Gaussian 16 GINC-EXP-1-38 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=water) 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_Water.log nprocshared=16 mem=30GB # opt=(tight,recalc=5,gdiis) freq wb97xd scrf=(solvent=water) nosymm d 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=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 1/7=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=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 1/7=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 5 out of a maximum of 240 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00088 0.00101 0.00207 0.00493 0.00564 0.00672 0.00820 0.01139 0.01261 0.01572 0.01683 0.01763 0.01845 0.01856 0.02116 0.02304 0.02349 0.02389 0.02543 0.02602 0.02792 0.03045 0.03060 0.03083 0.03254 0.03386 0.03571 0.03603 0.03620 0.04065 0.04287 0.04366 0.04425 0.04466 0.04665 0.04680 0.04725 0.04847 0.05070 0.05399 0.05640 0.05826 0.05962 0.06248 0.07213 0.07344 0.08214 0.08433 0.09917 0.10063 0.10248 0.10425 0.10766 0.10833 0.10979 0.11558 0.12299 0.12659 0.13227 0.13818 0.14308 0.14322 0.15121 0.16473 0.17634 0.18792 0.18917 0.19057 0.19830 0.20721 0.20990 0.21621 0.22360 0.22428 0.24275 0.25301 0.26987 0.27162 0.28696 0.30612 0.31010 0.31680 0.32364 0.32625 0.32850 0.33051 0.33401 0.33446 0.33985 0.34033 0.34263 0.34842 0.34938 0.35001 0.35168 0.35354 0.35601 0.36215 0.36561 0.36619 0.36768 0.36779 0.36843 0.39272 0.40436 0.43130 0.43947 0.44290 0.46522 0.49582 0.49847 0.53767 0.67607 1 2 0.00019983 0.00000003 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 2.88007 2.50175 2.80805 2.80853 2.65178 2.08579 2.09073 2.09056 2.08597 2.06429 2.06428 3.11138 2.90995 2.90986 2.92923 2.93908 2.93384 2.82934 2.07257 2.07386 2.07591 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2.08054 2.86426 2.64516 2.64076 2.63156 2.06414 2.63571 2.06566 2.62709 2.06218 2.62398 2.06204 2.52912 1.58188 2.35048 2.35064 1.63405 2.32081 2.32268 1.53300 2.07399 2.03664 2.00207 1.93968 1.86345 1.53264 2.03706 2.07201 1.94108 2.00181 1.86425 2.11084 2.11097 2.06137 1.88311 2.34210 2.33546 1.49173 1.49369 1.56510 1.54172 1.54549 2.18268 1.54720 2.21244 2.21812 1.25306 1.99600 1.99880 2.05909 2.06050 1.98302 1.30217 1.99585 2.05016 2.03504 2.03934 1.95902 1.30358 2.04876 1.99716 2.04025 2.03515 1.95765 1.89470 1.92055 1.88725 1.87652 1.94869 1.93591 1.99376 1.93551 1.84709 1.97556 1.87108 1.91556 1.91507 2.09672 2.11238 2.07393 2.11148 2.08257 2.08908 2.11209 2.09123 2.07986 2.07187 2.12182 2.08949 2.07107 2.12144 2.09063 2.12585 2.07802 2.07930 -0.03965 -2.08474 1.92619 3.08285 1.03776 -1.23449 0.03965 -1.92767 2.08373 -3.08285 1.23302 -1.03877 0.01256 -3.12723 3.12730 -0.01249 0.04074 2.15116 -2.01629 -2.99471 -0.88429 1.23144 -0.04073 2.01682 -2.14867 2.99453 -1.23109 0.88659 1.51720 -2.99572 -0.25250 -1.47913 0.29114 3.03436 -3.13604 1.17225 -1.16004 0.78795 -1.18694 2.76395 -0.78323 -2.75813 1.19277 -2.70142 1.61560 -0.73564 -0.77000 -2.73617 1.19578 0.72390 -1.24227 2.68968 2.69832 0.73077 -1.61819 0.76680 -1.20075 2.73347 -0.72514 -2.69268 1.24154 -0.77538 1.11798 -2.67173 0.77254 2.66590 -1.12381 -3.13721 -1.24384 1.24964 0.82923 2.74747 -1.14962 -0.71693 1.20131 -2.69578 -3.11391 -1.19567 1.19042 -0.82568 1.15213 -2.74599 0.71662 2.69443 -1.20369 3.10965 -1.19572 1.18934 3.13749 -1.09644 1.02046 1.06612 3.11537 -1.05092 -1.06079 0.98846 3.10536 3.01649 0.93324 -1.15934 0.90870 2.93215 -1.25303 -0.62748 2.53317 -2.80010 0.36056 1.43133 -1.69120 -3.11882 0.03407 0.00413 -3.12617 3.11060 -0.03357 -0.01217 3.12684 0.00513 -3.13756 3.13538 -0.00731 0.01067 3.14154 -3.12835 0.00252 -0.00672 3.14050 3.13595 -0.00002 -0.00108 3.13489 -3.13214 0.00383 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.001439 0.000200 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -1.327372e-10 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 1.5238 1.5241 1.3239 1.486 1.4862 1.4033 1.1038 1.1064 1.1063 1.1038 1.0924 1.0924 1.6465 1.5399 1.5398 1.5501 1.5553 1.5525 1.4972 1.0968 1.0974 1.0985 1.0974 1.0981 1.0983 1.1068 1.1071 1.4026 1.4047 1.1061 1.101 1.5157 1.3998 1.3974 1.3926 1.0923 1.3948 1.0931 1.3902 1.0913 1.3886 1.0912 1.3384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 90.6351 134.6728 134.6816 93.6242 132.9722 133.0801 87.8344 118.8332 116.6884 114.7127 111.133 106.768 87.8134 116.7124 118.7192 111.2133 114.6978 106.8141 120.9422 120.9497 118.108 107.889 134.1937 133.8131 85.4695 85.5817 89.6738 88.3345 88.5505 125.0574 88.648 126.7637 127.0896 71.7946 114.3624 114.523 117.9772 118.0582 113.619 74.609 114.3539 117.4658 116.5988 116.8458 112.2433 74.6894 117.3856 114.4287 116.8976 116.6052 112.165 108.5583 110.0394 108.1312 107.5166 111.6521 110.9192 114.2343 110.8966 105.8302 113.1912 107.2047 109.7534 109.7252 120.1335 121.0302 118.8275 120.979 119.3224 119.6954 121.0139 119.8188 119.1672 118.7094 121.5713 119.7192 118.6638 121.5493 119.7841 121.8023 119.0618 119.1352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2.2775 -119.4554 110.3541 176.6259 59.448 -70.7425 2.2771 -110.4383 119.3979 -176.6261 70.6585 -59.5053 0.7217 -179.1753 179.1794 -0.7176 2.3401 123.2612 -115.5159 -171.5757 -50.6546 70.5683 -2.3396 115.5465 -123.1184 171.5654 -70.5484 50.7866 86.9253 -171.6515 -14.4652 -84.7477 16.6755 173.8618 -179.6821 67.1652 -66.4657 45.1464 -68.0063 158.3629 -44.8762 -158.0288 68.3403 -154.772 92.5749 -42.1408 -44.1177 -156.7708 68.5135 41.476 -71.1771 154.1072 154.5942 41.8621 -92.7234 43.9341 -68.798 156.6165 -41.5471 -154.2792 71.1353 -44.4261 64.0557 -153.0782 44.2631 152.7449 -64.389 -179.7484 -71.2666 71.5995 47.5123 157.4193 -65.8679 -41.0765 68.8305 -154.4567 -178.4142 -68.5072 68.2056 -47.3089 66.0118 -157.334 41.0589 154.3796 -68.9663 178.17 -68.5093 68.1449 179.7609 -62.8257 58.4635 61.0802 178.4937 -60.2171 -60.7834 56.6301 177.9193 172.8304 53.4691 -66.427 52.0627 167.9974 -71.7954 -35.9494 145.1433 -160.4313 20.6614 82.012 -96.8953 -178.6947 1.9525 0.2365 -179.1162 178.2239 -1.9238 -0.6974 179.1549 0.2937 -179.7691 179.644 -0.4187 0.6116 179.9973 -179.2416 0.1441 -0.3849 179.9373 179.6766 -0.0012 -0.0616 179.616 -179.4584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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5.400383 4.241209 3.814823 4.572750 4.247094 2.430061 1.392563 2.790515 0.000000 8.083692 6.201241 7.621699 7.934670 8.037130 6.728395 6.688786 6.459569 9.317352 10.168383 9.608230 5.014502 3.766742 4.797507 4.674779 5.727735 3.541286 3.506855 3.258777 5.045127 5.932301 5.126550 3.220060 2.977279 4.213948 2.581486 2.719590 3.749739 3.048248 2.156374 1.092295 3.397279 2.153928 0.000000 11.390422 9.346895 10.589300 10.700660 10.827215 10.205995 10.241641 10.065456 12.688169 13.402400 13.143120 7.976215 6.305920 7.628532 7.807259 8.239824 6.736183 6.514408 6.855377 7.315286 7.906319 7.157992 5.054658 4.333672 5.435662 4.816230 3.822867 4.030705 4.329683 2.430364 2.791209 1.394758 2.428021 3.883475 0.000000 10.961116 8.963750 10.079649 9.977491 10.427735 9.917905 10.185130 9.705768 12.229692 12.859778 12.750912 7.602618 5.752789 6.871825 7.064148 7.257650 6.609793 6.704343 6.760494 6.850373 7.204619 6.959727 4.284886 3.910529 4.288819 3.988325 2.745028 2.411913 3.258024 2.160287 3.401752 1.093101 3.883552 4.303470 2.150881 0.000000 11.097650 9.085066 10.401323 10.654795 10.602923 9.829476 9.721610 9.714607 12.385742 13.159590 12.774226 7.764094 6.289878 7.642689 7.773229 8.395286 6.396727 6.016318 6.450372 7.261468 8.006222 6.998480 5.270987 4.476208 5.888302 5.023001 4.296366 4.793736 4.767844 2.780930 2.394118 2.394028 1.390196 3.386516 1.388552 3.383436 0.000000 9.928405 8.044179 9.450253 9.896128 9.659521 8.552550 8.262953 8.436293 11.164553 12.026298 11.430917 6.874028 5.791203 7.031423 7.036265 7.967485 5.377370 4.863082 5.257392 6.734721 7.676115 6.438498 5.227612 4.536388 6.143909 4.915872 4.698954 5.540030 5.071144 3.426675 2.172861 3.881585 1.091258 2.505096 3.408635 4.974554 2.151199 0.000000 12.381353 10.322666 11.523170 11.597262 11.723745 11.231836 11.277832 11.114473 13.685905 14.371094 14.170626 8.937564 7.240753 8.578947 8.801949 9.127305 7.747890 7.502384 7.915548 8.176043 8.698664 7.978270 5.942486 5.198567 6.196151 5.776079 4.709433 4.735727 5.192870 3.426305 3.882217 2.174552 3.409276 4.974467 1.091182 2.498554 2.150354 4.295771 0.000000 12.095848 10.098135 11.413466 11.730919 11.539398 10.812806 10.606004 10.747839 13.379645 14.163214 13.750028 8.803738 7.438031 8.828977 8.979068 9.606804 7.422011 6.904891 7.491537 8.293239 9.066019 7.905529 6.501994 5.632616 7.126410 6.326075 5.634693 6.108471 6.079293 4.119283 3.613581 3.614597 2.351892 4.500962 2.351351 4.497592 1.338355 2.590836 2.591713 0.000000 1.0158830 0.1101525 0.1055402 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 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 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= 5.34D-03 2.15D-02. 117 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 9.34D-05 1.99D-03. 117 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 9.01D-07 1.30D-04. 117 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 5.66D-09 8.03D-06. 117 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 3.48D-11 5.70D-07. 112 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 1.65D-13 4.91D-08. 35 vectors produced by pass 7 Test12= 2.22D-14 1.00D-09 XBig12= 7.29D-16 4.42D-09. 5 vectors produced by pass 8 Test12= 2.22D-14 1.00D-09 XBig12= 4.07D-16 1.93D-09. 2 vectors produced by pass 9 Test12= 2.22D-14 1.00D-09 XBig12= 3.37D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 856 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 176.331 -3.853 221.202 -22.387 -22.220 212.247 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 -0.000001514 -0.000034628 0.000025440 0.000033125 0.000025296 -0.000027049 -0.000005140 0.000003706 -0.000006538 -0.000009440 0.000000280 -0.000001277 -0.000011326 -0.000006403 -0.000002267 0.000000984 0.000000504 0.000011350 0.000007627 -0.000000310 0.000020953 0.000028951 0.000010031 0.000006472 0.000012484 0.000019455 -0.000011567 0.000003381 0.000001647 0.000009532 0.000005765 -0.000009155 -0.000006670 -0.000063115 -0.000003723 0.000023414 0.000007089 0.000014559 -0.000005860 0.000015331 -0.000010668 0.000017296 0.000009784 -0.000000122 -0.000008984 0.000015394 -0.000008688 -0.000011576 0.000010829 -0.000010819 0.000014763 0.000002945 0.000006957 0.000002252 0.000002699 0.000017770 -0.000016667 -0.000009849 0.000003785 0.000007679 -0.000010106 -0.000011063 -0.000003798 -0.000002752 -0.000000170 -0.000005424 0.000067224 0.000038061 0.000027416 -0.000012220 0.000001488 -0.000002736 -0.000012174 -0.000007904 -0.000010883 -0.000077435 -0.000065048 -0.000012011 0.000018127 0.000051831 -0.000007639 -0.000003453 -0.000008258 -0.000011752 -0.000006874 -0.000012176 -0.000006246 -0.000011814 -0.000003283 -0.000005812 -0.000006591 0.000008933 -0.000009425 -0.000017033 0.000007254 0.000007352 0.000006334 -0.000023360 -0.000000629 0.000015451 -0.000002447 -0.000001739 0.000003879 -0.000022433 -0.000001755 -0.000003387 0.000002240 -0.000004362 -0.000033552 0.000089168 -0.000007186 0.000008961 0.000009111 -0.000002431 -0.000008192 0.000003876 0.000008015 0.000029606 -0.000075294 0.000010349 0.000089168 0.000021266 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 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 7 -871.770913756 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT10838.900S 2026-02-27T19:34:43.000 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 -0.163965 -0.070372 0.404161 0.403715 0.033408 -0.304591 -0.318921 0.277539 0.267304 0.276220 0.400202 -0.424960 0.398690 -0.166347 0.012401 0.006868 -0.047096 -0.049365 0.286168 -0.221059 1.00000 -10.36482 -10.35645 -10.35607 -10.35296 -10.35065 -10.35060 -10.33850 -10.33526 -10.33343 -10.31702 -10.31559 -10.31489 -10.31395 -10.31388 -10.31370 -1.31927 -1.14956 -1.06913 -1.02237 -0.96806 -0.88399 -0.86960 -0.85594 -0.83738 -0.82235 -0.80735 -0.79531 -0.79379 -0.75342 -0.72282 -0.69072 -0.65754 -0.65262 -0.65013 -0.64266 -0.61402 -0.60751 -0.59857 -0.59706 -0.58086 -0.57722 -0.56962 -0.56723 -0.56372 -0.54593 -0.53973 -0.52847 -0.52012 -0.51774 -0.51427 -0.50252 -0.49472 -0.47571 -0.46832 -0.46472 -0.45220 -0.44262 -0.44061 -0.43735 -0.43375 -0.42933 -0.42103 -0.40638 -0.36308 -0.35941 -0.34811 -0.32575 -0.07713 0.04452 0.05403 0.05577 0.11996 0.13491 0.14229 0.15122 0.15601 0.16165 0.16336 0.17331 0.17744 0.18279 0.18344 0.18870 0.18982 0.19463 0.19829 0.20327 0.20582 0.20790 0.22144 0.22471 0.23162 0.24004 0.24176 0.24258 0.24580 0.25073 0.26670 0.26991 0.28432 0.29680 0.30305 0.31143 0.32514 0.32735 0.34829 0.35771 0.37414 0.37601 0.38695 0.40104 0.40429 0.41542 0.42663 0.45470 0.47387 0.47932 0.48296 0.48615 0.49091 0.49740 0.51502 0.52682 0.53209 0.53769 0.54058 0.54329 0.54607 0.55261 0.56004 0.56631 0.58058 0.58429 0.60062 0.60375 0.60810 0.61364 0.62082 0.63034 0.63420 0.65241 0.65744 0.66213 0.66689 0.67440 0.68212 0.69190 0.69376 0.69815 0.70007 0.70557 0.71068 0.71491 0.71938 0.72592 0.72866 0.73047 0.73502 0.73727 0.74403 0.74547 0.74853 0.75340 0.75599 0.75943 0.76480 0.76900 0.77411 0.78112 0.78608 0.79318 0.79518 0.80486 0.80923 0.81116 0.81805 0.83032 0.83955 0.84374 0.85346 0.85495 0.89641 0.90012 0.91034 0.91587 0.94653 0.94799 0.96561 0.98456 1.00066 1.01656 1.04868 1.06339 1.07842 1.09606 1.10886 1.14266 1.15500 1.16093 1.18864 1.19470 1.21429 1.21800 1.24875 1.27131 1.27441 1.28149 1.31201 1.31739 1.32669 1.33033 1.33234 1.34124 1.35890 1.36812 1.38338 1.39321 1.42729 1.46328 1.49414 1.50893 1.51747 1.53654 1.55218 1.56123 1.56494 1.57239 1.58096 1.58685 1.59631 1.60451 1.61885 1.63051 1.63836 1.64119 1.65071 1.66405 1.66678 1.68841 1.69567 1.70166 1.70908 1.71819 1.74184 1.74873 1.75382 1.76036 1.77098 1.77675 1.79233 1.79749 1.80637 1.80909 1.81843 1.82294 1.82831 1.82939 1.83626 1.84769 1.86253 1.86635 1.87612 1.88700 1.89618 1.90706 1.91151 1.91627 1.93442 1.94402 1.95393 1.96089 1.97043 1.97824 1.98855 1.99557 2.00738 2.01315 2.02397 2.03520 2.03893 2.05410 2.06103 2.07787 2.08322 2.09563 2.11233 2.11509 2.12453 2.12570 2.13567 2.14431 2.16124 2.16409 2.16998 2.18713 2.19576 2.21246 2.24659 2.24937 2.26078 2.26795 2.29067 2.30830 2.31715 2.33525 2.33802 2.34511 2.35961 2.36614 2.37373 2.38929 2.39359 2.41032 2.41494 2.42625 2.43541 2.43966 2.45133 2.46982 2.47552 2.50369 2.51650 2.54345 2.55143 2.55436 2.56803 2.58372 2.60584 2.61437 2.65115 2.68469 2.70358 2.71032 2.71248 2.72078 2.75430 2.75996 2.80009 2.80904 2.82522 2.82839 2.85766 2.87558 2.89834 2.91871 2.93024 2.93418 2.94937 2.95211 2.95495 2.96495 2.96944 2.98391 3.00223 3.02763 3.04449 3.05804 3.06799 3.11116 3.11874 3.14560 3.16100 3.16243 3.19086 3.20983 3.21806 3.24341 3.26863 3.34449 3.40427 3.44208 3.59486 3.61115 3.65726 3.97788 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 -0.163411 -0.068836 0.116714 0.140524 0.147266 0.116130 0.146954 0.140697 -0.110778 0.072117 0.072151 -0.304835 -0.318067 0.076443 0.100675 0.099890 0.124026 0.072613 0.069722 0.130820 0.069935 0.074396 0.330747 0.037158 0.031787 -0.424906 0.305522 0.030128 0.062962 -0.166455 -0.023502 -0.030428 -0.093826 0.035952 -0.096486 0.037287 0.286194 0.046738 0.047152 -0.221169 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 -0.163411 -0.068836 0.404504 0.403781 0.033490 -0.304835 -0.318067 0.277009 0.266362 0.275151 0.399692 -0.424906 0.398611 -0.166455 0.012449 0.006859 -0.047089 -0.049333 0.286194 -0.221169 1.00000 0.000 0.000 0.000 0.000 0.000 0.000 176.380 -3.750 221.016 -22.348 -22.186 212.336 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4620 2.0813 -2.3785 4.6878 -101.2844 -119.6026 -90.2739 9.1896 -12.3882 -6.6326 2.4359 -15.8823 13.4464 9.1896 -12.3882 -6.6326 147.8303 1142.8936 -191.2202 56.0646 294.8044 -44.8786 30.5022 275.6608 -90.9959 29.8435 -1881.2963 -15438.2526 -2318.4835 -1741.3424 811.9176 -1767.5771 2553.7003 694.2067 1992.7243 -2437.8154 -660.9220 -2380.3872 638.5286 52.0915 -401.2876 0 -871.7709138 7.218E-9 3.25E-6 1.8110608,-11.8081312,9.9970705,6.8322409,-9.2103517,-4.9311788 C01 [X(C18H20F1O1)] 2.1750725 5.9423426 -1.9927872 0.|0.|0.|0.|0.|0. 0.000004699 -0.000000239 0.000002957 0.000002548 0.000000165 0.000002713 0.000001295 0.000000448 0.000003542 -0.000001254 0.000000632 0.000001701 0.000000112 0.000001437 0.000006418 0.000006409 -0.000000807 0.000002395 0.000008096 -0.000000687 0.000004434 0.000007353 -0.000001539 -0.000000241 0.000006597 -0.000000688 0.000002868 0.000004811 -0.000000261 0.000003403 0.000009329 -0.000001375 0.000002393 0.000000420 0.000000485 0.000002309 -0.000001789 0.000000299 0.000000007 -0.000000414 -0.000000398 -0.000002032 0.000001739 -0.000001188 -0.000003901 -0.000002708 -0.000000116 -0.000002930 0.000002146 -0.000000010 0.000001923 0.000002342 0.000000510 0.000004502 0.000004444 -0.000000850 0.000000258 -0.000003047 0.000001244 0.000003030 -0.000005443 0.000001625 0.000002408 -0.000003300 0.000001922 0.000005733 -0.000003633 0.000000294 -0.000001856 -0.000004138 0.000000903 0.000000261 -0.000006385 0.000000642 -0.000002997 -0.000001481 -0.000000710 -0.000004582 -0.000002781 -0.000000789 -0.000006243 -0.000005704 -0.000000415 -0.000007161 -0.000001192 -0.000001654 -0.000008696 -0.000002327 -0.000000348 -0.000003793 0.000000763 -0.000000475 -0.000001435 -0.000004882 0.000000148 -0.000003871 0.000001276 -0.000000073 0.000000813 0.000002776 -0.000000843 -0.000001301 -0.000004409 0.000000506 -0.000001682 -0.000007352 0.000000253 -0.000005658 -0.000001323 0.000000409 0.000000620 0.000003668 -0.000000159 0.000002665 -0.000006415 0.000000920 -0.000001729 -0.000000847 0.000000781 0.000002755 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:1.6334,2.0316,-2.3456;1.2489,.419,-1.0766;1.8108,1.7765,-.8539;1.2466,2.3976,-.1369;2.8504,1.7214,-.4794;1.1176,.6113,-2.5444;1.7756,-.0835,-3.0996;.0967,.4681,-2.9389;1.8256,3.0721,-3.1413;2.2061,4.0174,-2.7477;1.6067,3.0103,-4.2097;.8526,-.6069,-.2051;-.2365,-1.6209,.9372;-.7164,-.3363,.2143;-1.4307,-.4465,-.6106;-.8774,.566,.8178;.4206,-2.0723,-.3983;1.24,-2.8,-.3219;-.256,-2.2947,-1.2332;1.0813,-.881,1.2928;1.0023,-.0283,1.9801;1.9548,-1.5099,1.5113;-1.0765,-2.4584,1.8506;-.4656,-3.3082,2.2107;-1.3794,-1.867,2.7362;-2.1992,-2.8958,1.1326;-2.9978,-3.8244,1.8205;-3.2659,-3.4467,2.8249;-3.9315,-3.904,1.2425;-2.3536,-5.191,1.9423;-1.5707,-5.6946,.897;-2.5449,-5.9787,3.0807;-.9928,-6.9589,.979;-1.4039,-5.0799,.0096;-1.9821,-7.2512,3.177;-3.1419,-5.5958,3.9125;-1.2125,-7.7207,2.1209;-.3778,-7.3595,.1715;-2.1258,-7.8736,4.0617;-.6615,-8.9374,2.2067; Gaussian 16 GINC-EXP-1-38 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:1.6334,2.0316,-2.3456;1.2489,.419,-1.0766;1.8108,1.7765,-.8539;1.2466,2.3976,-.1369;2.8504,1.7214,-.4794;1.1176,.6113,-2.5444;1.7756,-.0835,-3.0996;.0967,.4681,-2.9389;1.8256,3.0721,-3.1413;2.2061,4.0174,-2.7477;1.6067,3.0103,-4.2097;.8526,-.6069,-.2051;-.2365,-1.6209,.9372;-.7164,-.3363,.2143;-1.4307,-.4465,-.6106;-.8774,.566,.8178;.4206,-2.0723,-.3983;1.24,-2.8,-.3219;-.256,-2.2947,-1.2332;1.0813,-.881,1.2928;1.0023,-.0283,1.9801;1.9548,-1.5099,1.5113;-1.0765,-2.4584,1.8506;-.4656,-3.3082,2.2107;-1.3794,-1.867,2.7362;-2.1992,-2.8958,1.1326;-2.9978,-3.8244,1.8205;-3.2659,-3.4467,2.8249;-3.9315,-3.904,1.2425;-2.3536,-5.191,1.9423;-1.5707,-5.6946,.897;-2.5449,-5.9787,3.0807;-.9928,-6.9589,.979;-1.4039,-5.0799,.0096;-1.9821,-7.2512,3.177;-3.1419,-5.5958,3.9125;-1.2125,-7.7207,2.1209;-.3778,-7.3595,.1715;-2.1258,-7.8736,4.0617;-.6615,-8.9374,2.2067; 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 1.5238 1.5241 1.3239 1.486 1.4862 1.4033 1.1038 1.1064 1.1063 1.1038 1.0924 1.0924 1.6465 1.5399 1.5398 1.5501 1.5553 1.5525 1.4972 1.0968 1.0974 1.0985 1.0974 1.0981 1.0983 1.1068 1.1071 1.4026 1.4047 1.1061 1.101 1.5157 1.3998 1.3974 1.3926 1.0923 1.3948 1.0931 1.3902 1.0913 1.3886 1.0912 1.3384 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 90.6351 134.6728 134.6816 93.6242 132.9722 133.0801 87.8344 118.8332 116.6884 114.7127 111.133 106.768 87.8134 116.7124 118.7192 111.2133 114.6978 106.8141 120.9422 120.9497 118.108 107.889 134.1937 133.8131 85.4695 85.5817 89.6738 88.3345 88.5505 125.0574 88.648 126.7637 127.0896 71.7946 114.3624 114.523 117.9772 118.0582 113.619 74.609 114.3539 117.4658 116.5988 116.8458 112.2433 74.6894 117.3856 114.4287 116.8976 116.6052 112.165 108.5583 110.0394 108.1312 107.5166 111.6521 110.9192 114.2343 110.8966 105.8302 113.1912 107.2047 109.7534 109.7252 120.1335 121.0302 118.8275 120.979 119.3224 119.6954 121.0139 119.8188 119.1672 118.7094 121.5713 119.7192 118.6638 121.5493 119.7841 121.8023 119.0618 119.1352 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2.2775 -119.4554 110.3541 176.6259 59.448 -70.7425 2.2771 -110.4383 119.3979 -176.6261 70.6585 -59.5053 0.7217 -179.1753 179.1794 -0.7176 2.3401 123.2612 -115.5159 -171.5757 -50.6546 70.5683 -2.3396 115.5465 -123.1184 171.5654 -70.5484 50.7866 86.9253 -171.6515 -14.4652 -84.7477 16.6755 173.8618 -179.6821 67.1652 -66.4657 45.1464 -68.0063 158.3629 -44.8762 -158.0288 68.3403 -154.772 92.5749 -42.1408 -44.1177 -156.7708 68.5135 41.476 -71.1771 154.1072 154.5942 41.8621 -92.7234 43.9341 -68.798 156.6165 -41.5471 -154.2792 71.1353 -44.4261 64.0557 -153.0782 44.2631 152.7449 -64.389 -179.7484 -71.2666 71.5995 47.5123 157.4193 -65.8679 -41.0765 68.8305 -154.4567 -178.4142 -68.5072 68.2056 -47.3089 66.0118 -157.334 41.0589 154.3796 -68.9663 178.17 -68.5093 68.1449 179.7609 -62.8257 58.4635 61.0802 178.4937 -60.2171 -60.7834 56.6301 177.9193 172.8304 53.4691 -66.427 52.0627 167.9974 -71.7954 -35.9494 145.1433 -160.4313 20.6614 82.012 -96.8953 -178.6947 1.9525 0.2365 -179.1162 178.2239 -1.9238 -0.6974 179.1549 0.2937 -179.7691 179.644 -0.4187 0.6116 179.9973 -179.2416 0.1441 -0.3849 179.9373 179.6766 -0.0012 -0.0616 179.616 -179.4584 0.2192 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00091 0.00106 0.00202 0.00494 0.00564 0.00661 0.00789 0.01133 0.01256 0.01578 0.01679 0.01757 0.01845 0.01855 0.02115 0.02303 0.02349 0.02388 0.02544 0.02602 0.02791 0.03045 0.03058 0.03093 0.03237 0.03367 0.03571 0.03580 0.03613 0.04068 0.04281 0.04365 0.04412 0.04452 0.04663 0.04680 0.04724 0.04847 0.05056 0.05394 0.05639 0.05809 0.05962 0.06244 0.07203 0.07343 0.08207 0.08449 0.09921 0.10063 0.10249 0.10424 0.10760 0.10839 0.10994 0.11549 0.12295 0.12618 0.13224 0.13831 0.14301 0.14324 0.15131 0.16511 0.17626 0.18793 0.18911 0.19054 0.19823 0.20723 0.20985 0.21635 0.22367 0.22443 0.24284 0.25319 0.26994 0.27150 0.28711 0.30608 0.31018 0.31674 0.32359 0.32619 0.32855 0.33045 0.33409 0.33448 0.33982 0.34017 0.34244 0.34831 0.34931 0.34989 0.35153 0.35344 0.35587 0.36215 0.36560 0.36621 0.36769 0.36780 0.36840 0.39205 0.40415 0.43126 0.43952 0.44134 0.46495 0.49581 0.49840 0.53743 0.67573 Angle between quadratic step and forces= 60.31 degrees. 1 2 0.00017899 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 2.88007 2.50175 2.80805 2.80853 2.65178 2.08579 2.09073 2.09056 2.08597 2.06429 2.06428 3.11138 2.90995 2.90986 2.92923 2.93908 2.93384 2.82934 2.07257 2.07386 2.07591 2.07385 2.07519 2.07551 2.09151 2.09208 2.65060 2.65456 2.09016 2.08054 2.86426 2.64516 2.64076 2.63156 2.06414 2.63571 2.06566 2.62709 2.06218 2.62398 2.06204 2.52912 1.58188 2.35048 2.35064 1.63405 2.32080 2.32269 1.53300 2.07403 2.03660 2.00211 1.93964 1.86345 1.53263 2.03701 2.07204 1.94104 2.00185 1.86426 2.11084 2.11097 2.06137 1.88302 2.34212 2.33548 1.49172 1.49368 1.56510 1.54173 1.54550 2.18266 1.54720 2.21244 2.21813 1.25305 1.99600 1.99880 2.05909 2.06050 1.98303 1.30217 1.99585 2.05016 2.03503 2.03934 1.95902 1.30358 2.04876 1.99716 2.04025 2.03515 1.95765 1.89470 1.92055 1.88725 1.87652 1.94870 1.93591 1.99376 1.93551 1.84709 1.97556 1.87107 1.91556 1.91507 2.09673 2.11238 2.07393 2.11148 2.08257 2.08908 2.11209 2.09123 2.07986 2.07187 2.12182 2.08949 2.07107 2.12144 2.09063 2.12585 2.07802 2.07930 -0.03975 -2.08489 1.92604 3.08270 1.03756 -1.23469 0.03974 -1.92751 2.08389 -3.08271 1.23322 -1.03856 0.01260 -3.12720 3.12727 -0.01252 0.04084 2.15131 -2.01613 -2.99456 -0.88409 1.23165 -0.04083 2.01667 -2.14882 2.99438 -1.23130 0.88639 1.51713 -2.99588 -0.25247 -1.47913 0.29104 3.03446 -3.13604 1.17225 -1.16004 0.78795 -1.18693 2.76395 -0.78324 -2.75812 1.19276 -2.70128 1.61574 -0.73550 -0.77000 -2.73617 1.19579 0.72389 -1.24227 2.68968 2.69818 0.73063 -1.61833 0.76680 -1.20075 2.73347 -0.72513 -2.69268 1.24155 -0.77538 1.11798 -2.67172 0.77254 2.66590 -1.12380 -3.13720 -1.24384 1.24965 0.82925 2.74748 -1.14961 -0.71692 1.20132 -2.69578 -3.11392 -1.19568 1.19041 -0.82570 1.15212 -2.74600 0.71661 2.69443 -1.20369 3.10965 -1.19571 1.18935 3.13742 -1.09651 1.02038 1.06605 3.11530 -1.05099 -1.06087 0.98838 3.10528 3.01646 0.93321 -1.15937 0.90867 2.93211 -1.25307 -0.62743 2.53323 -2.80005 0.36061 1.43138 -1.69114 -3.11881 0.03408 0.00413 -3.12617 3.11059 -0.03358 -0.01217 3.12684 0.00513 -3.13756 3.13538 -0.00731 0.01067 3.14155 -3.12836 0.00252 -0.00672 3.14050 3.13595 -0.00002 -0.00108 3.13489 -3.13214 0.00383 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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5.138546 5.026265 6.043075 6.337885 6.921864 2.265522 2.271300 2.483327 3.578595 2.288571 3.189574 3.610885 4.128629 1.098142 0.000000 5.246047 3.303934 4.051529 4.299530 3.899420 4.652871 4.829791 5.212419 6.531259 6.982324 7.299516 2.230742 2.268013 3.192914 4.134592 3.579368 2.513308 2.352901 3.610554 1.098313 1.822711 0.000000 6.716636 4.717644 5.795349 5.738269 6.190363 5.792639 6.187055 5.734191 7.995543 8.594014 8.592732 3.372788 1.497223 2.703807 3.198588 3.202153 2.729112 3.194208 3.195326 2.730493 3.200657 3.194399 0.000000 7.326609 5.257154 6.358273 6.402969 6.597614 6.362412 6.604560 6.410521 8.637194 9.240553 9.243337 3.856206 2.126367 3.588903 4.132811 4.137541 3.019808 3.095362 3.596016 3.021002 3.600823 3.095415 1.106778 0.000000 7.078231 5.164419 6.028394 5.773809 6.411531 6.345265 6.869569 6.311744 8.319355 8.806551 8.997259 3.901385 2.145524 3.023625 3.636110 3.138770 3.620327 4.133225 4.147363 3.018377 3.102483 3.570038 1.107081 1.785545 0.000000 7.146114 5.268622 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8.585329 8.652805 8.984859 8.114690 8.279977 7.864894 10.563550 11.295258 10.990639 5.992091 4.270686 5.406898 5.466220 6.048742 4.785505 4.874220 4.782552 5.549462 6.157755 5.683277 3.017673 2.679874 3.553592 2.438760 1.515702 2.157298 2.153122 0.000000 8.970778 7.015784 8.385530 8.630669 8.742805 7.670390 7.658594 7.448021 10.232163 11.039503 10.580617 5.742029 4.286833 5.468684 5.462078 6.299356 4.331705 4.214778 4.222004 5.509982 6.316713 5.506244 3.409722 2.939705 4.250779 2.878132 2.527220 3.412274 2.983111 1.399756 0.000000 10.538883 8.520943 9.726043 9.741101 10.053552 9.406617 9.571592 9.207317 11.820783 12.508548 12.295848 7.155063 5.377180 6.587517 6.743268 7.122782 6.013067 6.000612 6.117226 6.506289 7.014374 6.533074 4.007629 3.494561 4.287474 3.663140 2.536508 2.645056 3.099320 1.397430 2.407997 0.000000 9.938812 7.980279 9.355608 9.685232 9.604402 8.612624 8.459915 8.467471 11.204545 12.025034 11.535433 6.719765 5.391542 6.672305 6.717863 7.527544 5.270061 4.896389 5.214584 6.429707 7.281276 6.218068 4.584863 3.888791 5.400383 4.241209 3.814823 4.572750 4.247094 2.430061 1.392563 2.790515 0.000000 8.083692 6.201241 7.621699 7.934670 8.037130 6.728395 6.688786 6.459569 9.317352 10.168383 9.608230 5.014502 3.766742 4.797507 4.674779 5.727735 3.541286 3.506855 3.258777 5.045127 5.932301 5.126550 3.220060 2.977279 4.213948 2.581486 2.719590 3.749739 3.048248 2.156374 1.092295 3.397279 2.153928 0.000000 11.390422 9.346895 10.589300 10.700660 10.827215 10.205995 10.241641 10.065456 12.688169 13.402400 13.143120 7.976215 6.305920 7.628532 7.807259 8.239824 6.736183 6.514408 6.855377 7.315286 7.906319 7.157992 5.054658 4.333672 5.435662 4.816230 3.822867 4.030705 4.329683 2.430364 2.791209 1.394758 2.428021 3.883475 0.000000 10.961116 8.963750 10.079649 9.977491 10.427735 9.917905 10.185130 9.705768 12.229692 12.859778 12.750912 7.602618 5.752789 6.871825 7.064148 7.257650 6.609793 6.704343 6.760494 6.850373 7.204619 6.959727 4.284886 3.910529 4.288819 3.988325 2.745028 2.411913 3.258024 2.160287 3.401752 1.093101 3.883552 4.303470 2.150881 0.000000 11.097650 9.085066 10.401323 10.654795 10.602923 9.829476 9.721610 9.714607 12.385742 13.159590 12.774226 7.764094 6.289878 7.642689 7.773229 8.395286 6.396727 6.016318 6.450372 7.261468 8.006222 6.998480 5.270987 4.476208 5.888302 5.023001 4.296366 4.793736 4.767844 2.780930 2.394118 2.394028 1.390196 3.386516 1.388552 3.383436 0.000000 9.928405 8.044179 9.450253 9.896128 9.659521 8.552550 8.262953 8.436293 11.164553 12.026298 11.430917 6.874028 5.791203 7.031423 7.036265 7.967485 5.377370 4.863082 5.257392 6.734721 7.676115 6.438498 5.227612 4.536388 6.143909 4.915872 4.698954 5.540030 5.071144 3.426675 2.172861 3.881585 1.091258 2.505096 3.408635 4.974554 2.151199 0.000000 12.381353 10.322666 11.523170 11.597262 11.723745 11.231836 11.277832 11.114473 13.685905 14.371094 14.170626 8.937564 7.240753 8.578947 8.801949 9.127305 7.747890 7.502384 7.915548 8.176043 8.698664 7.978270 5.942486 5.198567 6.196151 5.776079 4.709433 4.735727 5.192870 3.426305 3.882217 2.174552 3.409276 4.974467 1.091182 2.498554 2.150354 4.295771 0.000000 12.095848 10.098135 11.413466 11.730919 11.539398 10.812806 10.606004 10.747839 13.379645 14.163214 13.750028 8.803738 7.438031 8.828977 8.979068 9.606804 7.422011 6.904891 7.491537 8.293239 9.066019 7.905529 6.501994 5.632616 7.126410 6.326075 5.634693 6.108471 6.079293 4.119283 3.613581 3.614597 2.351892 4.500962 2.351351 4.497592 1.338355 2.590836 2.591713 0.000000 1.0158830 0.1101525 0.1055402 1 -871.770913757 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111111 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 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= 9.31D+01 3.35D+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= 6.11D+00 3.16D-01. 120 vectors produced by pass 2 Test12= 2.22D-14 1.00D-09 XBig12= 1.30D-01 3.96D-02. 120 vectors produced by pass 3 Test12= 2.22D-14 1.00D-09 XBig12= 1.21D-03 3.75D-03. 120 vectors produced by pass 4 Test12= 2.22D-14 1.00D-09 XBig12= 9.92D-06 2.43D-04. 120 vectors produced by pass 5 Test12= 2.22D-14 1.00D-09 XBig12= 5.84D-08 1.98D-05. 116 vectors produced by pass 6 Test12= 2.22D-14 1.00D-09 XBig12= 2.91D-10 1.29D-06. 32 vectors produced by pass 7 Test12= 2.22D-14 1.00D-09 XBig12= 1.24D-12 6.79D-08. 3 vectors produced by pass 8 Test12= 2.22D-14 1.00D-09 XBig12= 5.31D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 871 with 123 vectors. Isotropic polarizability for W= 0.000000 245.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 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