -179.1272 -170.8937 68.3063 -50.9231 -167.0373 -51.0937 72.8402 32.9032 -148.3855 -85.1945 93.5169 157.5788 -23.7099 178.522 -2.1774 -0.2171 179.0835 -178.0489 2.1061 0.68 -179.165 -0.3098 179.725 -179.6068 0.4281 -0.5997 -179.9926 179.2464 -0.1465 0.3957 -179.9371 -179.6385 0.0287 0.0528 -179.6143 179.4568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.24741919999974 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5.801104 6.617440 6.748063 6.688030 6.969767 7.352314 7.121429 6.904230 6.993120 7.281592 4.344804 4.391879 3.943970 4.007918 2.744727 3.216594 2.427217 2.160504 3.401491 1.093163 3.883328 4.302537 2.150665 0.000000 10.097749 9.019429 9.724896 10.560906 9.228749 10.349691 10.419516 11.156889 9.123657 8.564753 9.159224 12.542627 12.758499 12.402397 13.151692 14.126451 12.822710 7.723727 6.276565 6.330898 6.357577 5.931099 7.642445 8.396143 7.750111 7.232647 6.951029 7.995087 5.292955 5.942816 4.499178 5.025395 4.297603 4.764496 4.794434 2.781395 2.394306 2.394153 1.389940 3.387032 1.388726 3.383521 0.000000 8.760563 7.865577 8.313582 9.181423 7.657519 9.270876 9.488997 10.082827 7.793804 7.064572 8.002314 11.056326 11.197859 10.724912 11.860771 12.589417 11.432185 6.770990 5.722818 5.258309 5.116261 4.729262 6.958297 7.895331 6.957976 6.633814 6.319092 7.588473 5.207837 6.145076 4.528451 4.902930 4.700519 5.093762 5.533601 3.426722 2.173118 3.881344 1.091300 2.506467 3.408455 4.974371 2.150966 0.000000 11.558936 10.353111 11.241392 12.027726 10.881962 11.585518 11.535495 12.360413 10.616959 10.206751 10.525660 14.085739 14.378535 14.103069 14.523878 15.693188 14.266401 8.947476 7.272236 7.724006 7.861551 7.454877 8.639241 9.191923 8.825234 8.208151 7.991769 8.755034 5.997128 6.295151 5.242683 5.790799 4.709615 5.164446 4.743842 3.426522 3.882047 2.174494 3.408959 4.974232 1.091199 2.498288 2.150418 4.295577 0.000000 10.943071 9.987744 10.638859 11.524829 10.081785 11.303217 11.350547 12.159885 9.882743 9.248365 9.888122 13.318482 13.390424 13.135585 13.954677 14.888919 13.727979 8.760525 7.423841 7.349009 7.387873 6.812206 8.819869 9.602711 8.947819 8.261753 7.855695 9.052943 6.525980 7.184806 5.660811 6.329193 5.636279 6.075997 6.109486 4.120102 3.614310 3.614954 2.352277 4.502290 2.351732 4.497794 1.338708 2.591225 2.591804 0.000000 0.4967691 0.0507306 0.0482475 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 135 vectors produced by pass 0 Test12= 3.76D-14 1.00D-09 XBig12= 9.73D-02 1.09D-01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 3.76D-14 1.00D-09 XBig12= 1.49D-02 2.53D-02. 135 vectors produced by pass 2 Test12= 3.76D-14 1.00D-09 XBig12= 7.16D-04 6.20D-03. 135 vectors produced by pass 3 Test12= 3.76D-14 1.00D-09 XBig12= 1.94D-05 5.62D-04. 135 vectors produced by pass 4 Test12= 3.76D-14 1.00D-09 XBig12= 2.20D-07 5.08D-05. 135 vectors produced by pass 5 Test12= 3.76D-14 1.00D-09 XBig12= 1.31D-09 5.37D-06. 134 vectors produced by pass 6 Test12= 3.76D-14 1.00D-09 XBig12= 7.10D-12 4.23D-07. 57 vectors produced by pass 7 Test12= 3.76D-14 1.00D-09 XBig12= 3.56D-14 2.14D-08. 3 vectors produced by pass 8 Test12= 3.76D-14 1.00D-09 XBig12= 3.78D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 1004 with 141 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 257.076 -1.512 255.810 1.014 9.722 202.365 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 6 6 6 1 1 6 1 1 6 1 1 16 9 9 9 9 9 6 6 6 1 1 6 1 1 6 1 1 6 1 1 8 6 1 1 6 6 6 6 1 6 1 6 1 1 9 0.000028117 -0.000335087 0.000009028 -0.000044734 0.000128537 0.000009020 0.000006590 0.000015322 0.000036827 -0.000011453 -0.000026190 0.000000954 -0.000007559 0.000000845 -0.000002021 -0.000022161 0.000010319 -0.000036086 -0.000009291 -0.000007542 0.000004419 -0.000005202 -0.000023010 0.000009858 0.000039459 0.000083269 -0.000027392 -0.000000780 -0.000012880 0.000001502 0.000003527 -0.000012306 0.000004208 0.000004608 -0.000266093 0.000003999 0.000108714 0.000101742 -0.000048223 0.000036099 0.000093718 0.000106153 -0.000043203 0.000080840 -0.000109299 -0.000007073 0.000104919 -0.000005910 -0.000085646 0.000083234 0.000028755 0.000031166 -0.000029952 -0.000002450 0.000009978 0.000016336 -0.000008656 0.000024381 -0.000027773 0.000000538 0.000001339 0.000017401 0.000000885 -0.000013191 0.000002540 0.000005986 -0.000017726 0.000001857 -0.000010307 0.000002567 0.000005459 -0.000000195 0.000004239 0.000015473 0.000007716 0.000002152 -0.000019702 -0.000008623 -0.000008971 -0.000000297 0.000005283 0.000001329 0.000005166 0.000007747 0.000000896 0.000022500 -0.000058565 0.000004870 -0.000002556 0.000008371 -0.000007542 0.000003483 0.000005039 -0.000007976 -0.000015844 0.000048101 -0.000015752 -0.000010308 -0.000011596 0.000001710 -0.000007372 0.000004801 0.000005604 0.000003942 0.000006733 -0.000001403 0.000002690 0.000008284 -0.000010813 0.000006857 0.000005642 -0.000020759 -0.000012871 -0.000003124 0.000020901 -0.000001639 0.000007407 0.000010225 0.000001484 -0.000004460 0.000015719 -0.000009810 0.000001978 0.000001311 0.000003766 0.000001597 -0.000064355 0.000025516 -0.000002818 -0.000003461 0.000008029 -0.000001806 -0.000007224 -0.000003901 -0.000002050 0.000050775 -0.000020111 0.000002752 0.000335087 0.000049099 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 5 -1768.57476501 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT13695.400S 2026-02-27T19:30:52.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 19 20 23 26 29 32 33 36 37 38 39 41 43 46 C C C C C S F F F F F C C C C C C O C C C C C C C F -0.117290 -0.258634 0.287002 0.287158 0.361436 1.378195 -0.444542 -0.453946 -0.454006 -0.353475 -0.455975 -0.153372 -0.300604 0.164225 0.186693 0.173311 0.368253 -0.423325 0.393157 -0.162655 0.009440 0.003526 -0.047679 -0.050368 0.285394 -0.221919 -0.00000 -24.76951 -24.76527 -19.26983 -10.41591 -10.41145 -10.38874 -10.38499 -10.35755 -10.35518 -10.35509 -10.35345 -10.34861 -10.33168 -10.31763 -10.31673 -10.31567 -10.31522 -10.31401 -10.31340 -10.31290 -10.31281 -8.27666 -6.23054 -6.23050 -6.22325 -1.34403 -1.31814 -1.23747 -1.22927 -1.22654 -1.19690 -1.14373 -1.10978 -1.04243 -0.96665 -0.87528 -0.85674 -0.85466 -0.83628 -0.83144 -0.83123 -0.79239 -0.77731 -0.77633 -0.74847 -0.72134 -0.68900 -0.68645 -0.65324 -0.64158 -0.63731 -0.63701 -0.63684 -0.62711 -0.61783 -0.60346 -0.59865 -0.59323 -0.57646 -0.56822 -0.56666 -0.55674 -0.55352 -0.54411 -0.53635 -0.53473 -0.53015 -0.52812 -0.52311 -0.51905 -0.51732 -0.50691 -0.49810 -0.49342 -0.49147 -0.47798 -0.47760 -0.47398 -0.46528 -0.46099 -0.46090 -0.46026 -0.45528 -0.44924 -0.44661 -0.44584 -0.43419 -0.43155 -0.42330 -0.41554 -0.41352 -0.40945 -0.40062 -0.39708 -0.35365 -0.34694 -0.32716 -0.32391 -0.01032 0.04209 0.04572 0.05715 0.12733 0.13428 0.13928 0.15032 0.15349 0.15504 0.15875 0.16246 0.16988 0.17364 0.17825 0.18262 0.18705 0.18759 0.19693 0.20169 0.20438 0.20820 0.21130 0.21711 0.22327 0.22432 0.22948 0.23319 0.24021 0.24133 0.24639 0.25225 0.25604 0.26267 0.26624 0.28599 0.29653 0.29986 0.30566 0.31535 0.32550 0.33872 0.36548 0.37163 0.38084 0.38199 0.38921 0.41520 0.42009 0.44089 0.45103 0.45786 0.47835 0.48144 0.48610 0.48738 0.49796 0.50544 0.51946 0.52064 0.52880 0.53375 0.53852 0.54326 0.54683 0.55430 0.55642 0.57128 0.58146 0.58884 0.59725 0.60546 0.60910 0.61925 0.62486 0.62678 0.63622 0.64335 0.66042 0.66450 0.66834 0.67720 0.68221 0.68263 0.68974 0.69523 0.69794 0.70479 0.70768 0.71003 0.71302 0.71472 0.72118 0.72699 0.72960 0.73306 0.73973 0.74178 0.74309 0.74553 0.74908 0.75420 0.76252 0.77095 0.77178 0.77530 0.78393 0.78506 0.78908 0.79251 0.79832 0.80501 0.80996 0.81168 0.81717 0.82704 0.83353 0.83785 0.84944 0.85675 0.86358 0.88000 0.89365 0.90402 0.90946 0.91331 0.91659 0.92750 0.95229 0.96334 0.97501 0.98881 1.01926 1.03003 1.04104 1.04939 1.06281 1.07013 1.09728 1.11974 1.14932 1.16000 1.16747 1.17739 1.18791 1.20380 1.21407 1.21943 1.23291 1.23993 1.24831 1.25769 1.26669 1.26804 1.27527 1.28816 1.29211 1.30300 1.30695 1.31287 1.31454 1.31690 1.32657 1.33073 1.34168 1.35242 1.36007 1.36420 1.37962 1.38711 1.41647 1.43841 1.44074 1.45706 1.49730 1.50374 1.51279 1.52320 1.54095 1.55438 1.56394 1.57127 1.57390 1.57982 1.58226 1.58362 1.59501 1.59628 1.59985 1.60094 1.62920 1.63317 1.63425 1.64104 1.65282 1.65913 1.67730 1.69273 1.69814 1.71443 1.72232 1.72484 1.73529 1.73870 1.74723 1.75194 1.76518 1.76863 1.77412 1.79254 1.79726 1.80556 1.80979 1.82012 1.82494 1.83338 1.84130 1.85451 1.86246 1.86915 1.87550 1.88146 1.88607 1.90181 1.90504 1.91374 1.92197 1.92680 1.94247 1.94867 1.95510 1.97289 1.98217 1.98915 1.99294 2.00409 2.01178 2.01265 2.01875 2.02667 2.03972 2.04810 2.05110 2.05606 2.05786 2.07281 2.09434 2.10396 2.10745 2.12080 2.12818 2.13431 2.13735 2.15203 2.16572 2.18851 2.19432 2.20361 2.21067 2.24883 2.25184 2.25558 2.27187 2.27449 2.29438 2.31108 2.31478 2.32662 2.34057 2.34612 2.35938 2.36065 2.38094 2.38368 2.39435 2.40719 2.41596 2.42352 2.42880 2.43588 2.44844 2.45588 2.45951 2.47454 2.50985 2.51602 2.54892 2.55715 2.56123 2.56876 2.58764 2.61047 2.61552 2.63274 2.68623 2.69171 2.70534 2.72006 2.73372 2.75745 2.76167 2.81175 2.81943 2.82799 2.83265 2.84654 2.89305 2.90749 2.91645 2.91948 2.93702 2.94503 2.95416 2.95611 2.96605 2.97726 2.97828 3.01433 3.01677 3.01979 3.02257 3.03688 3.06681 3.09808 3.11742 3.13560 3.13704 3.14033 3.14339 3.14966 3.15933 3.16209 3.16416 3.16833 3.17730 3.18289 3.18472 3.19182 3.19282 3.19368 3.19438 3.20151 3.20402 3.20718 3.21848 3.22220 3.23489 3.25049 3.25218 3.26275 3.26859 3.27090 3.30673 3.36461 3.40491 3.44771 3.51556 3.51616 3.54675 3.59657 3.61619 3.65869 3.66626 3.72154 3.97861 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 C C C H H C H H C H H S F F F F F C C C H H C H H C H H C H H O C H H C C C C H C H C H H F -0.113601 -0.259141 0.094395 0.094177 0.097769 0.094680 0.097742 0.094044 0.083355 0.139018 0.139233 1.377562 -0.444619 -0.454076 -0.454111 -0.353829 -0.456071 -0.153524 -0.300618 0.061248 0.052881 0.050067 0.085146 0.050386 0.050972 0.068588 0.052620 0.051981 0.321089 0.021180 0.025946 -0.423332 0.304189 0.061206 0.027775 -0.162584 -0.025531 -0.032852 -0.093560 0.034880 -0.096820 0.036336 0.285398 0.045918 0.046489 -0.222002 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 19 20 23 26 29 32 33 36 37 38 39 41 43 46 C C C C C S F F F F F C C C C C C O C C C C C C C F -0.113601 -0.259141 0.286341 0.286465 0.361607 1.377562 -0.444619 -0.454076 -0.454111 -0.353829 -0.456071 -0.153524 -0.300618 0.164195 0.186504 0.173189 0.368215 -0.423332 0.393170 -0.162584 0.009349 0.003484 -0.047642 -0.050331 0.285398 -0.222002 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 256.811 -1.456 255.815 1.121 9.627 202.296 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5865 -17.9270 0.0864 17.9972 -170.1427 -212.4189 -158.4137 -38.6106 -1.3766 15.8182 10.1824 -32.0938 21.9114 -38.6106 -1.3766 15.8182 -1658.2153 408.4003 -228.9736 -841.3097 260.7942 -96.9773 -525.3814 284.3580 -78.1546 75.3865 -13303.4699 -22811.6565 -1903.0015 4760.6695 -1319.7287 3912.7284 2973.2086 -1154.8942 2611.8240 -8044.0378 -2426.4787 -4508.4547 1283.1218 -680.0814 1432.2920 0 -1768.574765 3.939E-9 9.532E-7 7.5703664,-23.8609697,16.2906033,-28.706028,-1.0234883,11.7604708 C01 [X(C18H20F6O1S1)] -0.6241796 -7.0530055 0.0340096 0.|0.|0.|0.|0.|0. 0.000000835 -0.000000091 -0.000001115 0.000000586 0.000000119 -0.000000390 0.000001247 0.000000298 -0.000000908 0.000001605 0.000000514 -0.000000786 0.000001374 0.000000252 -0.000001066 0.000000599 -0.000000063 -0.000000662 0.000000172 -0.000000392 -0.000000557 0.000000853 0.000000222 -0.000000546 0.000000500 -0.000000763 -0.000001169 0.000000694 -0.000000772 -0.000001280 0.000000133 -0.000001052 -0.000001172 0.000001651 -0.000000301 -0.000001949 0.000001590 -0.000000964 -0.000002412 0.000002193 -0.000000018 -0.000002061 0.000001220 -0.000000582 -0.000001677 0.000002140 -0.000000212 -0.000002236 0.000001759 0.000000474 -0.000001390 0.000000192 0.000000113 -0.000000114 -0.000000361 0.000000165 0.000000490 0.000000141 0.000000057 -0.000000061 0.000000494 0.000000403 -0.000000082 0.000000027 -0.000000356 -0.000000360 0.000000104 0.000000626 0.000000516 -0.000000091 0.000000723 0.000000786 0.000000427 0.000001001 0.000000543 -0.000000481 -0.000000279 0.000000198 -0.000000637 -0.000000713 -0.000000073 -0.000000694 -0.000000233 0.000000438 -0.000000759 0.000000243 0.000000956 -0.000001068 0.000000297 0.000001307 -0.000001017 -0.000000162 0.000000807 -0.000000466 0.000000705 0.000001103 -0.000000810 0.000000745 0.000001492 -0.000000562 0.000001167 0.000001644 -0.000001197 0.000000729 0.000001832 -0.000000952 0.000000295 0.000001212 -0.000000625 0.000000087 0.000000648 -0.000001467 0.000000063 0.000001491 -0.000000687 -0.000000318 0.000000387 -0.000000192 0.000000263 0.000000424 -0.000001681 -0.000000292 0.000001242 -0.000001773 0.000000250 0.000001940 -0.000001213 -0.000000439 0.000000716 -0.000000426 -0.000000456 -0.000000036 -0.000002015 -0.000000467 0.000001474 -0.000001362 -0.000000884 0.000000457 378.24741919999974 AuxInfo=1/0/N:1;2;3;6;9;18;19;20;23;26;29;33;36;37;38;39;41;43;13;14;15;16;17;46;32;12;4;5;7;8;10;11;21;22;24;25;27;28;30;31;34;35;40;42;44;45/rA:46nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1051,1.3191,-.4051;2.3696,-.0678,-.0294;2.6488,1.016,.9963;1.7856,1.5943,1.3358;3.4095,.8077,1.753;1.8333,.8851,-1.0824;1.8882,.5632,-2.1256;.9453,1.46,-.8078;4.1387,.4562,-.7567;4.9351,.2219,-.0456;4.2517,.1134,-1.7884;3.1042,3.8902,-.5634;4.6441,4.2589,-1.1747;3.6852,4.113,1.0304;2.4682,3.9193,-2.1513;2.8483,5.4902,-.5627;1.4854,3.7846,.0626;2.3709,-1.5484,.0639;2.2645,-3.401,.2195;3.2903,-2.4584,.9082;3.2137,-2.3592,2.0002;4.3357,-2.5396,.5737;1.1673,-2.3718,.6028;.2575,-2.363,-.015;.9437,-2.2617,1.6732;2.4828,-2.5816,-1.08;3.4688,-2.671,-1.5603;1.665,-2.5926,-1.8152;2.1951,-4.8913,.3408;1.3827,-5.2871,-.2994;3.145,-5.3282,-.0219;1.9662,-5.2191,1.6883;2.0794,-6.5873,1.9747;1.6511,-6.7234,2.9802;1.4686,-7.191,1.277;3.5115,-7.086,1.9621;4.5537,-6.2443,2.3669;3.8143,-8.3943,1.5748;5.8714,-6.695,2.3909;4.327,-5.2159,2.6567;5.1263,-8.8665,1.6013;3.0148,-9.0617,1.2426;6.1362,-8.0053,2.01;6.6918,-6.0455,2.7007;5.3724,-9.8862,1.3007;7.3999,-8.4466,2.0315; Gaussian 16 GINC-EXP-2-15 TVU3 Title Card Required ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 378.24741919999974 AuxInfo=1/0/N:1;2;3;6;9;18;19;20;23;26;29;33;36;37;38;39;41;43;13;14;15;16;17;46;32;12;4;5;7;8;10;11;21;22;24;25;27;28;30;31;34;35;40;42;44;45/rA:46nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1051,1.3191,-.4051;2.3696,-.0678,-.0294;2.6488,1.016,.9963;1.7856,1.5943,1.3358;3.4095,.8077,1.753;1.8333,.8851,-1.0824;1.8882,.5632,-2.1256;.9453,1.46,-.8078;4.1387,.4562,-.7567;4.9351,.2219,-.0456;4.2517,.1134,-1.7884;3.1042,3.8902,-.5634;4.6441,4.2589,-1.1747;3.6852,4.113,1.0304;2.4682,3.9193,-2.1513;2.8483,5.4902,-.5627;1.4854,3.7846,.0626;2.3709,-1.5484,.0639;2.2645,-3.401,.2195;3.2903,-2.4584,.9082;3.2137,-2.3592,2.0002;4.3357,-2.5396,.5737;1.1673,-2.3718,.6028;.2575,-2.363,-.015;.9437,-2.2617,1.6732;2.4828,-2.5816,-1.08;3.4688,-2.671,-1.5603;1.665,-2.5926,-1.8152;2.1951,-4.8913,.3408;1.3827,-5.2871,-.2994;3.145,-5.3282,-.0219;1.9662,-5.2191,1.6883;2.0794,-6.5873,1.9747;1.6511,-6.7234,2.9802;1.4686,-7.191,1.277;3.5115,-7.086,1.9621;4.5537,-6.2443,2.3669;3.8143,-8.3943,1.5748;5.8714,-6.695,2.3909;4.327,-5.2159,2.6567;5.1263,-8.8665,1.6013;3.0148,-9.0617,1.2426;6.1362,-8.0053,2.01;6.6918,-6.0455,2.7007;5.3724,-9.8862,1.3007;7.3999,-8.4466,2.0315; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 18 18 18 19 19 19 19 20 20 23 23 26 26 29 29 29 32 33 33 33 36 36 37 37 38 38 39 39 41 41 43 2 3 6 9 12 3 6 18 4 5 17 7 8 17 10 11 13 14 15 16 17 20 23 26 20 23 26 29 21 22 24 25 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 43 45 46 1.6142 1.5047 1.5048 1.3916 2.576 1.5181 1.518 1.4835 1.093 1.0931 2.5512 1.0931 1.0929 2.5403 1.0931 1.0931 1.6974 1.711 1.7108 1.6203 1.7388 1.5448 1.5547 1.5456 1.5541 1.5525 1.5517 1.4968 1.0992 1.1006 1.0998 1.0991 1.1004 1.0998 1.1075 1.1067 1.4055 1.4024 1.1014 1.1064 1.5165 1.3995 1.3976 1.3929 1.0922 1.3946 1.0932 1.3899 1.0913 1.3887 1.0912 1.3387 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 2 2 3 3 3 6 6 9 1 3 3 6 1 1 2 2 4 3 1 1 2 2 7 6 1 1 10 1 1 1 1 13 13 13 14 14 15 15 16 4 4 8 2 2 2 20 20 23 20 20 20 23 23 26 18 18 18 19 19 21 18 18 18 19 19 24 18 18 18 19 19 27 19 19 19 30 30 31 29 32 32 32 34 34 35 33 33 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 6 6 6 6 6 8 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 33 33 33 33 33 33 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 9 12 6 9 12 9 12 12 18 6 18 18 4 5 4 5 5 17 7 8 7 8 8 17 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 8 12 12 20 23 26 23 26 26 23 26 29 26 29 29 19 21 22 21 22 22 19 24 25 24 25 25 19 27 28 27 28 28 30 31 32 31 32 32 33 34 35 36 35 36 36 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 82.2102 150.6585 96.0173 109.611 104.9611 109.5822 105.0663 127.1313 150.6591 94.9068 132.0579 132.0948 114.9772 118.1729 116.253 117.3668 115.8089 113.0829 118.1656 114.9535 117.3498 116.2886 115.818 113.2435 120.6447 120.6479 118.1297 103.8067 94.1644 94.2528 85.2713 89.9511 89.9606 85.9242 85.678 89.3496 85.6913 89.3747 84.9978 53.8704 97.0245 97.4808 128.5249 123.3433 128.371 87.6691 88.1427 87.6224 87.4218 87.5923 126.7663 87.4856 127.3955 126.8792 73.8737 116.6365 116.2741 116.679 116.5901 112.0102 73.6426 116.2015 116.2324 116.8242 116.7833 112.2145 73.9169 116.2423 116.5903 116.6637 116.7428 111.9473 110.0603 109.069 108.5103 107.3969 110.575 111.217 114.2167 106.0003 111.0372 113.2881 107.0712 109.5196 109.6734 120.2021 120.9783 118.8074 120.9883 119.2417 119.7663 121.0272 119.8201 119.1525 118.7198 121.5644 119.7157 118.6702 121.5528 119.7743 121.783 119.087 119.1292 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A104 A105 A106 A107 A108 A109 1 13 14 1 13 14 12 12 12 12 12 12 16 17 15 16 17 15 13 1 1 13 1 1 -1 -1 -1 -2 -2 -2 189.7309 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 189.0779 188.4172 180.0531 179.9753 178.0189 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 9 12 6 6 9 9 12 12 3 3 9 9 12 12 2 2 3 3 6 6 12 12 2 2 2 2 3 3 3 3 6 6 6 6 9 9 9 9 6 6 18 18 3 3 18 18 1 1 1 3 3 3 6 6 6 1 2 5 3 3 1 2 7 6 6 1 1 14 14 15 15 16 16 2 2 2 23 23 23 26 26 26 2 2 2 20 20 20 26 26 26 2 2 2 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 20 20 20 26 26 26 29 29 29 20 20 20 23 23 23 29 29 29 20 20 20 23 23 23 26 26 26 19 30 31 29 29 29 32 32 34 34 35 35 33 33 38 38 33 33 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 6 6 6 8 8 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 6 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 17 17 8 8 8 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 33 33 33 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 43 18 18 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 7 8 7 8 20 23 26 20 23 26 20 23 26 17 17 17 8 12 17 17 17 4 12 4 8 4 8 4 8 4 8 19 21 22 19 21 22 19 21 22 19 24 25 19 24 25 19 24 25 19 27 28 19 27 28 19 27 28 18 21 22 18 21 22 18 21 22 18 24 25 18 24 25 18 24 25 18 27 28 18 27 28 18 27 28 30 31 32 30 31 32 30 31 32 33 33 33 34 35 36 37 38 37 38 37 38 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 46 0.0613 -179.8212 -62.2844 155.1239 -175.5708 41.8376 45.0961 -97.4956 -155.1073 62.3302 -41.7971 175.6404 97.6027 -44.9599 -94.4054 94.4721 -42.3228 146.5547 -146.4966 42.3809 85.5224 -85.6002 179.3848 88.4101 -89.6088 -0.5904 129.1801 38.2054 -139.8135 -50.7952 -130.1994 138.8259 -39.193 49.8253 -0.4691 -91.4438 90.5373 179.5556 60.9878 -155.6987 -108.6397 34.6738 155.6899 -60.951 -34.6887 108.6704 61.8732 179.3638 -63.4031 -35.0785 82.4121 -160.3548 158.9113 -83.5981 33.635 -22.9986 -95.6126 120.499 75.0692 -19.0863 23.4335 96.0469 -120.0297 -75.2379 18.0214 27.4771 -26.8616 -66.7557 -121.0944 121.7966 67.4579 -152.4739 153.1873 176.168 63.9669 -71.691 44.0426 -68.1585 156.1836 -43.6523 -155.8534 68.4887 179.8284 67.5125 -67.9049 -44.165 -156.481 68.1017 44.0714 -68.2445 156.3381 -175.996 71.7591 -63.6999 43.7226 -68.5223 156.0187 -44.0205 -156.2653 68.2756 -44.1342 68.0145 -155.8853 43.4552 155.604 -68.2959 179.3771 -68.4741 67.626 43.8436 155.3881 -67.7403 -43.8573 67.6872 -155.4413 179.8772 -68.5783 68.2933 -43.4155 68.31 -155.5239 44.1074 155.8329 -68.001 -179.2555 -67.5299 68.6361 -177.6802 -60.0988 61.2022 62.2876 179.8689 -58.83 -58.0096 59.5718 -179.1272 -170.8937 68.3063 -50.9231 -167.0373 -51.0937 72.8402 32.9032 -148.3855 -85.1945 93.5169 157.5788 -23.7099 178.522 -2.1774 -0.2171 179.0835 -178.0489 2.1061 0.68 -179.165 -0.3098 179.725 -179.6068 0.4281 -0.5997 -179.9926 179.2464 -0.1465 0.3957 -179.9371 -179.6385 0.0287 0.0528 -179.6143 179.4568 -0.2103 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.01287 0.00068 0.00122 0.00132 0.00203 0.00215 0.00320 0.00404 0.00569 0.00592 0.00986 0.01093 0.01353 0.01455 0.01477 0.01502 0.01538 0.01652 0.01730 0.01791 0.01850 0.01864 0.02014 0.02066 0.02136 0.02233 0.02362 0.02469 0.02518 0.02533 0.02600 0.02611 0.02639 0.02805 0.03051 0.03302 0.03335 0.03385 0.03540 0.03563 0.03666 0.04371 0.04421 0.04470 0.04509 0.04733 0.04759 0.04768 0.04872 0.05235 0.05367 0.05975 0.06115 0.06203 0.06932 0.07451 0.07838 0.08716 0.08918 0.09291 0.10192 0.10319 0.10443 0.10519 0.10817 0.10921 0.11025 0.11608 0.11757 0.11872 0.12039 0.12190 0.12333 0.13278 0.13319 0.14273 0.14350 0.14814 0.15039 0.15577 0.17236 0.17604 0.18216 0.18899 0.19274 0.19827 0.20594 0.20826 0.21210 0.22180 0.22468 0.23719 0.23741 0.24423 0.24484 0.25580 0.27805 0.30266 0.30635 0.31094 0.31768 0.32204 0.32573 0.32667 0.32923 0.33296 0.33383 0.33925 0.34196 0.34390 0.34490 0.34600 0.34676 0.34871 0.35165 0.36240 0.36344 0.36404 0.36587 0.36715 0.36809 0.36860 0.36913 0.39120 0.40367 0.43095 0.44132 0.46509 0.49587 0.49782 0.53696 0.54474 R5 A1 D11 D6 D12 1 0.53631 0.26460 0.18487 -0.18479 0.17797 D5 D41 D46 D42 D45 Angle between quadratic step and forces= 73.86 degrees. 1 2 0.00000668 0.00000000 0.00000000 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 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 3.05033 2.84341 2.84371 2.62973 4.86785 2.86874 2.86870 2.80349 2.06548 2.06558 4.82109 2.06559 2.06537 4.80051 2.06562 2.06561 3.20757 3.23329 3.23292 3.06199 3.28584 2.91920 2.93802 2.92070 2.93674 2.93372 2.93233 2.82855 2.07720 2.07986 2.07826 2.07691 2.07946 2.07825 2.09284 2.09142 2.65609 2.65014 2.08136 2.09088 2.86582 2.64459 2.64108 2.63218 2.06402 2.63548 2.06578 2.62661 2.06226 2.62431 2.06207 2.52979 1.43484 2.62949 1.67582 1.91307 1.83192 1.91257 1.83375 2.21886 2.62950 1.65644 2.30485 2.30549 2.00673 2.06251 2.02900 2.04844 2.02125 1.97367 2.06238 2.00632 2.04814 2.02962 2.02141 1.97647 2.10565 2.10570 2.06175 1.81177 1.64348 1.64502 1.48826 1.56994 1.57011 1.49966 1.49536 1.55944 1.49560 1.55988 1.48349 0.94022 1.69340 1.70136 2.24318 2.15275 2.24050 1.53011 1.53838 1.52930 1.52580 1.52877 2.21249 1.52691 2.22347 2.21446 1.28934 2.03569 2.02937 2.03643 2.03488 1.95495 1.28531 2.02810 2.02864 2.03897 2.03825 1.95851 1.29009 2.02881 2.03489 2.03617 2.03755 1.95385 1.92092 1.90361 1.89386 1.87443 1.92990 1.94110 1.99346 1.85005 1.93796 1.97725 1.86874 1.91148 1.91416 2.09792 2.11147 2.07358 2.11164 2.08116 2.09032 2.11232 2.09125 2.07960 2.07205 2.12170 2.08943 2.07118 2.12150 2.09046 2.12551 2.07846 2.07920 3.31143 3.30003 3.28850 3.14252 3.14116 3.10702 0.00107 -3.13847 -1.08707 2.70742 -3.06429 0.73020 0.78707 -1.70162 -2.70713 1.08787 -0.72950 3.06550 1.70349 -0.78470 -1.64768 1.64885 -0.73867 2.55786 -2.55685 0.73969 1.49265 -1.49400 3.13086 1.54305 -1.56397 -0.01030 2.25462 0.66681 -2.44021 -0.88654 -2.27241 2.42297 -0.68405 0.86962 -0.00819 -1.59600 1.58017 3.13384 1.06444 -2.71746 -1.89612 0.60517 2.71730 -1.06380 -0.60543 1.89666 1.07989 3.13049 -1.10659 -0.61224 1.43836 -2.79872 2.77353 -1.45906 0.58704 -0.40140 -1.66875 2.10310 1.31020 -0.33312 0.40899 1.67633 -2.09491 -1.31315 0.31453 0.47957 -0.46882 -1.16511 -2.11350 2.12575 1.17736 -2.66117 2.67362 3.07471 1.11643 -1.25124 0.76869 -1.18959 2.72592 -0.76188 -2.72015 1.19535 3.13860 1.17831 -1.18516 -0.77082 -2.73111 1.18860 0.76919 -1.19109 2.72861 -3.07171 1.25243 -1.11177 0.76310 -1.19594 2.72304 -0.76830 -2.72734 1.19163 -0.77029 1.18708 -2.72071 0.75844 2.71580 -1.19199 3.13072 -1.19510 1.18030 0.76522 2.71203 -1.18229 -0.76545 1.18136 -2.71296 3.13945 -1.19692 1.19194 -0.75774 1.19223 -2.71440 0.76982 2.71980 -1.18684 -3.12860 -1.17862 1.19793 -3.10110 -1.04892 1.06818 1.08712 3.13931 -1.02678 -1.01246 1.03972 -3.12636 -2.98266 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2.75027 -0.41381 3.11580 -0.03800 -0.00379 3.12560 -3.10754 0.03676 0.01187 -3.12702 -0.00541 3.13679 -3.13473 0.00747 -0.01047 -3.14146 3.12844 -0.00256 0.00691 -3.14049 -3.13528 0.00050 0.00092 -3.13486 3.13211 -0.00367 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000035 0.000007 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.159688e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 18 18 18 19 19 19 19 20 20 23 23 26 26 29 29 29 32 33 33 33 36 36 37 37 38 38 39 39 41 41 43 2 3 6 9 12 3 6 18 4 5 17 7 8 17 10 11 13 14 15 16 17 20 23 26 20 23 26 29 21 22 24 25 27 28 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 43 45 46 1.6142 1.5047 1.5048 1.3916 2.576 1.5181 1.518 1.4835 1.093 1.0931 2.5512 1.0931 1.0929 2.5403 1.0931 1.0931 1.6974 1.711 1.7108 1.6203 1.7388 1.5448 1.5547 1.5456 1.5541 1.5525 1.5517 1.4968 1.0992 1.1006 1.0998 1.0991 1.1004 1.0998 1.1075 1.1067 1.4055 1.4024 1.1014 1.1064 1.5165 1.3995 1.3976 1.3929 1.0922 1.3946 1.0932 1.3899 1.0913 1.3887 1.0912 1.3387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 2 2 3 3 3 6 6 9 1 3 3 6 1 1 2 2 4 3 1 1 2 2 7 6 1 1 10 1 1 1 1 13 13 13 14 14 15 15 16 4 4 8 2 2 2 20 20 23 20 20 20 23 23 26 18 18 18 19 19 21 18 18 18 19 19 24 18 18 18 19 19 27 19 19 19 30 30 31 29 32 32 32 34 34 35 33 33 37 36 36 39 36 36 41 37 37 43 38 38 43 39 39 41 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 6 6 6 6 6 8 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 26 26 26 26 26 26 29 29 29 29 29 29 32 33 33 33 33 33 33 36 36 36 37 37 37 38 38 38 39 39 39 41 41 41 43 43 43 9 12 6 9 12 9 12 12 18 6 18 18 4 5 4 5 5 17 7 8 7 8 8 17 10 11 11 13 14 15 17 14 15 16 16 17 16 17 17 8 12 12 20 23 26 23 26 26 23 26 29 26 29 29 19 21 22 21 22 22 19 24 25 24 25 25 19 27 28 27 28 28 30 31 32 31 32 32 33 34 35 36 35 36 36 37 38 38 39 40 40 41 42 42 43 44 44 43 45 45 41 46 46 82.2102 150.6585 96.0173 109.611 104.9611 109.5822 105.0663 127.1313 150.6591 94.9068 132.0579 132.0948 114.9772 118.1729 116.253 117.3668 115.8089 113.0829 118.1656 114.9535 117.3498 116.2886 115.818 113.2435 120.6447 120.6479 118.1297 103.8067 94.1644 94.2528 85.2713 89.9511 89.9606 85.9242 85.678 89.3496 85.6913 89.3747 84.9978 53.8704 97.0245 97.4808 128.5249 123.3433 128.371 87.6691 88.1427 87.6224 87.4218 87.5923 126.7663 87.4856 127.3955 126.8792 73.8737 116.6365 116.2741 116.679 116.5901 112.0102 73.6426 116.2015 116.2324 116.8242 116.7833 112.2145 73.9169 116.2423 116.5903 116.6637 116.7428 111.9473 110.0603 109.069 108.5103 107.3969 110.575 111.217 114.2167 106.0003 111.0372 113.2881 107.0712 109.5196 109.6734 120.2021 120.9783 118.8074 120.9883 119.2417 119.7663 121.0272 119.8201 119.1525 118.7198 121.5644 119.7157 118.6702 121.5528 119.7743 121.783 119.087 119.1292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A104 A105 A106 A107 A108 1 13 14 1 13 12 12 12 12 12 16 17 15 16 17 13 1 1 13 1 -1 -1 -1 -2 -2 189.7309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 189.0779 188.4172 180.0531 179.9753 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 9 12 6 6 9 9 12 12 3 3 9 9 12 12 2 2 3 3 6 6 12 12 2 2 2 2 3 3 3 3 6 6 6 6 9 9 9 9 6 6 18 18 3 3 18 18 1 1 1 3 3 3 6 6 6 1 2 5 3 3 1 2 7 6 6 1 1 14 14 15 15 16 16 2 2 2 23 23 23 26 26 26 2 2 2 20 20 20 26 26 26 2 2 2 20 20 20 23 23 23 23 23 23 26 26 26 29 29 29 20 20 20 26 26 26 29 29 29 20 20 20 23 23 23 29 29 29 20 20 20 23 23 23 26 26 26 19 30 31 29 29 29 32 32 34 34 35 35 33 33 38 38 33 33 37 37 36 36 40 40 36 36 42 42 37 37 44 44 38 38 45 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 6 6 6 8 8 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 29 29 29 32 32 32 33 33 33 33 33 33 36 36 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 3 3 3 6 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 17 17 8 8 8 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 29 32 32 32 33 33 33 36 36 36 36 36 36 37 37 37 37 38 38 38 38 39 39 39 39 41 41 41 41 43 43 43 43 43 43 43 18 18 4 5 4 5 4 5 7 8 7 8 7 8 10 11 10 11 10 11 10 11 13 14 15 17 13 14 15 17 13 14 15 17 13 14 15 17 4 5 4 5 7 8 7 8 20 23 26 20 23 26 20 23 26 17 17 17 8 12 17 17 17 4 12 4 8 4 8 4 8 4 8 19 21 22 19 21 22 19 21 22 19 24 25 19 24 25 19 24 25 19 27 28 19 27 28 19 27 28 18 21 22 18 21 22 18 21 22 18 24 25 18 24 25 18 24 25 18 27 28 18 27 28 18 27 28 30 31 32 30 31 32 30 31 32 33 33 33 34 35 36 37 38 37 38 37 38 39 40 39 40 41 42 41 42 43 44 43 44 43 45 43 45 41 46 41 46 39 46 39 0.0613 -179.8212 -62.2844 155.1239 -175.5708 41.8376 45.0961 -97.4956 -155.1073 62.3302 -41.7971 175.6404 97.6027 -44.9599 -94.4054 94.4721 -42.3228 146.5547 -146.4966 42.3809 85.5224 -85.6002 179.3848 88.4101 -89.6088 -0.5904 129.1801 38.2054 -139.8135 -50.7952 -130.1994 138.8259 -39.193 49.8253 -0.4691 -91.4438 90.5373 179.5556 60.9878 -155.6987 -108.6397 34.6738 155.6899 -60.951 -34.6887 108.6704 61.8732 179.3638 -63.4031 -35.0785 82.4121 -160.3548 158.9113 -83.5981 33.635 -22.9986 -95.6126 120.499 75.0692 -19.0863 23.4335 96.0469 -120.0297 -75.2379 18.0214 27.4771 -26.8616 -66.7557 -121.0944 121.7966 67.4579 -152.4739 153.1873 176.168 63.9669 -71.691 44.0426 -68.1585 156.1836 -43.6523 -155.8534 68.4887 179.8284 67.5125 -67.9049 -44.165 -156.481 68.1017 44.0714 -68.2445 156.3381 -175.996 71.7591 -63.6999 43.7226 -68.5223 156.0187 -44.0205 -156.2653 68.2756 -44.1342 68.0145 -155.8853 43.4552 155.604 -68.2959 179.3771 -68.4741 67.626 43.8436 155.3881 -67.7403 -43.8573 67.6872 -155.4413 179.8772 -68.5783 68.2933 -43.4155 68.31 -155.5239 44.1074 155.8329 -68.001 -179.2555 -67.5299 68.6361 -177.6802 -60.0988 61.2022 62.2876 179.8689 -58.83 -58.0096 59.5718 -179.1272 -170.8937 68.3063 -50.9231 -167.0373 -51.0937 72.8402 32.9032 -148.3855 -85.1945 93.5169 157.5788 -23.7099 178.522 -2.1774 -0.2171 179.0835 -178.0489 2.1061 0.68 -179.165 -0.3098 179.725 -179.6068 0.4281 -0.5997 -179.9926 179.2464 -0.1465 0.3957 -179.9371 -179.6385 0.0287 0.0528 -179.6143 179.4568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 46 46 46 1.00e+00 60 F 0.000000 1.614163 0.000000 1.504669 1.518072 0.000000 2.201724 2.228700 1.093006 0.000000 2.238711 2.241621 1.093057 1.851952 0.000000 1.504825 1.518049 2.236794 2.520561 3.245040 0.000000 2.238777 2.241411 3.244939 3.613177 4.173462 1.093066 0.000000 2.201539 2.229049 2.520681 2.306395 3.613294 1.092949 1.852004 0.000000 1.391594 1.983215 2.367724 3.348227 2.637019 2.367435 2.636260 3.347839 0.000000 2.163799 2.581839 2.635013 3.702794 2.430119 3.337041 3.704894 4.246459 1.093079 0.000000 2.163829 2.582534 3.337499 4.246844 3.705850 2.634901 2.429438 3.702384 1.093074 1.875173 0.000000 2.575953 4.060818 3.301639 3.258383 3.867897 3.303824 3.871442 3.259874 3.591630 4.132367 4.133035 0.000000 3.406391 5.020512 4.383038 4.644825 4.691125 4.392273 4.707204 4.653008 3.858879 4.202015 4.209076 1.697372 0.000000 3.194231 4.509166 3.265942 3.169475 3.394533 4.279365 5.078445 4.233768 4.095306 4.226160 4.925844 1.710981 2.409060 0.000000 3.196239 4.517660 4.285915 4.246401 5.080548 3.279055 3.405997 3.189468 4.090093 4.918390 4.218794 1.710789 2.409124 3.412033 0.000000 4.181952 5.603971 4.742186 4.462292 5.253855 4.744198 5.257367 4.463681 5.200363 5.690051 5.690549 1.620334 2.261768 2.266071 2.266220 0.000000 2.986710 3.953558 3.144813 2.551209 3.926973 3.136741 3.915069 2.540320 4.334611 4.960249 4.955437 1.738790 3.425387 2.425553 2.425955 2.271025 0.000000 2.996898 1.483543 2.742764 3.440418 3.079461 2.743135 3.079845 3.441283 2.795822 3.117836 3.119278 5.523512 6.358172 5.891726 5.900200 7.082508 5.405947 0.000000 4.834908 3.344179 4.501271 5.140831 4.623466 4.500166 4.621225 5.140492 4.398152 4.508690 4.509085 7.381042 8.141337 7.690011 7.697379 8.944622 7.229382 1.862209 0.000000 4.003628 2.728014 3.534309 4.344109 3.375779 4.155067 4.505530 4.878295 3.462186 3.286250 3.848415 6.519621 7.162016 6.584424 7.121270 8.095663 6.553447 1.544773 1.554057 0.000000 4.396339 3.175310 3.566443 4.255688 3.182642 4.683359 5.226821 5.255196 4.047582 3.716324 4.641683 6.755712 7.478412 6.561450 7.563828 8.265334 6.669896 2.262105 2.270969 1.099205 0.000000 4.166821 3.215491 3.958152 4.916567 3.667873 4.553401 4.785795 5.422217 3.283862 2.892911 3.553186 6.644709 7.026546 6.699921 7.254763 8.245102 6.955611 2.258963 2.271042 1.100615 1.823843 0.000000 4.288771 2.674636 3.718466 4.080323 4.057106 3.727008 4.071557 4.089143 4.321448 4.619985 4.626848 6.657614 7.695079 6.969564 6.989648 8.123707 6.188163 1.554736 1.552459 2.146664 2.478088 3.173052 0.000000 4.671080 3.119211 4.261353 4.451969 4.807824 3.764660 3.959324 3.964412 4.854047 5.344438 5.023091 6.892535 8.027306 7.401396 6.994177 8.287645 6.269492 2.266403 2.271673 3.171687 3.577787 4.124324 1.099765 0.000000 4.670451 3.121742 3.756196 3.961175 3.938028 4.276342 4.827291 4.472811 4.847599 5.005384 5.344799 6.893169 8.020118 6.968883 7.426694 8.289656 6.280494 2.266206 2.270632 2.475998 2.295501 3.576589 1.099054 1.825202 0.000000 4.007321 2.726964 4.157168 4.874489 4.513647 3.527041 3.366979 4.332745 3.474913 3.865735 3.300606 6.522098 7.174522 7.121653 6.588668 8.096657 6.544386 1.545567 1.551724 2.149496 3.173599 2.483963 2.146302 2.476721 3.170430 0.000000 4.169828 3.213837 4.561001 5.423370 4.804493 3.943183 3.643820 4.898889 3.297533 3.579561 2.901285 6.646473 7.039420 7.265043 6.691980 8.245290 6.945611 2.259135 2.269635 2.484075 3.583270 2.307160 3.172660 3.577086 4.123049 1.100402 0.000000 4.400402 3.171831 4.679174 5.241502 5.228586 3.558003 3.178812 4.237437 4.066297 4.663346 3.743540 6.757565 7.498576 7.559337 6.569849 8.264394 6.650292 2.262722 2.270058 3.174401 4.124414 3.583704 2.478574 2.296633 3.577577 1.099764 1.823454 0.000000 6.320870 4.840843 5.960860 6.574176 5.995661 5.960100 5.994020 6.574155 5.794621 5.813940 5.814629 8.874589 9.592755 9.152747 9.160352 10.441167 8.709256 3.358960 1.496802 2.727657 3.194120 3.188565 2.733680 3.205173 3.202499 2.726906 3.188504 3.195884 0.000000 6.827877 5.318697 6.558322 7.084468 6.742978 6.237960 6.149493 6.780327 6.386714 6.559986 6.293928 9.341104 10.125706 9.768922 9.453379 10.879692 9.079484 3.884171 2.145727 3.619202 4.148891 4.126914 3.059364 3.146034 3.638312 3.023096 3.575742 3.104509 1.107485 0.000000 6.658459 5.317277 6.444559 7.184133 6.392976 6.438164 6.380674 7.178819 5.914940 5.831717 5.827167 9.234369 9.771859 9.515004 9.513626 10.835960 9.263026 3.859227 2.132532 3.020223 3.592853 3.090122 3.611412 4.138876 4.137975 3.016889 3.087452 3.590274 1.106733 1.784465 0.000000 6.959002 5.445132 6.310455 6.824865 6.197594 6.704906 6.927233 7.202977 6.550316 6.436259 6.763607 9.452225 10.256765 9.511871 9.924999 10.978809 9.161887 4.034448 2.356222 3.159590 3.135647 3.746525 3.150260 3.738799 3.129252 3.858338 4.393674 4.389112 1.405541 2.072718 2.079981 0.000000 8.320245 6.826750 7.687125 8.211694 7.516957 8.077293 8.244856 8.589908 7.830176 7.655184 7.986152 10.829107 11.581745 10.861213 11.294413 12.365068 10.563329 5.396913 3.642417 4.432942 4.377621 4.841206 4.526007 5.012280 4.482357 5.053629 5.455667 5.522048 2.357821 2.710598 2.589849 1.402393 0.000000 8.846290 7.339728 8.051739 8.479724 7.830474 8.627144 8.900554 9.045164 8.467554 8.256996 8.731831 11.283506 12.117494 11.196735 11.843489 12.773326 10.906766 5.983660 4.363047 5.017000 4.737939 5.522918 4.982296 5.470563 4.702744 5.859332 6.351622 6.329349 3.258701 3.590420 3.632000 2.007816 1.101408 0.000000 8.827731 7.297828 8.296165 8.791122 8.244563 8.421541 8.478222 8.913958 8.351305 8.289557 8.396179 11.351395 12.132387 11.521856 11.670089 12.887966 11.042511 5.841626 4.014399 5.084416 5.187849 5.509083 4.875452 5.142508 4.972949 5.275421 5.699275 5.544892 2.587038 2.473288 2.822677 2.074837 1.106445 1.775616 0.000000 8.741583 7.384166 8.204907 8.872321 7.897183 8.696213 8.823522 9.343013 8.041791 7.711268 8.151421 11.270381 11.824993 11.239044 11.795197 12.844290 11.219746 5.964038 4.262765 4.751227 4.736306 4.824601 5.437614 6.066706 5.472792 5.531945 5.648204 6.153807 3.029612 3.589208 2.675968 2.438898 1.516528 2.151549 2.157284 0.000000 8.184619 6.975821 7.630194 8.376651 7.170580 8.374165 8.580738 9.080491 7.404457 6.912157 7.601189 10.648753 11.084644 10.479225 11.316507 12.214316 10.737885 5.667465 4.235129 4.249326 4.125990 4.121625 5.438455 6.260656 5.419835 5.439232 5.419319 6.258627 3.390997 4.252137 2.920678 2.864695 2.528557 3.005112 3.406142 1.399456 0.000000 9.938483 8.601841 9.499871 10.195281 9.212659 9.853528 9.881236 10.536340 9.158195 8.838634 9.158770 12.489396 12.975084 12.519803 12.935281 14.081239 12.491394 7.157712 5.401084 5.996109 6.079775 5.962505 6.650004 7.180184 6.771925 6.527479 6.534904 7.054928 4.051630 4.368036 3.521154 3.675589 2.536732 3.073498 2.653089 1.397599 2.407635 0.000000 8.927326 7.876628 8.472962 9.301574 7.922086 9.264378 9.431134 10.050017 8.003133 7.393094 8.151363 11.332819 11.584883 11.110547 12.036566 12.897407 11.596546 6.645048 5.345636 5.177776 5.100524 4.788332 6.634560 7.488100 6.667252 6.360058 6.130093 7.226083 4.579515 5.419278 3.888896 4.233494 3.816313 4.261350 4.568529 2.430195 1.392888 2.790231 0.000000 7.319423 6.127758 6.664099 7.387913 6.159740 7.577680 7.887658 8.246559 6.622622 6.102613 6.940137 9.735755 10.225083 9.491295 10.489243 11.277020 9.788349 4.898918 3.672557 3.425701 3.135418 3.391338 4.721399 5.642533 4.597974 4.929845 4.999621 5.828059 3.164439 4.172815 2.929970 2.551665 2.719845 3.088329 3.738286 2.155182 1.092232 3.396418 2.154926 0.000000 10.576266 9.363537 10.206284 10.984415 9.826529 10.636688 10.643930 11.398252 9.666854 9.238409 9.638098 13.096095 13.424431 13.071705 13.587676 14.696475 13.254140 7.969340 6.322247 6.701803 6.794210 6.458344 7.671531 8.283309 7.818092 7.326452 7.150364 7.938237 5.097361 5.517147 4.368059 4.826667 3.823296 4.309397 4.036229 2.430566 2.791021 1.394638 2.427721 3.883218 0.000000 10.511133 9.106296 10.087371 10.726995 9.890492 10.282972 10.259208 10.917496 9.790323 9.567269 9.741589 13.077488 13.635868 13.193429 13.428475 14.664374 12.990655 7.632406 5.801104 6.617440 6.748063 6.688030 6.969767 7.352314 7.121429 6.904230 6.993120 7.281592 4.344804 4.391879 3.943970 4.007918 2.744727 3.216594 2.427217 2.160504 3.401491 1.093163 3.883328 4.302537 2.150665 0.000000 10.097749 9.019429 9.724896 10.560906 9.228749 10.349691 10.419516 11.156889 9.123657 8.564753 9.159224 12.542627 12.758499 12.402397 13.151692 14.126451 12.822710 7.723727 6.276565 6.330898 6.357577 5.931099 7.642445 8.396143 7.750111 7.232647 6.951029 7.995087 5.292955 5.942816 4.499178 5.025395 4.297603 4.764496 4.794434 2.781395 2.394306 2.394153 1.389940 3.387032 1.388726 3.383521 0.000000 8.760563 7.865577 8.313582 9.181423 7.657519 9.270876 9.488997 10.082827 7.793804 7.064572 8.002314 11.056326 11.197859 10.724912 11.860771 12.589417 11.432185 6.770990 5.722818 5.258309 5.116261 4.729262 6.958297 7.895331 6.957976 6.633814 6.319092 7.588473 5.207837 6.145076 4.528451 4.902930 4.700519 5.093762 5.533601 3.426722 2.173118 3.881344 1.091300 2.506467 3.408455 4.974371 2.150966 0.000000 11.558936 10.353111 11.241392 12.027726 10.881962 11.585518 11.535495 12.360413 10.616959 10.206751 10.525660 14.085739 14.378535 14.103069 14.523878 15.693188 14.266401 8.947476 7.272236 7.724006 7.861551 7.454877 8.639241 9.191923 8.825234 8.208151 7.991769 8.755034 5.997128 6.295151 5.242683 5.790799 4.709615 5.164446 4.743842 3.426522 3.882047 2.174494 3.408959 4.974232 1.091199 2.498288 2.150418 4.295577 0.000000 10.943071 9.987744 10.638859 11.524829 10.081785 11.303217 11.350547 12.159885 9.882743 9.248365 9.888122 13.318482 13.390424 13.135585 13.954677 14.888919 13.727979 8.760525 7.423841 7.349009 7.387873 6.812206 8.819869 9.602711 8.947819 8.261753 7.855695 9.052943 6.525980 7.184806 5.660811 6.329193 5.636279 6.075997 6.109486 4.120102 3.614310 3.614954 2.352277 4.502290 2.351732 4.497794 1.338708 2.591225 2.591804 0.000000 0.4967691 0.0507306 0.0482475 1 -1768.57476501 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.76D-14 1.00D-09 XBig12= 1.12D+02 4.00D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.76D-14 1.00D-09 XBig12= 1.10D+01 4.22D-01. 138 vectors produced by pass 2 Test12= 3.76D-14 1.00D-09 XBig12= 3.48D-01 7.01D-02. 138 vectors produced by pass 3 Test12= 3.76D-14 1.00D-09 XBig12= 4.03D-03 1.20D-02. 138 vectors produced by pass 4 Test12= 3.76D-14 1.00D-09 XBig12= 6.28D-05 1.07D-03. 138 vectors produced by pass 5 Test12= 3.76D-14 1.00D-09 XBig12= 4.34D-07 7.60D-05. 136 vectors produced by pass 6 Test12= 3.76D-14 1.00D-09 XBig12= 2.79D-09 5.13D-06. 47 vectors produced by pass 7 Test12= 3.76D-14 1.00D-09 XBig12= 1.45D-11 4.56D-07. 4 vectors produced by pass 8 Test12= 3.76D-14 1.00D-09 XBig12= 7.61D-14 3.81D-08. 3 vectors produced by pass 9 Test12= 3.76D-14 1.00D-09 XBig12= 4.89D-16 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 5.18D-15 Solved reduced A of dimension 1018 with 141 vectors. Isotropic polarizability for W= 0.000000 280.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT10593.800S 2026-02-27T19:36:40.000 -24.76951 -24.76527 -19.26983 -10.41591 -10.41145 -10.38874 -10.38499 -10.35755 -10.35518 -10.35509 -10.35345 -10.34861 -10.33168 -10.31763 -10.31674 -10.31567 -10.31522 -10.31401 -10.31340 -10.31290 -10.31281 -8.27666 -6.23054 -6.23050 -6.22325 -1.34403 -1.31814 -1.23747 -1.22927 -1.22654 -1.19690 -1.14373 -1.10978 -1.04243 -0.96665 -0.87528 -0.85674 -0.85466 -0.83628 -0.83144 -0.83123 -0.79239 -0.77731 -0.77633 -0.74847 -0.72134 -0.68900 -0.68645 -0.65324 -0.64158 -0.63731 -0.63701 -0.63684 -0.62711 -0.61783 -0.60346 -0.59865 -0.59323 -0.57646 -0.56822 -0.56666 -0.55674 -0.55352 -0.54411 -0.53635 -0.53473 -0.53015 -0.52812 -0.52311 -0.51905 -0.51732 -0.50691 -0.49810 -0.49342 -0.49147 -0.47798 -0.47760 -0.47398 -0.46528 -0.46099 -0.46090 -0.46026 -0.45528 -0.44924 -0.44661 -0.44584 -0.43419 -0.43155 -0.42330 -0.41554 -0.41352 -0.40945 -0.40062 -0.39708 -0.35365 -0.34694 -0.32716 -0.32391 -0.01032 0.04209 0.04572 0.05715 0.12733 0.13428 0.13928 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1.01926 1.03003 1.04104 1.04939 1.06281 1.07013 1.09728 1.11974 1.14932 1.16000 1.16747 1.17739 1.18791 1.20380 1.21407 1.21943 1.23291 1.23993 1.24831 1.25769 1.26669 1.26804 1.27527 1.28816 1.29211 1.30300 1.30695 1.31287 1.31454 1.31690 1.32657 1.33073 1.34168 1.35242 1.36007 1.36420 1.37962 1.38711 1.41647 1.43841 1.44074 1.45706 1.49730 1.50374 1.51279 1.52320 1.54095 1.55438 1.56394 1.57127 1.57390 1.57982 1.58226 1.58362 1.59501 1.59628 1.59985 1.60094 1.62920 1.63317 1.63425 1.64104 1.65282 1.65913 1.67730 1.69273 1.69814 1.71443 1.72232 1.72484 1.73529 1.73870 1.74723 1.75194 1.76518 1.76863 1.77412 1.79254 1.79726 1.80556 1.80979 1.82012 1.82494 1.83338 1.84130 1.85451 1.86246 1.86915 1.87550 1.88146 1.88607 1.90181 1.90504 1.91374 1.92197 1.92680 1.94247 1.94867 1.95510 1.97289 1.98217 1.98915 1.99294 2.00409 2.01178 2.01265 2.01875 2.02667 2.03972 2.04810 2.05110 2.05606 2.05786 2.07281 2.09434 2.10396 2.10745 2.12080 2.12818 2.13431 2.13735 2.15203 2.16572 2.18851 2.19432 2.20361 2.21067 2.24883 2.25184 2.25558 2.27187 2.27449 2.29438 2.31108 2.31478 2.32662 2.34057 2.34612 2.35938 2.36065 2.38094 2.38368 2.39435 2.40719 2.41596 2.42352 2.42880 2.43588 2.44844 2.45588 2.45951 2.47454 2.50985 2.51602 2.54892 2.55715 2.56123 2.56876 2.58764 2.61047 2.61552 2.63274 2.68623 2.69171 2.70534 2.72006 2.73372 2.75745 2.76167 2.81175 2.81943 2.82799 2.83265 2.84654 2.89305 2.90749 2.91645 2.91948 2.93702 2.94503 2.95416 2.95611 2.96605 2.97726 2.97828 3.01433 3.01677 3.01979 3.02257 3.03688 3.06681 3.09808 3.11742 3.13560 3.13704 3.14033 3.14339 3.14966 3.15933 3.16209 3.16416 3.16833 3.17730 3.18289 3.18472 3.19182 3.19282 3.19368 3.19438 3.20151 3.20402 3.20718 3.21848 3.22220 3.23489 3.25049 3.25218 3.26275 3.26859 3.27090 3.30673 3.36461 3.40491 3.44771 3.51556 3.51616 3.54675 3.59657 3.61619 3.65869 3.66626 3.72154 3.97861 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 C C C H H C H H C H H S F F F F F C C C H H C H H C H H C H H O C H H C C C C H C H C H H F -0.113600 -0.259141 0.094394 0.094177 0.097769 0.094680 0.097742 0.094043 0.083356 0.139018 0.139233 1.377562 -0.444620 -0.454075 -0.454112 -0.353829 -0.456071 -0.153524 -0.300618 0.061248 0.052881 0.050067 0.085146 0.050386 0.050972 0.068588 0.052620 0.051981 0.321089 0.021180 0.025946 -0.423332 0.304189 0.061206 0.027775 -0.162584 -0.025530 -0.032852 -0.093560 0.034880 -0.096820 0.036336 0.285398 0.045918 0.046489 -0.222002 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 19 20 23 26 29 32 33 36 37 38 39 41 43 46 C C C C C S F F F F F C C C C C C O C C C C C C C F -0.113600 -0.259141 0.286340 0.286465 0.361607 1.377562 -0.444620 -0.454075 -0.454112 -0.353829 -0.456071 -0.153524 -0.300618 0.164195 0.186504 0.173189 0.368215 -0.423332 0.393170 -0.162584 0.009349 0.003483 -0.047642 -0.050331 0.285398 -0.222002 0.00000 286.053 -2.650 332.308 5.712 4.266 221.679 256.811 -1.456 255.815 1.121 9.627 202.296 -313.8756 -2.5890 0.0012 0.0016 0.0019 3.4044 5.0814 8.6859 18.9806 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -313.8755 8.5814 18.6834 23.6366 27.1536 31.6102 39.5346 56.7162 61.3822 73.3828 88.4395 103.9278 110.9577 145.0963 169.2941 186.3239 225.0076 260.2912 268.9889 270.8449 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