Gaussian 16 GINC-EXP-1-14 TVU3 Template file ES64L-G16RevC.01 27-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 40 40 (5D, 7F) def2SVP RwB97XD def2SVP FOpt # opt=(tight,recalc=5,gdiis) freq wb97xd scrf=(solvent=methanol) nosymm def2svp 251.19040319999993 1 1 AuxInfo=1/0/N:1;2;3;6;9;12;13;14;17;20;23;27;30;31;32;33;35;37;40;26;4;5;7;8;10;11;15;16;18;19;21;22;24;25;28;29;34;36;38;39/rA:40nC0C0C0H0H0C0H0H0C0H0H0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6235,2.0264,-2.3461;1.2548,.412,-1.0745;1.8078,1.7739,-.8548;1.2432,2.392,-.1356;2.8496,1.7253,-.4854;1.1215,.6009,-2.5431;1.7879,-.0875,-3.0962;.1028,.4465,-2.9389;1.8019,3.0687,-3.1425;2.1736,4.0181,-2.7504;1.5801,3.0045,-4.2102;.8646,-.6134,-.2006;-.2296,-1.6204,.9427;-.7078,-.3399,.212;-1.4192,-.4549,-.6148;-.871,.5656,.8102;.4324,-2.0791,-.3878;1.2511,-2.8067,-.3043;-.241,-2.3056,-1.2242;1.087,-.879,1.2995;1.0057,-.0224,1.9819;1.9594,-1.5069,1.5249;-1.0743,-2.4531,1.8565;-.4668,-3.3039,2.2199;-1.3776,-1.8587,2.7398;-2.1964,-2.8884,1.1363;-2.9967,-3.8177,1.8213;-3.2649,-3.4422,2.8265;-3.9302,-3.8942,1.2426;-2.3544,-5.1855,1.9396;-1.571,-5.6866,.8935;-2.5482,-5.9766,3.0751;-.995,-6.952,.972;-1.4025,-5.0693,.0083;-1.9873,-7.2502,3.1679;-3.1458,-5.5958,3.9074;-1.217,-7.7173,2.1112;-.3797,-7.3509,.1639;-2.133,-7.8754,4.0502;-.6679,-8.935,2.1935; g16 Output=DualBCP_Product_Methanol.log nprocshared=16 mem=30GB # opt=(tight,recalc=5,gdiis) freq wb97xd scrf=(solvent=methanol) nosym 1/7=10,10=4,18=20,19=11,26=3,38=1,71=5/1,3 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=3,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=3/2 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 1/7=10,10=4,18=20,19=11,26=3,71=5/3(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=3,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=3/2 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 1/7=10,18=20,19=11,26=3,71=5/3(-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 Template file Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 6 6 9 9 12 12 12 13 13 13 13 14 14 17 17 20 20 23 23 23 26 27 27 27 30 30 31 31 32 32 33 33 35 35 37 3 6 9 3 6 12 4 5 7 8 10 11 14 17 20 14 17 20 23 15 16 18 19 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 37 39 40 1.5237 1.5241 1.3239 1.4862 1.4866 1.4026 1.1036 1.1064 1.1063 1.1038 1.0924 1.0924 1.6485 1.5395 1.5396 1.55 1.5553 1.5526 1.4973 1.0967 1.0975 1.0985 1.0974 1.0981 1.0983 1.1068 1.1071 1.4025 1.4048 1.1061 1.101 1.5157 1.3997 1.3974 1.3925 1.0923 1.3947 1.0931 1.3902 1.0913 1.3886 1.0912 1.3382 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 3 3 6 1 1 1 2 2 4 1 1 1 2 2 7 1 1 10 2 2 2 14 14 17 14 14 14 17 17 20 12 12 12 13 13 15 12 12 12 13 13 18 12 12 12 13 13 21 13 13 13 24 24 25 23 26 26 26 28 28 29 27 27 31 30 30 33 30 30 35 31 31 37 32 32 37 33 33 35 1 1 1 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 27 27 27 27 27 27 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 37 37 37 6 9 9 6 12 12 2 4 5 4 5 5 2 7 8 7 8 8 10 11 11 14 17 20 17 20 20 17 20 23 20 23 23 13 15 16 15 16 16 13 18 19 18 19 19 13 21 22 21 22 22 24 25 26 25 26 26 27 28 29 30 29 30 30 31 32 32 33 34 34 35 36 36 37 38 38 37 39 39 35 40 40 90.6491 134.6649 134.6742 93.6131 132.9405 133.1112 87.8289 118.8862 116.6071 114.7888 111.0674 106.7843 87.8017 116.6274 118.7637 111.1511 114.7909 106.8303 120.9443 120.9525 118.1031 107.4609 134.2894 133.8696 85.4463 85.5564 89.7028 88.3722 88.5898 124.9685 88.6525 126.7443 127.1397 71.7394 114.3701 114.5276 117.9591 118.0723 113.6402 74.6166 114.3406 117.4861 116.5808 116.8525 112.2424 74.6919 117.3979 114.4159 116.9063 116.5994 112.1619 108.5545 110.0505 108.0917 107.5249 111.6676 110.9282 114.2479 110.8969 105.8246 113.1788 107.2043 109.7653 109.7315 120.1301 121.0329 118.828 120.9785 119.3183 119.7002 121.0131 119.82 119.1667 118.7115 121.5752 119.7132 118.6662 121.5519 119.7791 121.7986 119.0624 119.1383 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 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 6 6 6 9 9 9 3 3 3 9 9 9 3 3 6 6 6 6 6 12 12 12 3 3 3 12 12 12 3 3 3 6 6 6 2 2 2 17 17 17 20 20 20 2 2 2 14 14 14 20 20 20 2 2 2 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 14 14 14 20 20 20 23 23 23 14 14 14 17 17 17 23 23 23 14 14 14 17 17 17 20 20 20 13 24 25 23 23 23 26 26 28 28 29 29 27 27 32 32 27 27 31 31 30 30 34 34 30 30 36 36 31 31 38 38 32 32 39 39 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 2 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 23 23 23 26 26 26 27 27 27 27 27 27 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 3 3 3 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 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 27 27 27 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 37 37 37 37 2 4 5 2 4 5 2 7 8 2 7 8 10 11 10 11 1 4 5 1 4 5 1 7 8 1 7 8 14 17 20 14 17 20 13 15 16 13 15 16 13 15 16 13 18 19 13 18 19 13 18 19 13 21 22 13 21 22 13 21 22 12 15 16 12 15 16 12 15 16 12 18 19 12 18 19 12 18 19 12 21 22 12 21 22 12 21 22 24 25 26 24 25 26 24 25 26 27 27 27 28 29 30 31 32 31 32 31 32 33 34 33 34 35 36 35 36 37 38 37 38 37 39 37 39 35 40 35 40 33 40 33 40 -2.4466 -119.7228 110.0942 176.3923 59.1161 -71.0669 2.446 -110.1785 119.6789 -176.3927 70.9828 -59.1598 0.7702 -179.125 179.1375 -0.7578 2.5132 123.5088 -115.2418 -171.2967 -50.3011 70.9483 -2.5126 115.2665 -123.3569 171.28 -70.9409 50.4357 86.8344 -172.1796 -14.1017 -84.6888 16.2972 174.3751 -179.6618 67.2262 -66.4501 45.162 -67.9499 158.3738 -44.8936 -158.0055 68.3182 -154.1578 93.2046 -41.5173 -44.1098 -156.7474 68.5307 41.4562 -71.1814 154.0967 153.9736 41.2314 -93.3481 43.9283 -68.8139 156.6066 -41.5273 -154.2695 71.151 -44.4243 64.0445 -153.0544 44.2673 152.7361 -64.3628 -179.6966 -71.2278 71.6733 47.5791 157.4764 -65.8267 -41.0481 68.8493 -154.4538 -178.4491 -68.5517 68.1451 -47.3774 65.9575 -157.39 41.027 154.3619 -68.9855 178.1533 -68.5118 68.1408 179.4884 -63.084 58.198 60.8757 178.3032 -60.4148 -61.0374 56.3901 177.6722 172.5436 53.2029 -66.72 51.9881 167.9193 -71.8767 -35.9056 145.2019 -160.388 20.7195 82.045 -96.8475 -178.6835 1.948 0.2332 -179.1352 178.213 -1.9267 -0.6936 179.1667 0.294 -179.7793 179.6601 -0.4132 0.6103 -179.9972 -179.2509 0.1416 -0.3827 179.9375 179.6892 0.0094 -0.0634 179.6162 -179.4669 0.2127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 40 1.00e+00 60 F Berny optimization. local minimum Step number 4 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00078 0.00097 0.00212 0.00494 0.00595 0.00668 0.00810 0.01143 0.01286 0.01567 0.01686 0.01806 0.01845 0.01856 0.02116 0.02308 0.02348 0.02401 0.02540 0.02601 0.02793 0.03044 0.03060 0.03083 0.03232 0.03371 0.03573 0.03590 0.03615 0.04075 0.04287 0.04363 0.04409 0.04465 0.04664 0.04683 0.04727 0.04847 0.05064 0.05394 0.05648 0.05829 0.05962 0.06291 0.07211 0.07344 0.08206 0.08454 0.09903 0.10064 0.10248 0.10430 0.10758 0.10835 0.10972 0.11556 0.12291 0.12619 0.13220 0.13820 0.14302 0.14307 0.15120 0.16472 0.17634 0.18779 0.18911 0.19045 0.19824 0.20716 0.20982 0.21574 0.22355 0.22411 0.24273 0.25283 0.26980 0.27151 0.28698 0.30606 0.31005 0.31678 0.32359 0.32619 0.32849 0.33053 0.33395 0.33444 0.33987 0.34029 0.34278 0.34840 0.34936 0.34998 0.35166 0.35359 0.35603 0.36209 0.36559 0.36615 0.36770 0.36780 0.36841 0.39198 0.40434 0.43131 0.43936 0.44297 0.46508 0.49581 0.49849 0.53746 0.67595 1 2 0.00004623 0.00000000 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.87947 2.88025 2.50172 2.80910 2.81000 2.64944 2.08537 2.09080 2.09059 2.08569 2.06428 2.06425 3.11885 2.90855 2.90898 2.92896 2.93912 2.93400 2.82966 2.07248 2.07393 2.07584 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2.64071 2.63149 2.06412 2.63563 2.06567 2.62711 2.06217 2.62402 2.06201 2.52867 1.58239 2.35021 2.35037 1.63369 2.31975 2.32377 1.53282 2.07539 2.03429 2.00426 1.93787 1.86399 1.53225 2.03450 2.07317 1.93932 2.00470 1.86477 2.11093 2.11107 2.06118 1.86837 2.34533 2.33735 1.49091 1.49283 1.56610 1.54302 1.54688 2.17975 1.54735 2.21168 2.21979 1.25114 1.99630 1.99894 2.05844 2.06099 1.98377 1.30243 1.99539 2.05086 2.03442 2.03956 1.95900 1.30367 2.04921 1.99673 2.04057 2.03492 1.95753 1.89448 1.92097 1.88594 1.87678 1.94921 1.93626 1.99420 1.93551 1.84687 1.97510 1.87108 1.91596 1.91534 2.09659 2.11250 2.07394 2.11147 2.08243 2.08924 2.11207 2.09127 2.07984 2.07195 2.12197 2.08927 2.07116 2.12153 2.09045 2.12572 2.07804 2.07942 -0.04445 -2.09233 1.91886 3.07631 1.02844 -1.24356 0.04444 -1.92024 2.09195 -3.07632 1.24218 -1.02882 0.01391 -3.12588 3.12622 -0.01357 0.04565 2.15806 -2.00846 -2.98687 -0.87446 1.24220 -0.04564 2.00870 -2.15536 2.98647 -1.24237 0.87675 1.51471 -3.01333 -0.23934 -1.47743 0.27771 3.05170 -3.13534 1.17440 -1.15950 0.78851 -1.18493 2.76435 -0.78382 -2.75726 1.19202 -2.68023 1.63732 -0.71414 -0.76974 -2.73538 1.19635 0.72321 -1.24242 2.68930 2.67692 0.70900 -1.63976 0.76658 -1.20133 2.73309 -0.72446 -2.69237 1.24205 -0.77534 1.11762 -2.67089 0.77266 2.66562 -1.12289 -3.13540 -1.24244 1.25223 0.83157 2.74948 -1.14816 -0.71594 1.20196 -2.69567 -3.11495 -1.19704 1.18851 -0.82805 1.15029 -2.74793 0.71552 2.69385 -1.20436 3.10889 -1.19596 1.18901 3.12901 -1.10450 1.01225 1.05991 3.10958 -1.05685 -1.06849 0.98118 3.09794 3.00612 0.92367 -1.16983 0.90676 2.93009 -1.25516 -0.62661 2.53440 -2.79920 0.36181 1.43182 -1.69036 -3.11861 0.03377 0.00400 -3.12681 3.11040 -0.03352 -0.01203 3.12724 0.00514 -3.13790 3.13590 -0.00714 0.01064 -3.14146 -3.12865 0.00244 -0.00662 3.14053 3.13639 0.00036 -0.00116 3.13487 -3.13243 0.00359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000346 0.000046 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -2.486004e-11 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 1 1 1 2 2 2 3 3 6 6 9 9 12 12 12 13 13 13 13 14 14 17 17 20 20 23 23 23 26 27 27 27 30 30 31 31 32 32 33 33 35 35 37 3 6 9 3 6 12 4 5 7 8 10 11 14 17 20 14 17 20 23 15 16 18 19 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 37 39 40 1.5237 1.5242 1.3239 1.4865 1.487 1.402 1.1035 1.1064 1.1063 1.1037 1.0924 1.0924 1.6504 1.5391 1.5394 1.5499 1.5553 1.5526 1.4974 1.0967 1.0975 1.0985 1.0974 1.0982 1.0983 1.1068 1.1071 1.4024 1.4049 1.1061 1.1009 1.5156 1.3997 1.3974 1.3925 1.0923 1.3947 1.0931 1.3902 1.0913 1.3886 1.0912 1.3381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 3 3 6 1 1 1 2 2 4 1 1 1 2 2 7 1 1 10 2 2 2 14 14 17 14 14 14 17 17 20 12 12 12 13 13 15 12 12 12 13 13 18 12 12 12 13 13 21 13 13 13 24 24 25 23 26 26 26 28 28 29 27 27 31 30 30 33 30 30 35 31 31 37 32 32 37 33 33 35 1 1 1 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 27 27 27 27 27 27 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 37 37 37 6 9 9 6 12 12 2 4 5 4 5 5 2 7 8 7 8 8 10 11 11 14 17 20 17 20 20 17 20 23 20 23 23 13 15 16 15 16 16 13 18 19 18 19 19 13 21 22 21 22 22 24 25 26 25 26 26 27 28 29 30 29 30 30 31 32 32 33 34 34 35 36 36 37 38 38 37 39 39 35 40 40 90.6643 134.6571 134.6661 93.6038 132.9118 133.1423 87.8242 118.9115 116.5555 114.8365 111.0312 106.799 87.7914 116.5679 118.7843 111.114 114.8617 106.8434 120.9473 120.9555 118.0972 107.0478 134.378 133.9208 85.4229 85.5328 89.7309 88.4087 88.6296 124.8903 88.6565 126.7199 127.1849 71.6846 114.3797 114.5311 117.9398 118.0863 113.6617 74.6238 114.3276 117.5056 116.5635 116.8583 112.2422 74.6947 117.4111 114.4039 116.9159 116.592 112.1579 108.5457 110.0633 108.0562 107.5318 111.6814 110.9393 114.2595 110.8968 105.8178 113.1646 107.2052 109.7764 109.7409 120.1257 121.0371 118.8281 120.9781 119.3143 119.7047 121.0127 119.8209 119.1663 118.7137 121.5797 119.7065 118.6686 121.5547 119.774 121.7947 119.0627 119.1418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 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 6 6 6 9 9 9 3 3 3 9 9 9 3 3 6 6 6 6 6 12 12 12 3 3 3 12 12 12 3 3 3 6 6 6 2 2 2 17 17 17 20 20 20 2 2 2 14 14 14 20 20 20 2 2 2 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 14 14 14 20 20 20 23 23 23 14 14 14 17 17 17 23 23 23 14 14 14 17 17 17 20 20 20 13 24 25 23 23 23 26 26 28 28 29 29 27 27 32 32 27 27 31 31 30 30 34 34 30 30 36 36 31 31 38 38 32 32 39 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 2 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 23 23 23 26 26 26 27 27 27 27 27 27 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 3 3 3 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 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 27 27 27 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 37 37 37 2 4 5 2 4 5 2 7 8 2 7 8 10 11 10 11 1 4 5 1 4 5 1 7 8 1 7 8 14 17 20 14 17 20 13 15 16 13 15 16 13 15 16 13 18 19 13 18 19 13 18 19 13 21 22 13 21 22 13 21 22 12 15 16 12 15 16 12 15 16 12 18 19 12 18 19 12 18 19 12 21 22 12 21 22 12 21 22 24 25 26 24 25 26 24 25 26 27 27 27 28 29 30 31 32 31 32 31 32 33 34 33 34 35 36 35 36 37 38 37 38 37 39 37 39 35 40 35 40 33 40 33 -2.5484 -119.8836 109.9404 176.2576 58.9224 -71.2535 2.5476 -110.0196 119.862 -176.2582 71.1746 -58.9439 0.7975 -179.0991 179.1187 -0.7779 2.6172 123.6501 -115.0742 -171.133 -50.1001 71.1756 -2.6165 115.0878 -123.4951 171.1101 -71.1856 50.2315 86.7859 -172.6535 -13.7122 -84.6508 15.9098 174.8512 -179.642 67.2885 -66.4346 45.1781 -67.8915 158.3855 -44.9095 -157.9791 68.2979 -153.5633 93.8142 -40.9146 -44.1031 -156.7256 68.5456 41.437 -71.1856 154.0857 153.3736 40.6205 -93.9539 43.9218 -68.8314 156.5942 -41.5082 -154.2614 71.1643 -44.4235 64.035 -153.0303 44.2702 152.7287 -64.3366 -179.6452 -71.1867 71.748 47.6457 157.5336 -65.7845 -41.0203 68.8675 -154.4506 -178.4732 -68.5854 68.0965 -47.4439 65.9065 -157.4449 40.9961 154.3464 -69.005 178.1261 -68.5236 68.125 179.2781 -63.284 57.9972 60.7275 178.1654 -60.5534 -61.221 56.2169 177.4981 172.2371 52.9218 -67.0267 51.9532 167.8816 -71.9155 -35.9019 145.2103 -160.3822 20.73 82.0375 -96.8503 -178.6831 1.9349 0.2291 -179.1529 178.2128 -1.9204 -0.6892 179.1776 0.2945 -179.7887 179.6741 -0.4091 0.6094 -179.9926 -179.2583 0.1397 -0.3795 179.9393 179.702 0.0208 -0.0663 179.6147 -179.4753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 251.19040319999993 AuxInfo=1/0/N:1;2;3;6;9;12;13;14;17;20;23;27;30;31;32;33;35;37;40;26;4;5;7;8;10;11;15;16;18;19;21;22;24;25;28;29;34;36;38;39/rA:40nC0C0C0H0H0C0H0H0C0H0H0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6235,2.0264,-2.3461;1.2548,.412,-1.0745;1.8078,1.7739,-.8548;1.2432,2.392,-.1356;2.8496,1.7253,-.4854;1.1215,.6009,-2.5431;1.7879,-.0875,-3.0962;.1028,.4465,-2.9389;1.8019,3.0687,-3.1425;2.1736,4.0181,-2.7504;1.5801,3.0045,-4.2102;.8646,-.6134,-.2006;-.2296,-1.6205,.9427;-.7078,-.3399,.212;-1.4192,-.4549,-.6148;-.871,.5656,.8102;.4324,-2.0791,-.3879;1.2511,-2.8067,-.3043;-.241,-2.3056,-1.2242;1.087,-.879,1.2995;1.0057,-.0224,1.9819;1.9594,-1.5069,1.5249;-1.0743,-2.4531,1.8565;-.4668,-3.3039,2.2199;-1.3776,-1.8587,2.7398;-2.1964,-2.8884,1.1363;-2.9967,-3.8177,1.8213;-3.2649,-3.4422,2.8265;-3.9302,-3.8942,1.2426;-2.3544,-5.1855,1.9396;-1.571,-5.6866,.8935;-2.5482,-5.9766,3.0751;-.995,-6.952,.972;-1.4025,-5.0693,.0082;-1.9873,-7.2502,3.1679;-3.1458,-5.5958,3.9074;-1.217,-7.7173,2.1112;-.3797,-7.3509,.1639;-2.133,-7.8754,4.0502;-.6679,-8.9349,2.1935; 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5.192677 3.426259 3.882133 2.174557 3.409153 4.974379 1.091169 2.498578 2.150250 4.295539 0.000000 12.069355 10.073664 11.396415 11.709275 11.538021 10.779774 10.584634 10.696848 13.351573 14.139977 13.716073 8.781941 7.427891 8.811871 8.950774 9.598284 7.392920 6.873859 7.450438 8.290116 9.072142 7.904844 6.503524 5.635287 7.137830 6.325327 5.634414 6.108725 6.079139 4.119074 3.613370 3.614436 2.351707 4.500831 2.351242 4.497436 1.338116 2.590508 2.591545 0.000000 1.0114727 0.1106449 0.1059930 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 7.22D-02 1.09D-01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 5.35D-03 2.41D-02. 117 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 9.33D-05 1.99D-03. 117 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 8.96D-07 1.28D-04. 117 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 5.69D-09 7.89D-06. 117 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 3.50D-11 5.71D-07. 112 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 1.65D-13 4.94D-08. 37 vectors produced by pass 7 Test12= 2.22D-14 1.00D-09 XBig12= 7.21D-16 4.43D-09. 4 vectors produced by pass 8 Test12= 2.22D-14 1.00D-09 XBig12= 4.02D-16 1.90D-09. 2 vectors produced by pass 9 Test12= 2.22D-14 1.00D-09 XBig12= 3.48D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 857 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 176.358 -3.840 221.244 -22.412 -22.235 212.282 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 6 6 6 1 1 6 1 1 6 1 1 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 0.000010466 0.000035610 -0.000022630 -0.000031756 -0.000027636 0.000034986 0.000007903 -0.000002971 0.000012034 0.000006820 0.000001676 0.000003859 0.000011502 0.000009515 0.000013626 0.000010901 -0.000002678 -0.000008239 0.000007121 -0.000001437 -0.000014005 -0.000016235 -0.000014632 -0.000007987 -0.000001649 -0.000022079 0.000016163 0.000005011 -0.000002798 -0.000005243 0.000011371 0.000005904 0.000009952 0.000069186 0.000004911 -0.000022095 -0.000012362 -0.000015571 0.000006987 -0.000017778 0.000011108 -0.000022369 -0.000007629 -0.000002758 0.000001249 -0.000021399 0.000008810 0.000005775 -0.000005931 0.000011457 -0.000010236 0.000001310 -0.000006207 0.000006398 0.000004807 -0.000020509 0.000016693 0.000005312 -0.000001283 -0.000003007 -0.000000333 0.000015293 0.000008803 -0.000004174 0.000004648 0.000016405 -0.000078851 -0.000040824 -0.000033839 0.000004874 0.000000921 0.000003538 0.000000392 0.000010542 0.000006203 0.000081107 0.000068933 0.000003924 -0.000025787 -0.000057528 -0.000003221 -0.000007032 0.000008414 -0.000001075 0.000005678 0.000009536 -0.000009510 0.000007867 0.000003800 -0.000000217 0.000009004 -0.000011589 0.000009541 0.000009855 -0.000008066 -0.000013880 -0.000003261 0.000024913 0.000002598 -0.000010390 0.000001298 -0.000001092 -0.000012276 0.000026635 -0.000001042 -0.000010332 -0.000001336 -0.000005337 0.000034028 -0.000095132 0.000010994 -0.000001792 -0.000010076 0.000009222 -0.000003007 -0.000001933 -0.000009834 -0.000032542 0.000083118 -0.000004091 0.000095132 0.000022852 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 6 -871.769410219 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT8652.100S 2026-02-27T19:32:20.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 17 20 23 26 27 30 31 32 33 35 37 40 C C C C C C C C C C C O C C C C C C C F -0.164463 -0.071602 0.403387 0.403002 0.035630 -0.304824 -0.318367 0.277346 0.267357 0.275934 0.400452 -0.424699 0.398375 -0.166198 0.011837 0.006704 -0.046971 -0.048811 0.286544 -0.220635 1.00000 -10.36844 -10.35863 -10.35761 -10.35585 -10.35307 -10.35299 -10.34065 -10.33807 -10.33611 -10.31819 -10.31681 -10.31611 -10.31579 -10.31507 -10.31493 -1.32023 -1.15139 -1.07209 -1.02454 -0.96921 -0.88608 -0.87152 -0.85708 -0.83925 -0.82475 -0.81035 -0.79782 -0.79649 -0.75502 -0.72399 -0.69199 -0.66037 -0.65501 -0.65233 -0.64375 -0.61610 -0.60919 -0.60078 -0.59870 -0.58364 -0.57955 -0.57130 -0.56861 -0.56610 -0.54757 -0.54142 -0.53006 -0.52130 -0.52018 -0.51663 -0.50453 -0.49590 -0.47745 -0.47139 -0.46685 -0.45410 -0.44512 -0.44346 -0.43968 -0.43524 -0.43175 -0.42300 -0.40830 -0.36511 -0.36120 -0.34922 -0.32685 -0.07872 0.04339 0.05205 0.05446 0.11702 0.13268 0.13939 0.14917 0.15401 0.15950 0.16005 0.17048 0.17508 0.18104 0.18117 0.18632 0.18735 0.19241 0.19621 0.20157 0.20413 0.20584 0.21876 0.22215 0.23002 0.23856 0.24000 0.24040 0.24437 0.24879 0.26410 0.26747 0.28225 0.29498 0.30024 0.31004 0.32307 0.32547 0.34644 0.35564 0.37278 0.37442 0.38576 0.39910 0.40174 0.41421 0.42555 0.45292 0.47144 0.47792 0.48065 0.48425 0.48820 0.49522 0.51297 0.52506 0.53043 0.53569 0.53817 0.54161 0.54480 0.55106 0.55809 0.56415 0.57884 0.58236 0.59932 0.60222 0.60650 0.61177 0.61948 0.62794 0.63210 0.64984 0.65604 0.66010 0.66468 0.67240 0.68044 0.68904 0.69252 0.69625 0.69822 0.70329 0.70916 0.71272 0.71694 0.72365 0.72675 0.72861 0.73304 0.73543 0.74198 0.74335 0.74681 0.75162 0.75376 0.75659 0.76284 0.76645 0.77239 0.77908 0.78463 0.79135 0.79333 0.80351 0.80773 0.80956 0.81605 0.82828 0.83744 0.84233 0.85149 0.85383 0.89402 0.89869 0.90899 0.91438 0.94429 0.94570 0.96422 0.98261 0.99854 1.01590 1.04775 1.06190 1.07712 1.09693 1.10202 1.13915 1.15265 1.15914 1.18632 1.19257 1.21317 1.21722 1.24757 1.26854 1.27240 1.27888 1.31090 1.31602 1.32341 1.32604 1.32955 1.34023 1.35825 1.36648 1.38203 1.39209 1.42653 1.45906 1.49315 1.50747 1.51541 1.53532 1.54941 1.55882 1.56188 1.57058 1.57894 1.58508 1.59477 1.60138 1.61633 1.62792 1.63573 1.63861 1.64868 1.66251 1.66470 1.68620 1.69351 1.69956 1.70651 1.71649 1.73954 1.74707 1.75243 1.75896 1.76932 1.77481 1.79077 1.79595 1.80483 1.80763 1.81680 1.82162 1.82548 1.82649 1.83378 1.84590 1.86088 1.86474 1.87515 1.88490 1.89452 1.90547 1.91018 1.91474 1.93259 1.94199 1.95145 1.95818 1.96796 1.97656 1.98681 1.99369 2.00563 2.01124 2.02224 2.03338 2.03701 2.05290 2.05950 2.07546 2.07978 2.09294 2.11053 2.11233 2.12217 2.12300 2.13395 2.14196 2.15948 2.16197 2.16874 2.18550 2.19481 2.21094 2.24357 2.24788 2.25936 2.26594 2.28823 2.30562 2.31451 2.33337 2.33607 2.34328 2.35665 2.36338 2.37099 2.38725 2.39148 2.40872 2.41359 2.42490 2.43408 2.43767 2.44915 2.46720 2.47222 2.50037 2.51416 2.54111 2.54954 2.55308 2.56603 2.58124 2.60453 2.61302 2.64877 2.68356 2.70238 2.70836 2.71023 2.71940 2.75286 2.75750 2.79788 2.80678 2.82327 2.82656 2.85512 2.87357 2.89521 2.91687 2.92753 2.93247 2.94717 2.94980 2.95370 2.96252 2.96746 2.98056 2.99963 3.02605 3.03974 3.05660 3.06653 3.10973 3.11492 3.14256 3.16007 3.16081 3.18982 3.20778 3.21722 3.24279 3.26747 3.34243 3.40367 3.44056 3.59362 3.60965 3.65656 3.97723 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 C C C H H C H H C H H 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 -0.164879 -0.073201 0.117444 0.138976 0.146649 0.117371 0.146305 0.139268 -0.109105 0.072255 0.072322 -0.304523 -0.319228 0.075145 0.101955 0.100799 0.124963 0.073021 0.070266 0.132039 0.070020 0.074894 0.331224 0.037735 0.031987 -0.424758 0.305311 0.029935 0.063218 -0.166154 -0.023457 -0.030101 -0.093369 0.035273 -0.095932 0.036839 0.286519 0.046389 0.047091 -0.220511 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 17 20 23 26 27 30 31 32 33 35 37 40 C C C C C C C C C C C O C C C C C C C F -0.164879 -0.073201 0.403070 0.402943 0.035473 -0.304523 -0.319228 0.277899 0.268251 0.276953 0.400946 -0.424758 0.398464 -0.166154 0.011816 0.006738 -0.046979 -0.048840 0.286519 -0.220511 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 176.352 -3.928 221.358 -22.448 -22.276 212.221 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4377 1.9399 -2.3032 4.5701 -101.2601 -119.0389 -90.2484 9.1729 -12.3655 -6.8432 2.2557 -15.5231 13.2674 9.1729 -12.3655 -6.8432 147.4993 1137.9334 -190.6476 54.9642 293.8060 -44.4642 30.4706 274.9521 -88.7827 30.1902 -1876.7084 -15354.7436 -2309.8954 -1735.5695 806.8784 -1756.8241 2517.2366 691.4446 1979.0064 -2429.5542 -658.6989 -2366.6002 633.5303 49.4153 -400.3309 0 -871.7694102 8.257E-9 2.697E-6 1.6770511,-11.5410248,9.8639737,6.8198318,-9.19342,-5.0877499 C01 [X(C18H20F1O1)] 2.1653166 5.8852278 -1.9604851 0.|0.|0.|0.|0.|0. 0.000003796 -0.000000781 0.000001628 0.000001909 -0.000000107 0.000001865 0.000000815 0.000000285 0.000002161 -0.000001321 0.000000447 0.000000443 -0.000000111 0.000001197 0.000004651 0.000005306 -0.000001219 0.000001427 0.000006821 -0.000001212 0.000003394 0.000006233 -0.000001986 -0.000000736 0.000005329 -0.000001276 0.000001255 0.000003822 -0.000000771 0.000001460 0.000007671 -0.000002084 0.000000775 0.000000389 0.000000380 0.000001648 -0.000001577 0.000000395 -0.000000131 -0.000000453 -0.000000390 -0.000002097 0.000001425 -0.000001295 -0.000003637 -0.000002402 -0.000000041 -0.000003104 0.000001740 -0.000000119 0.000001679 0.000001977 0.000000390 0.000004046 0.000003805 -0.000001056 0.000000320 -0.000002732 0.000001391 0.000002363 -0.000004788 0.000001806 0.000001581 -0.000002917 0.000002019 0.000004777 -0.000003132 0.000000545 -0.000001529 -0.000003522 0.000001150 0.000000441 -0.000005511 0.000000998 -0.000002632 -0.000001266 -0.000000558 -0.000003791 -0.000002301 -0.000000515 -0.000004994 -0.000004814 -0.000000003 -0.000005871 -0.000000942 -0.000001443 -0.000007077 -0.000001814 -0.000000093 -0.000002597 0.000000862 -0.000000368 -0.000000481 -0.000003962 0.000000571 -0.000002518 0.000001390 0.000000002 0.000001698 0.000002534 -0.000000875 -0.000000508 -0.000003454 0.000000920 -0.000000368 -0.000006069 0.000000797 -0.000004132 -0.000000793 0.000000666 0.000001717 0.000003456 -0.000000204 0.000003369 -0.000005119 0.000001451 -0.000000277 -0.000000282 0.000000985 0.000003783 251.19040319999993 AuxInfo=1/0/N:1;2;3;6;9;12;13;14;17;20;23;27;30;31;32;33;35;37;40;26;4;5;7;8;10;11;15;16;18;19;21;22;24;25;28;29;34;36;38;39/rA:40nC0C0C0H0H0C0H0H0C0H0H0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6155,2.0208,-2.3463;1.2592,.4053,-1.0725;1.8051,1.7707,-.8553;1.24,2.3867,-.1349;2.8485,1.7277,-.4897;1.1235,.5915,-2.5415;1.7956,-.0921,-3.0937;.1063,.4291,-2.9379;1.7839,3.0641,-3.1437;2.1493,4.0166,-2.7529;1.5599,2.9978,-4.2107;.8746,-.6196,-.1965;-.2246,-1.6199,.9479;-.7007,-.3425,.2104;-1.4098,-.4615,-.6177;-.8651,.5658,.804;.4412,-2.0851,-.3785;1.2587,-2.8133,-.2887;-.2297,-2.315,-1.216;1.0915,-.8778,1.3055;1.0088,-.0179,1.9835;1.9625,-1.5055,1.5369;-1.0737,-2.448,1.862;-.4693,-3.2996,2.2286;-1.3773,-1.8506,2.7432;-2.1951,-2.8813,1.1398;-2.9966,-3.8119,1.8218;-3.2653,-3.4388,2.8278;-3.9296,-3.8862,1.2421;-2.355,-5.1803,1.9368;-1.5711,-5.6789,.8899;-2.55,-5.9745,3.0699;-.9957,-6.9447,.9653;-1.402,-5.0592,.0064;-1.9897,-7.2486,3.1595;-3.1481,-5.5958,3.9028;-1.2189,-7.7132,2.1021;-.3802,-7.3417,.1564;-2.1363,-7.8763,4.0399;-.6703,-8.9311,2.1814; Gaussian 16 GINC-EXP-1-14 TVU3 Template file 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 0 251.19040319999993 AuxInfo=1/0/N:1;2;3;6;9;12;13;14;17;20;23;27;30;31;32;33;35;37;40;26;4;5;7;8;10;11;15;16;18;19;21;22;24;25;28;29;34;36;38;39/rA:40nC0C0C0H0H0C0H0H0C0H0H0C0C0C0H0H0C0H0H0C0H0H0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6155,2.0208,-2.3463;1.2592,.4053,-1.0725;1.8051,1.7707,-.8553;1.24,2.3867,-.1349;2.8485,1.7277,-.4897;1.1235,.5915,-2.5415;1.7956,-.0921,-3.0937;.1063,.4291,-2.9379;1.7839,3.0641,-3.1437;2.1493,4.0166,-2.7529;1.5599,2.9978,-4.2107;.8746,-.6196,-.1965;-.2246,-1.6199,.9479;-.7007,-.3425,.2104;-1.4098,-.4615,-.6177;-.8651,.5658,.804;.4412,-2.0851,-.3785;1.2587,-2.8133,-.2887;-.2297,-2.315,-1.216;1.0915,-.8778,1.3055;1.0088,-.0179,1.9835;1.9625,-1.5055,1.5369;-1.0737,-2.448,1.862;-.4693,-3.2996,2.2286;-1.3773,-1.8506,2.7432;-2.1951,-2.8813,1.1398;-2.9966,-3.8119,1.8218;-3.2653,-3.4388,2.8278;-3.9296,-3.8862,1.2421;-2.355,-5.1803,1.9368;-1.5711,-5.6789,.8899;-2.55,-5.9745,3.0699;-.9957,-6.9447,.9653;-1.402,-5.0592,.0064;-1.9897,-7.2486,3.1595;-3.1481,-5.5958,3.9028;-1.2189,-7.7132,2.1021;-.3802,-7.3417,.1564;-2.1363,-7.8763,4.0399;-.6703,-8.9311,2.1814; Template file Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 1 2 2 2 3 3 6 6 9 9 12 12 12 13 13 13 13 14 14 17 17 20 20 23 23 23 26 27 27 27 30 30 31 31 32 32 33 33 35 35 37 3 6 9 3 6 12 4 5 7 8 10 11 14 17 20 14 17 20 23 15 16 18 19 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 37 39 40 1.5237 1.5242 1.3239 1.4865 1.487 1.402 1.1035 1.1064 1.1063 1.1037 1.0924 1.0924 1.6504 1.5391 1.5394 1.5499 1.5553 1.5526 1.4974 1.0967 1.0975 1.0985 1.0974 1.0982 1.0983 1.1068 1.1071 1.4024 1.4049 1.1061 1.1009 1.5156 1.3997 1.3974 1.3925 1.0923 1.3947 1.0931 1.3902 1.0913 1.3886 1.0912 1.3381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 3 3 6 1 1 1 2 2 4 1 1 1 2 2 7 1 1 10 2 2 2 14 14 17 14 14 14 17 17 20 12 12 12 13 13 15 12 12 12 13 13 18 12 12 12 13 13 21 13 13 13 24 24 25 23 26 26 26 28 28 29 27 27 31 30 30 33 30 30 35 31 31 37 32 32 37 33 33 35 1 1 1 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 27 27 27 27 27 27 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 37 37 37 6 9 9 6 12 12 2 4 5 4 5 5 2 7 8 7 8 8 10 11 11 14 17 20 17 20 20 17 20 23 20 23 23 13 15 16 15 16 16 13 18 19 18 19 19 13 21 22 21 22 22 24 25 26 25 26 26 27 28 29 30 29 30 30 31 32 32 33 34 34 35 36 36 37 38 38 37 39 39 35 40 40 90.6643 134.6571 134.6661 93.6038 132.9118 133.1423 87.8242 118.9115 116.5555 114.8365 111.0312 106.799 87.7914 116.5679 118.7843 111.114 114.8617 106.8434 120.9473 120.9555 118.0972 107.0478 134.378 133.9208 85.4229 85.5328 89.7309 88.4087 88.6296 124.8903 88.6565 126.7199 127.1849 71.6846 114.3797 114.5311 117.9398 118.0863 113.6617 74.6238 114.3276 117.5056 116.5635 116.8583 112.2422 74.6947 117.4111 114.4039 116.9159 116.592 112.1579 108.5457 110.0633 108.0562 107.5318 111.6814 110.9393 114.2595 110.8968 105.8178 113.1646 107.2052 109.7764 109.7409 120.1257 121.0371 118.8281 120.9781 119.3143 119.7047 121.0127 119.8209 119.1663 118.7137 121.5797 119.7065 118.6686 121.5547 119.774 121.7947 119.0627 119.1418 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 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 6 6 6 9 9 9 3 3 3 9 9 9 3 3 6 6 6 6 6 12 12 12 3 3 3 12 12 12 3 3 3 6 6 6 2 2 2 17 17 17 20 20 20 2 2 2 14 14 14 20 20 20 2 2 2 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 14 14 14 20 20 20 23 23 23 14 14 14 17 17 17 23 23 23 14 14 14 17 17 17 20 20 20 13 24 25 23 23 23 26 26 28 28 29 29 27 27 32 32 27 27 31 31 30 30 34 34 30 30 36 36 31 31 38 38 32 32 39 39 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 2 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 23 23 23 26 26 26 27 27 27 27 27 27 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 3 3 3 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 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 27 27 27 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 37 37 37 37 2 4 5 2 4 5 2 7 8 2 7 8 10 11 10 11 1 4 5 1 4 5 1 7 8 1 7 8 14 17 20 14 17 20 13 15 16 13 15 16 13 15 16 13 18 19 13 18 19 13 18 19 13 21 22 13 21 22 13 21 22 12 15 16 12 15 16 12 15 16 12 18 19 12 18 19 12 18 19 12 21 22 12 21 22 12 21 22 24 25 26 24 25 26 24 25 26 27 27 27 28 29 30 31 32 31 32 31 32 33 34 33 34 35 36 35 36 37 38 37 38 37 39 37 39 35 40 35 40 33 40 33 40 -2.5484 -119.8836 109.9404 176.2576 58.9224 -71.2535 2.5476 -110.0196 119.862 -176.2582 71.1746 -58.9439 0.7975 -179.0991 179.1187 -0.7779 2.6172 123.6501 -115.0742 -171.133 -50.1001 71.1756 -2.6165 115.0878 -123.4951 171.1101 -71.1856 50.2315 86.7859 -172.6535 -13.7122 -84.6508 15.9098 174.8512 -179.642 67.2885 -66.4346 45.1781 -67.8915 158.3855 -44.9095 -157.9791 68.2979 -153.5633 93.8142 -40.9146 -44.1031 -156.7256 68.5456 41.437 -71.1856 154.0857 153.3736 40.6205 -93.9539 43.9218 -68.8314 156.5942 -41.5082 -154.2614 71.1643 -44.4235 64.035 -153.0303 44.2702 152.7287 -64.3366 -179.6452 -71.1867 71.748 47.6457 157.5336 -65.7845 -41.0203 68.8675 -154.4506 -178.4732 -68.5854 68.0965 -47.4439 65.9065 -157.4449 40.9961 154.3464 -69.005 178.1261 -68.5236 68.125 179.2781 -63.284 57.9972 60.7275 178.1654 -60.5534 -61.221 56.2169 177.4981 172.2371 52.9218 -67.0267 51.9532 167.8816 -71.9155 -35.9019 145.2103 -160.3822 20.73 82.0375 -96.8503 -178.6831 1.9349 0.2291 -179.1529 178.2128 -1.9204 -0.6892 179.1776 0.2945 -179.7887 179.6741 -0.4091 0.6094 -179.9926 -179.2583 0.1397 -0.3795 179.9393 179.702 0.0208 -0.0663 179.6147 -179.4753 0.2057 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00052 0.00076 0.00098 0.00219 0.00497 0.00594 0.00677 0.00833 0.01149 0.01289 0.01568 0.01691 0.01814 0.01845 0.01857 0.02115 0.02306 0.02348 0.02401 0.02539 0.02601 0.02795 0.03045 0.03059 0.03075 0.03239 0.03380 0.03573 0.03606 0.03620 0.04073 0.04293 0.04369 0.04418 0.04477 0.04663 0.04683 0.04727 0.04847 0.05076 0.05402 0.05647 0.05844 0.05962 0.06313 0.07220 0.07347 0.08207 0.08442 0.09897 0.10064 0.10245 0.10431 0.10762 0.10834 0.10968 0.11563 0.12295 0.12632 0.13211 0.13811 0.14301 0.14310 0.15110 0.16433 0.17641 0.18774 0.18915 0.19048 0.19829 0.20716 0.20987 0.21563 0.22344 0.22396 0.24272 0.25288 0.26971 0.27157 0.28685 0.30608 0.30997 0.31684 0.32361 0.32624 0.32847 0.33056 0.33390 0.33441 0.33991 0.34039 0.34292 0.34850 0.34943 0.35008 0.35182 0.35371 0.35617 0.36210 0.36558 0.36612 0.36768 0.36779 0.36844 0.39230 0.40451 0.43135 0.43939 0.44463 0.46528 0.49582 0.49855 0.53759 0.67620 Angle between quadratic step and forces= 44.31 degrees. 1 2 0.00004911 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 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 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 2.87947 2.88025 2.50172 2.80910 2.81000 2.64944 2.08537 2.09080 2.09059 2.08569 2.06428 2.06425 3.11885 2.90855 2.90898 2.92896 2.93912 2.93400 2.82966 2.07248 2.07393 2.07584 2.07374 2.07521 2.07542 2.09151 2.09207 2.65016 2.65487 2.09015 2.08049 2.86414 2.64512 2.64071 2.63149 2.06412 2.63563 2.06567 2.62711 2.06217 2.62402 2.06201 2.52867 1.58239 2.35021 2.35037 1.63369 2.31975 2.32377 1.53282 2.07540 2.03428 2.00427 1.93786 1.86399 1.53225 2.03449 2.07318 1.93930 2.00472 1.86477 2.11093 2.11107 2.06118 1.86834 2.34534 2.33736 1.49091 1.49283 1.56610 1.54302 1.54688 2.17975 1.54735 2.21168 2.21979 1.25113 1.99630 1.99894 2.05844 2.06100 1.98377 1.30243 1.99539 2.05086 2.03442 2.03956 1.95900 1.30367 2.04921 1.99672 2.04057 2.03491 1.95753 1.89448 1.92097 1.88594 1.87678 1.94921 1.93626 1.99420 1.93551 1.84687 1.97509 1.87108 1.91596 1.91534 2.09659 2.11250 2.07394 2.11147 2.08243 2.08924 2.11207 2.09127 2.07984 2.07194 2.12197 2.08927 2.07116 2.12153 2.09045 2.12572 2.07804 2.07942 -0.04448 -2.09236 1.91882 3.07628 1.02839 -1.24361 0.04446 -1.92020 2.09199 -3.07629 1.24223 -1.02877 0.01392 -3.12587 3.12621 -0.01358 0.04568 2.15810 -2.00842 -2.98683 -0.87441 1.24225 -0.04567 2.00866 -2.15540 2.98643 -1.24242 0.87671 1.51470 -3.01337 -0.23932 -1.47743 0.27768 3.05173 -3.13534 1.17441 -1.15950 0.78851 -1.18493 2.76435 -0.78382 -2.75725 1.19202 -2.68018 1.63737 -0.71409 -0.76974 -2.73538 1.19635 0.72321 -1.24242 2.68930 2.67687 0.70896 -1.63980 0.76658 -1.20134 2.73309 -0.72445 -2.69237 1.24205 -0.77534 1.11762 -2.67088 0.77266 2.66562 -1.12289 -3.13540 -1.24244 1.25224 0.83158 2.74948 -1.14816 -0.71594 1.20196 -2.69567 -3.11495 -1.19704 1.18851 -0.82805 1.15028 -2.74793 0.71552 2.69385 -1.20436 3.10889 -1.19596 1.18901 3.12899 -1.10451 1.01224 1.05989 3.10957 -1.05686 -1.06851 0.98117 3.09793 3.00610 0.92366 -1.16984 0.90675 2.93009 -1.25516 -0.62661 2.53440 -2.79920 0.36181 1.43182 -1.69036 -3.11861 0.03377 0.00400 -3.12681 3.11040 -0.03352 -0.01203 3.12724 0.00514 -3.13790 3.13590 -0.00714 0.01064 -3.14146 -3.12865 0.00244 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0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -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 2.87947 2.88026 2.50172 2.80910 2.81000 2.64945 2.08537 2.09080 2.09059 2.08569 2.06428 2.06425 3.11884 2.90856 2.90898 2.92896 2.93912 2.93400 2.82966 2.07248 2.07393 2.07584 2.07374 2.07521 2.07542 2.09151 2.09207 2.65016 2.65487 2.09015 2.08049 2.86414 2.64512 2.64071 2.63149 2.06412 2.63563 2.06567 2.62711 2.06217 2.62402 2.06201 2.52867 1.58239 2.35021 2.35037 1.63369 2.31975 2.32377 1.53282 2.07539 2.03429 2.00426 1.93787 1.86399 1.53225 2.03451 2.07317 1.93932 2.00470 1.86477 2.11093 2.11107 2.06118 1.86835 2.34534 2.33735 1.49091 1.49283 1.56610 1.54302 1.54688 2.17975 1.54735 2.21168 2.21979 1.25113 1.99630 1.99894 2.05844 2.06099 1.98377 1.30243 1.99539 2.05086 2.03442 2.03956 1.95900 1.30367 2.04921 1.99673 2.04057 2.03491 1.95753 1.89448 1.92097 1.88594 1.87678 1.94921 1.93626 1.99420 1.93551 1.84687 1.97510 1.87108 1.91596 1.91534 2.09659 2.11250 2.07394 2.11147 2.08243 2.08924 2.11207 2.09127 2.07984 2.07194 2.12197 2.08927 2.07116 2.12153 2.09045 2.12572 2.07804 2.07942 -0.04445 -2.09232 1.91887 3.07632 1.02845 -1.24355 0.04444 -1.92025 2.09194 -3.07633 1.24217 -1.02883 0.01391 -3.12588 3.12622 -0.01357 0.04565 2.15806 -2.00847 -2.98688 -0.87447 1.24219 -0.04564 2.00871 -2.15535 2.98648 -1.24236 0.87676 1.51471 -3.01334 -0.23933 -1.47744 0.27769 3.05171 -3.13534 1.17440 -1.15950 0.78851 -1.18493 2.76435 -0.78382 -2.75726 1.19202 -2.68021 1.63734 -0.71412 -0.76974 -2.73538 1.19635 0.72321 -1.24242 2.68930 2.67690 0.70899 -1.63978 0.76658 -1.20133 2.73309 -0.72445 -2.69237 1.24205 -0.77534 1.11762 -2.67088 0.77266 2.66562 -1.12289 -3.13540 -1.24244 1.25224 0.83157 2.74948 -1.14816 -0.71594 1.20196 -2.69567 -3.11494 -1.19704 1.18851 -0.82805 1.15029 -2.74793 0.71552 2.69385 -1.20436 3.10889 -1.19596 1.18900 3.12901 -1.10450 1.01226 1.05991 3.10959 -1.05684 -1.06849 0.98119 3.09794 3.00611 0.92367 -1.16983 0.90676 2.93010 -1.25515 -0.62663 2.53438 -2.79922 0.36179 1.43181 -1.69038 -3.11861 0.03377 0.00400 -3.12681 3.11040 -0.03352 -0.01203 3.12724 0.00514 -3.13790 3.13590 -0.00714 0.01064 -3.14146 -3.12865 0.00244 -0.00662 3.14053 3.13639 0.00036 -0.00116 3.13487 -3.13243 0.00359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000352 0.000049 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -1.822594e-11 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 1 1 1 2 2 2 3 3 6 6 9 9 12 12 12 13 13 13 13 14 14 17 17 20 20 23 23 23 26 27 27 27 30 30 31 31 32 32 33 33 35 35 37 3 6 9 3 6 12 4 5 7 8 10 11 14 17 20 14 17 20 23 15 16 18 19 21 22 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 37 39 40 1.5237 1.5242 1.3239 1.4865 1.487 1.402 1.1035 1.1064 1.1063 1.1037 1.0924 1.0924 1.6504 1.5391 1.5394 1.5499 1.5553 1.5526 1.4974 1.0967 1.0975 1.0985 1.0974 1.0982 1.0983 1.1068 1.1071 1.4024 1.4049 1.1061 1.1009 1.5156 1.3997 1.3974 1.3925 1.0923 1.3947 1.0931 1.3902 1.0913 1.3886 1.0912 1.3381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 3 3 6 1 1 1 2 2 4 1 1 1 2 2 7 1 1 10 2 2 2 14 14 17 14 14 14 17 17 20 12 12 12 13 13 15 12 12 12 13 13 18 12 12 12 13 13 21 13 13 13 24 24 25 23 26 26 26 28 28 29 27 27 31 30 30 33 30 30 35 31 31 37 32 32 37 33 33 35 1 1 1 2 2 2 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 20 20 20 20 20 20 23 23 23 23 23 23 26 27 27 27 27 27 27 30 30 30 31 31 31 32 32 32 33 33 33 35 35 35 37 37 37 6 9 9 6 12 12 2 4 5 4 5 5 2 7 8 7 8 8 10 11 11 14 17 20 17 20 20 17 20 23 20 23 23 13 15 16 15 16 16 13 18 19 18 19 19 13 21 22 21 22 22 24 25 26 25 26 26 27 28 29 30 29 30 30 31 32 32 33 34 34 35 36 36 37 38 38 37 39 39 35 40 40 90.6643 134.6571 134.6661 93.6038 132.9118 133.1423 87.8242 118.9115 116.5555 114.8365 111.0312 106.799 87.7914 116.5679 118.7843 111.114 114.8617 106.8434 120.9473 120.9555 118.0972 107.0478 134.378 133.9208 85.4229 85.5328 89.7309 88.4087 88.6296 124.8903 88.6565 126.7199 127.1849 71.6846 114.3797 114.5311 117.9398 118.0863 113.6617 74.6238 114.3276 117.5056 116.5635 116.8583 112.2422 74.6947 117.4111 114.4039 116.9159 116.592 112.1579 108.5457 110.0633 108.0562 107.5318 111.6814 110.9393 114.2595 110.8968 105.8178 113.1646 107.2052 109.7764 109.7409 120.1257 121.0371 118.8281 120.9781 119.3143 119.7047 121.0127 119.8209 119.1663 118.7137 121.5797 119.7065 118.6686 121.5547 119.774 121.7947 119.0627 119.1418 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 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 6 6 6 9 9 9 3 3 3 9 9 9 3 3 6 6 6 6 6 12 12 12 3 3 3 12 12 12 3 3 3 6 6 6 2 2 2 17 17 17 20 20 20 2 2 2 14 14 14 20 20 20 2 2 2 14 14 14 17 17 17 17 17 17 20 20 20 23 23 23 14 14 14 20 20 20 23 23 23 14 14 14 17 17 17 23 23 23 14 14 14 17 17 17 20 20 20 13 24 25 23 23 23 26 26 28 28 29 29 27 27 32 32 27 27 31 31 30 30 34 34 30 30 36 36 31 31 38 38 32 32 39 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 2 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 23 23 23 26 26 26 27 27 27 27 27 27 30 30 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 3 3 3 3 3 3 6 6 6 6 6 6 9 9 9 9 3 3 3 3 3 3 6 6 6 6 6 6 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 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 27 27 27 30 30 30 30 30 30 31 31 31 31 32 32 32 32 33 33 33 33 35 35 35 35 37 37 37 37 37 37 37 2 4 5 2 4 5 2 7 8 2 7 8 10 11 10 11 1 4 5 1 4 5 1 7 8 1 7 8 14 17 20 14 17 20 13 15 16 13 15 16 13 15 16 13 18 19 13 18 19 13 18 19 13 21 22 13 21 22 13 21 22 12 15 16 12 15 16 12 15 16 12 18 19 12 18 19 12 18 19 12 21 22 12 21 22 12 21 22 24 25 26 24 25 26 24 25 26 27 27 27 28 29 30 31 32 31 32 31 32 33 34 33 34 35 36 35 36 37 38 37 38 37 39 37 39 35 40 35 40 33 40 33 -2.5484 -119.8836 109.9404 176.2576 58.9224 -71.2535 2.5476 -110.0196 119.862 -176.2582 71.1746 -58.9439 0.7975 -179.0991 179.1187 -0.7779 2.6172 123.6501 -115.0742 -171.133 -50.1001 71.1756 -2.6165 115.0878 -123.4951 171.1101 -71.1856 50.2315 86.7859 -172.6535 -13.7122 -84.6508 15.9098 174.8512 -179.642 67.2885 -66.4346 45.1781 -67.8915 158.3855 -44.9095 -157.9791 68.2979 -153.5633 93.8142 -40.9146 -44.1031 -156.7256 68.5456 41.437 -71.1856 154.0857 153.3736 40.6205 -93.9539 43.9218 -68.8314 156.5942 -41.5082 -154.2614 71.1643 -44.4235 64.035 -153.0303 44.2702 152.7287 -64.3366 -179.6452 -71.1867 71.748 47.6457 157.5336 -65.7845 -41.0203 68.8675 -154.4506 -178.4732 -68.5854 68.0965 -47.4439 65.9065 -157.4449 40.9961 154.3464 -69.005 178.1261 -68.5236 68.125 179.2781 -63.284 57.9972 60.7275 178.1654 -60.5534 -61.221 56.2169 177.4981 172.2371 52.9218 -67.0267 51.9532 167.8816 -71.9155 -35.9019 145.2103 -160.3822 20.73 82.0375 -96.8503 -178.6831 1.9349 0.2291 -179.1529 178.2128 -1.9204 -0.6892 179.1776 0.2945 -179.7887 179.6741 -0.4091 0.6094 -179.9926 -179.2583 0.1397 -0.3795 179.9393 179.702 0.0208 -0.0663 179.6147 -179.4753 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 40 40 40 1.00e+00 60 F 0.000000 2.087950 0.000000 1.523748 1.486514 0.000000 2.272765 2.192156 1.103530 0.000000 2.247963 2.148101 1.106405 1.774165 0.000000 1.524165 1.486990 2.167658 3.004714 2.911454 0.000000 2.248394 2.149465 2.912156 3.899687 3.346746 1.106295 0.000000 2.271839 2.193011 3.003896 3.601992 3.898671 1.103698 1.774720 0.000000 1.323854 3.410930 2.628698 3.131680 3.156429 2.629173 3.156652 3.130525 0.000000 2.105519 4.081338 2.960276 3.215170 3.293957 3.581598 4.137899 4.132546 1.092370 0.000000 2.105589 4.081650 3.581190 4.133786 4.137615 2.960873 3.294056 3.214223 1.092353 1.873627 0.000000 3.484609 1.402026 2.648292 3.029019 3.080877 2.651045 3.085492 3.034024 4.804412 5.445536 5.446935 0.000000 5.243368 3.222587 4.343698 4.401184 4.766227 4.345568 4.769662 4.405363 6.535684 7.148504 7.149748 1.875760 0.000000 4.181788 2.458928 3.446869 3.366645 4.168087 3.431249 4.148651 3.340430 5.387807 5.992117 5.984517 1.650424 1.549937 0.000000 4.278138 2.842817 3.921108 3.920029 4.789787 3.350749 4.067120 2.911161 5.386091 6.105643 5.804748 2.328296 2.279903 1.096708 0.000000 4.265520 2.838895 3.366717 2.937377 4.100494 3.891974 4.764826 3.868300 5.370488 5.800440 6.077973 2.330753 2.282202 1.097476 1.836662 0.000000 4.702170 2.711655 4.117717 4.549173 4.510568 3.508395 3.630276 3.603320 5.997012 6.766560 6.463258 1.539140 1.555315 2.165046 2.473799 3.183108 0.000000 5.265898 3.312651 4.651131 5.202334 4.815419 4.084866 3.944712 4.342696 6.555201 7.315210 7.017223 2.229043 2.270181 3.192699 3.572179 4.138012 1.098488 0.000000 4.845782 3.104377 4.578614 5.043260 5.132815 3.469289 3.545263 3.256949 6.058498 6.936139 6.355832 2.265673 2.272755 2.479288 2.277272 3.575304 1.097374 1.823044 0.000000 4.691779 2.707304 3.491878 3.571291 3.619197 4.118225 4.523917 4.548073 5.984450 6.445533 6.757861 1.539367 1.552604 2.167437 3.182557 2.482706 2.171716 2.513096 3.188829 0.000000 4.824071 3.095277 3.448437 3.212952 3.542305 4.567299 5.138256 5.023355 6.032168 6.325413 6.911299 2.265409 2.271600 2.484301 3.579511 2.289880 3.189764 3.611047 4.128777 1.098154 0.000000 5.256855 3.309773 4.059655 4.297232 3.917311 4.662050 4.844295 5.216453 6.543753 6.995018 7.312760 2.229990 2.267895 3.194493 4.135797 3.580894 2.513768 2.353398 3.610957 1.098264 1.822604 0.000000 6.701619 4.711106 5.785199 5.719672 6.192740 5.784198 6.192035 5.719120 7.975295 8.571744 8.571431 3.372839 1.497390 2.701773 3.194991 3.200924 2.728757 3.193629 3.194302 2.731847 3.202657 3.195711 0.000000 7.320060 5.254630 6.355442 6.390764 6.608369 6.358609 6.613947 6.397403 8.627576 9.230309 9.232518 3.856110 2.126354 3.587590 4.128069 4.138570 3.016743 3.091861 3.590507 3.025412 3.607576 3.100180 1.106782 0.000000 7.060370 5.157527 6.015932 5.752287 6.411988 6.336158 6.872347 6.298674 8.294790 8.778859 8.971714 3.902353 2.145969 3.024452 3.636876 3.140460 3.620358 4.131379 4.148218 3.017994 3.103203 3.567750 1.107075 1.785716 0.000000 7.120690 5.256198 6.451607 6.416867 7.023914 6.051888 6.451908 5.734304 8.338350 9.033647 8.791531 4.040267 2.347482 3.089032 3.092091 3.710049 3.144624 3.738165 3.119739 3.852616 4.379026 4.397254 1.402405 2.082926 2.074141 0.000000 8.524445 6.653852 7.835158 7.758897 8.378281 7.443420 7.807975 7.090070 9.735988 10.425622 10.174742 5.408403 3.640429 4.461442 4.437899 4.974377 4.431859 4.853809 4.373174 5.058441 5.519452 5.476632 2.357857 2.610546 2.705140 1.404896 0.000000 8.966690 7.103538 8.149453 7.937990 8.664684 8.020895 8.478020 7.718253 10.170592 10.772399 10.688914 5.850884 4.011006 4.797364 4.917224 5.088648 5.084324 5.529062 5.179727 5.277996 5.539284 5.721350 2.591822 2.862798 2.468584 2.074996 1.106059 0.000000 8.861079 7.120267 8.323921 8.244423 8.969837 7.739528 8.122365 7.237619 10.009339 10.740917 10.356531 5.985068 4.353153 4.903870 4.640844 5.422576 4.997400 5.514849 4.711723 5.853694 6.316790 6.361741 3.257133 3.645641 3.593209 2.007243 1.100947 1.776468 0.000000 9.271801 7.301850 8.568503 8.629905 8.982450 8.091312 8.271825 7.828520 10.531484 11.263395 10.954422 5.981759 4.265312 5.396383 5.448509 6.043275 4.770656 4.859510 4.760979 5.548681 6.161804 5.683746 3.018753 2.679157 3.562685 2.438468 1.515638 2.157530 2.153245 0.000000 8.939381 6.991303 8.363079 8.602665 8.734582 7.638912 7.642983 7.400827 10.196338 11.005101 10.540550 5.723473 4.276868 5.449374 5.433234 6.285081 4.309613 4.196244 4.189221 5.505632 6.316536 5.506541 3.410442 2.943980 4.257691 2.877171 2.527047 3.412252 2.983319 1.399736 0.000000 10.517258 8.507144 9.714080 9.723422 10.056764 9.385936 9.564357 9.173642 11.793576 12.482398 12.263811 7.146516 5.373371 6.581483 6.729968 7.123897 5.997152 5.981660 6.094648 6.507665 7.023323 6.533387 4.009389 3.491739 4.299816 3.663251 2.536515 2.645726 3.099201 1.397405 2.407966 0.000000 9.907870 7.953593 9.333719 9.658379 9.597150 8.578076 8.439474 8.415564 11.170789 11.994388 11.496744 6.697412 5.380383 6.651742 6.686537 7.513427 5.242683 4.870687 5.174843 6.424890 7.282568 6.217951 4.585953 3.893585 5.408931 4.240302 3.814636 4.572854 4.247200 2.430002 1.392526 2.790459 0.000000 8.047809 6.173045 7.594484 7.901995 8.023369 6.693323 6.671368 6.408187 9.276919 10.128900 9.564083 4.993437 3.755185 4.772873 4.639897 5.706613 3.519995 3.494363 3.224775 5.038736 5.927528 5.127470 3.220157 2.983985 4.217315 2.580054 2.719215 3.749342 3.048232 2.156261 1.092286 3.397185 2.153987 0.000000 11.368087 9.329885 10.576730 10.682823 10.830415 10.181393 10.229647 10.025849 12.661824 13.378755 13.111352 7.963074 6.299896 7.619194 7.789004 8.238848 6.714721 6.489544 6.825144 7.315551 7.915620 7.157920 5.056541 4.332736 5.448509 4.816075 3.822790 4.031284 4.329549 2.430289 2.791139 1.394714 2.427953 3.883400 0.000000 10.943390 8.954990 10.071781 9.963924 10.434929 9.902522 10.182462 9.679168 12.205446 12.835873 12.721845 7.599329 5.752100 6.871753 7.058250 7.265101 6.598307 6.688203 6.744118 6.854188 7.216495 6.960408 4.286895 3.905350 4.301987 3.988920 2.745141 2.412891 3.257716 2.160288 3.401738 1.093104 3.883500 4.303376 2.150834 0.000000 11.071237 9.062444 10.384354 10.632845 10.601416 9.798845 9.703778 9.667123 12.356551 13.133987 12.739591 7.745002 6.280797 7.627128 7.747313 8.387622 6.370515 5.988572 6.413130 7.259051 8.012098 6.998254 5.272671 4.478544 5.899618 5.022535 4.296326 4.794189 4.767930 2.780959 2.394146 2.394065 1.390205 3.386588 1.388570 3.383460 0.000000 9.894632 8.013372 9.425302 9.866742 9.648623 8.513300 8.237362 8.378350 11.129049 11.994710 11.390401 6.847388 5.778418 7.006761 6.999833 7.948865 5.347195 4.836403 5.212911 6.728169 7.675035 6.438590 5.228682 4.543229 6.151296 4.914923 4.698826 5.540121 5.071308 3.426668 2.172909 3.881521 1.091251 2.505341 3.408501 4.974495 2.151065 0.000000 12.361752 10.307795 11.513593 11.582632 11.730376 11.209165 11.266829 11.076910 13.662518 14.350905 14.141433 8.925944 7.235839 8.572244 8.786398 9.129997 7.726769 7.476450 7.885902 8.177642 8.710631 7.978250 5.944680 5.196709 6.210146 5.776157 4.709434 4.736507 5.192677 3.426259 3.882133 2.174557 3.409153 4.974379 1.091169 2.498578 2.150250 4.295539 0.000000 12.069355 10.073664 11.396415 11.709275 11.538021 10.779774 10.584634 10.696848 13.351573 14.139977 13.716073 8.781941 7.427891 8.811871 8.950774 9.598284 7.392920 6.873859 7.450438 8.290116 9.072142 7.904844 6.503524 5.635287 7.137830 6.325327 5.634414 6.108725 6.079139 4.119074 3.613370 3.614436 2.351707 4.500831 2.351242 4.497436 1.338116 2.590508 2.591545 0.000000 1.0114727 0.1106449 0.1059930 1 -871.769410219 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 32.6130, EpsInf= 1.7657) 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 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.22D-14 1.00D-09 XBig12= 9.33D+01 3.59D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.22D-14 1.00D-09 XBig12= 6.14D+00 3.42D-01. 120 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 1.30D-01 4.23D-02. 120 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 1.21D-03 4.01D-03. 120 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 9.88D-06 2.60D-04. 120 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 5.81D-08 2.01D-05. 116 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 2.89D-10 1.38D-06. 32 vectors produced by pass 7 Test12= 2.22D-14 1.00D-09 XBig12= 1.24D-12 6.58D-08. 3 vectors produced by pass 8 Test12= 2.22D-14 1.00D-09 XBig12= 5.32D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 871 with 123 vectors. Isotropic polarizability for W= 0.000000 243.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT6095.800S 2026-02-27T19:38:47.000 -10.36844 -10.35863 -10.35761 -10.35585 -10.35307 -10.35299 -10.34065 -10.33807 -10.33611 -10.31819 -10.31681 -10.31611 -10.31579 -10.31507 -10.31493 -1.32023 -1.15139 -1.07209 -1.02454 -0.96921 -0.88608 -0.87152 -0.85708 -0.83925 -0.82475 -0.81035 -0.79782 -0.79649 -0.75502 -0.72399 -0.69199 -0.66037 -0.65501 -0.65233 -0.64375 -0.61610 -0.60919 -0.60078 -0.59870 -0.58364 -0.57955 -0.57130 -0.56861 -0.56610 -0.54757 -0.54142 -0.53006 -0.52130 -0.52018 -0.51663 -0.50453 -0.49590 -0.47745 -0.47139 -0.46685 -0.45410 -0.44512 -0.44346 -0.43968 -0.43524 -0.43175 -0.42300 -0.40830 -0.36511 -0.36120 -0.34922 -0.32685 -0.07872 0.04339 0.05205 0.05446 0.11702 0.13268 0.13939 0.14917 0.15401 0.15950 0.16005 0.17048 0.17508 0.18104 0.18117 0.18632 0.18735 0.19241 0.19621 0.20157 0.20413 0.20584 0.21876 0.22215 0.23002 0.23856 0.24000 0.24040 0.24437 0.24879 0.26410 0.26747 0.28225 0.29498 0.30024 0.31004 0.32307 0.32547 0.34644 0.35564 0.37278 0.37442 0.38576 0.39910 0.40174 0.41421 0.42555 0.45292 0.47144 0.47792 0.48065 0.48425 0.48820 0.49522 0.51297 0.52506 0.53043 0.53569 0.53817 0.54161 0.54480 0.55106 0.55809 0.56415 0.57884 0.58236 0.59932 0.60222 0.60650 0.61177 0.61948 0.62794 0.63210 0.64984 0.65604 0.66010 0.66468 0.67240 0.68044 0.68904 0.69252 0.69625 0.69822 0.70329 0.70916 0.71272 0.71694 0.72365 0.72675 0.72861 0.73304 0.73543 0.74198 0.74335 0.74681 0.75162 0.75376 0.75659 0.76284 0.76645 0.77239 0.77908 0.78463 0.79135 0.79333 0.80351 0.80773 0.80956 0.81605 0.82828 0.83744 0.84233 0.85149 0.85383 0.89402 0.89869 0.90899 0.91438 0.94429 0.94570 0.96422 0.98261 0.99854 1.01590 1.04775 1.06190 1.07712 1.09693 1.10202 1.13915 1.15265 1.15914 1.18632 1.19257 1.21317 1.21722 1.24757 1.26854 1.27240 1.27888 1.31090 1.31602 1.32341 1.32604 1.32955 1.34023 1.35825 1.36648 1.38203 1.39209 1.42653 1.45906 1.49315 1.50747 1.51541 1.53532 1.54941 1.55882 1.56188 1.57058 1.57894 1.58508 1.59477 1.60138 1.61633 1.62792 1.63573 1.63861 1.64868 1.66251 1.66470 1.68620 1.69351 1.69956 1.70651 1.71649 1.73954 1.74707 1.75243 1.75896 1.76932 1.77481 1.79077 1.79595 1.80483 1.80763 1.81680 1.82162 1.82548 1.82649 1.83378 1.84590 1.86088 1.86474 1.87515 1.88490 1.89452 1.90547 1.91018 1.91474 1.93259 1.94199 1.95145 1.95818 1.96796 1.97656 1.98681 1.99369 2.00563 2.01124 2.02224 2.03338 2.03701 2.05290 2.05950 2.07546 2.07978 2.09294 2.11053 2.11233 2.12217 2.12300 2.13395 2.14196 2.15948 2.16197 2.16874 2.18550 2.19481 2.21094 2.24357 2.24788 2.25936 2.26594 2.28823 2.30562 2.31451 2.33337 2.33607 2.34328 2.35665 2.36338 2.37099 2.38725 2.39148 2.40872 2.41359 2.42490 2.43408 2.43767 2.44915 2.46720 2.47222 2.50037 2.51416 2.54111 2.54954 2.55308 2.56603 2.58124 2.60453 2.61302 2.64877 2.68356 2.70238 2.70836 2.71023 2.71940 2.75286 2.75750 2.79788 2.80678 2.82327 2.82656 2.85512 2.87357 2.89521 2.91687 2.92753 2.93247 2.94717 2.94980 2.95370 2.96252 2.96746 2.98056 2.99963 3.02605 3.03974 3.05660 3.06653 3.10973 3.11492 3.14256 3.16007 3.16081 3.18982 3.20778 3.21722 3.24279 3.26747 3.34243 3.40367 3.44056 3.59362 3.60965 3.65656 3.97723 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 C C C H H C H H C H H 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 -0.164879 -0.073201 0.117444 0.138976 0.146649 0.117371 0.146305 0.139268 -0.109104 0.072255 0.072322 -0.304524 -0.319228 0.075145 0.101955 0.100799 0.124963 0.073021 0.070267 0.132039 0.070020 0.074894 0.331224 0.037735 0.031987 -0.424758 0.305311 0.029935 0.063218 -0.166154 -0.023457 -0.030101 -0.093369 0.035273 -0.095932 0.036839 0.286519 0.046389 0.047091 -0.220511 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 17 20 23 26 27 30 31 32 33 35 37 40 C C C C C C C C C C C O C C C C C C C F -0.164879 -0.073201 0.403070 0.402943 0.035474 -0.304524 -0.319228 0.277899 0.268251 0.276954 0.400946 -0.424758 0.398464 -0.166154 0.011816 0.006738 -0.046979 -0.048840 0.286519 -0.220511 1.00000 197.621 9.735 279.071 -35.579 -43.935 253.949 176.352 -3.928 221.358 -22.448 -22.276 212.221 -9.6878 -0.0012 -0.0009 -0.0006 6.5058 9.1365 14.7594 18.6133 24.5065 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9301 17.3687 24.3910 35.2053 60.6527 74.3055 95.7281 106.9906 148.9202 153.9751 222.8830 276.5362 299.0452 326.3900 341.8339 356.5193 368.7932 385.4100 410.5063 429.4110 433.1158 442.4222 454.7224 482.4765 516.8516 543.6985 556.4622 585.6183 624.5038 649.7891 721.4062 740.7566 749.5472 762.5056 777.8481 849.5571 857.5158 867.1459 874.3885 878.6404 905.9260 907.5040 945.9725 954.4301 957.7860 973.8134 981.9301 998.5449 1003.7739 1008.7852 1010.1420 1024.1561 1028.8444 1037.6615 1055.5207 1067.1985 1079.7889 1094.5154 1116.5531 1148.0875 1163.7924 1165.9074 1168.4657 1175.1903 1182.0841 1182.9305 1196.8475 1207.7016 1234.9795 1241.0392 1267.5290 1276.3549 1289.5548 1294.6313 1300.0742 1317.9723 1323.2334 1332.9112 1354.5900 1355.8614 1408.5480 1420.4981 1455.5961 1466.8718 1469.3866 1474.1801 1476.9206 1491.8623 1526.6532 1567.0997 1621.0996 1682.9689 1705.5488 1827.1735 3007.2529 3028.5566 3047.0243 3054.3521 3062.9017 3100.7003 3103.5122 3111.5720 3114.4965 3115.6542 3119.0993 3170.8194 3189.1254 3192.4000 3203.9402 3215.5527 3222.7485 3233.2089 3234.7524 3277.8630 4.2864 5.4655 4.6222 3.6530 3.4747 3.3843 4.1539 2.4018 3.8775 5.0690 6.5199 3.7264 2.4921 2.8663 3.7209 1.9562 2.7687 3.0961 2.7575 3.9549 3.0540 1.9863 2.0166 2.6298 2.9458 1.9253 2.0437 4.2868 4.7663 7.0698 3.3792 3.0998 2.9842 1.1207 4.0196 1.2695 1.7432 2.7040 4.2360 3.0323 1.9409 1.9993 2.0586 1.4894 1.4206 1.4240 1.0262 1.1886 1.9756 1.7287 1.7683 2.1745 2.4257 1.8440 1.5851 2.0076 2.0017 1.4475 1.2356 1.8919 1.4147 1.3441 1.1853 1.4367 1.6559 1.9104 2.3457 2.4831 2.6445 2.4990 2.0602 2.8230 3.8764 1.4575 1.3650 1.3510 1.2089 1.1227 4.0481 1.8566 1.6845 1.1574 1.8543 2.0560 1.1021 1.3260 1.1123 1.1186 1.4037 3.2325 7.0386 7.5685 6.8942 7.7221 1.0578 1.0671 1.0631 1.0677 1.1067 1.0576 1.0585 1.0983 1.1007 1.0727 1.0818 1.0647 1.1152 1.1151 1.0916 1.0903 1.1180 1.0974 1.0965 1.1191 0.0004 0.0010 0.0016 0.0027 0.0075 0.0110 0.0224 0.0162 0.0507 0.0708 0.1908 0.1679 0.1313 0.1799 0.2562 0.1465 0.2219 0.2710 0.2738 0.4297 0.3375 0.2291 0.2457 0.3607 0.4636 0.3353 0.3729 0.8662 1.0952 1.7587 1.0361 1.0022 0.9878 0.3839 1.4329 0.5398 0.7552 1.1979 1.9082 1.3793 0.9385 0.9701 1.0854 0.7994 0.7678 0.7956 0.5830 0.6983 1.1728 1.0365 1.0631 1.3438 1.5128 1.1698 1.0405 1.3471 1.3751 1.0217 0.9076 1.4692 1.1289 1.0765 0.9535 1.1691 1.3633 1.5751 1.9797 2.1338 2.3764 2.2677 1.9502 2.7096 3.7981 1.4393 1.3593 1.3827 1.2471 1.1752 4.3764 2.0109 1.9691 1.3760 2.3148 2.6065 1.4020 1.6978 1.4295 1.4668 1.9275 4.6771 10.8983 12.6302 11.8158 15.1896 5.6362 5.7667 5.8152 5.8685 6.1170 5.9909 6.0068 6.2650 6.2909 6.1352 6.2009 6.3068 6.6826 6.6959 6.6022 6.6424 6.8413 6.7591 6.7598 7.0842 1.8611 0.4533 6.7428 1.8523 18.9060 6.7320 12.5584 0.7951 8.2068 3.3535 10.1139 7.0158 3.0692 7.6605 10.7719 42.5032 7.1404 6.0500 21.2513 8.7650 1.4842 1.1698 3.5530 1.5054 17.5252 33.9642 3.3685 29.4960 216.4328 1.2168 4.1641 5.6258 16.2314 0.7102 7.7107 3.7079 71.4383 19.4540 37.8589 1.1027 19.2531 22.2183 11.2889 19.4979 5.3141 6.4851 1.2952 6.1947 22.0841 17.3707 19.6576 7.1490 16.5756 52.0219 9.2367 15.2642 7.0969 66.6870 15.9597 2.5488 5.7506 26.6184 30.0901 4.5393 23.3825 87.3958 21.7036 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