Gaussian 16 GINC-N6034 ZW519 K-TS-ABO-fo_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 52 52 296 (5D, 7F) def2SVP 96 96 96 96 96 C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4457,1.406,-.4748;1.202,-.0446,-.0238;1.6883,-1.2148,-.9027;3.134,-1.1501,-.3571;2.7865,.0154,.5724;2.8778,1.4669,.1157;1.6025,-.2487,1.4079;.6985,2.1126,-.0752;1.4167,1.4845,-1.5698;1.6067,-.9779,-1.9724;1.1446,-2.1551,-.7209;3.5022,-2.0515,.1582;3.8759,-.8668,-1.1158;3.662,1.626,-.6362;3.0313,2.1914,.9307;1.2992,.5343,2.1095;1.474,-1.2625,1.8002;-1.0088,-.1117,-.1729;-1.5093,-1.5404,-.1775;-1.5577,.4515,1.1387;-1.5173,.6601,-1.191;-3.0049,-1.1659,.2023;-1.4463,-2.0262,-1.1614;-1.0399,-2.1946,.5764;-2.9845,.3557,.6004;-1.227,1.4783,1.3538;-1.3529,-.188,2.0107;-2.8046,1.2816,-.6425;-1.4983,.2945,-2.2233;-3.6852,-1.3578,-.6419;-3.359,-1.7647,1.0557;-3.81,.6306,1.2776;-2.7821,2.3447,-.3369;-3.6088,1.1812,-1.3894; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9542670.1.houk_pod_xgold.q/Gau-19446.inp" -scrdir="/work/9542670.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 K-TS-ABO-fo_tight_redo 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) 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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 18 18 18 19 19 19 20 20 20 21 21 22 22 22 25 25 28 28 2 6 8 9 3 5 7 18 4 10 11 5 12 13 6 7 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 25 30 31 28 32 33 34 1.5385 1.5503 1.1032 1.0982 1.5422 1.6941 1.5006 2.2168 1.5466 1.0986 1.1013 1.5307 1.1017 1.0983 1.5244 1.473 1.0981 1.1012 1.0942 1.0947 1.5138 1.5293 1.3751 1.5878 1.0991 1.1031 1.528 1.1 1.1006 1.5311 1.0953 1.573 1.101 1.101 1.5603 1.1025 1.1064 1.1021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 8 1 1 1 1 3 3 3 5 7 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 2 2 2 19 19 20 18 18 18 22 22 23 18 18 18 25 25 26 18 18 28 19 19 19 25 25 30 20 20 20 22 22 28 21 21 21 25 25 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 6 8 9 8 9 9 3 5 7 18 5 7 18 18 18 4 10 11 10 11 11 5 12 13 12 13 13 4 6 6 7 7 5 14 15 14 15 15 16 17 16 17 17 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 29 25 30 31 30 31 31 22 28 32 28 32 32 25 33 34 33 34 34 94.1111 112.9795 110.8207 117.5526 113.6604 107.3093 119.897 85.5054 111.4447 99.602 86.1292 110.8781 104.6662 163.2429 109.0388 93.5536 111.5852 113.4585 113.8192 116.0385 107.9504 91.9412 116.307 113.4865 114.5088 112.115 107.9618 88.3754 89.0973 121.9669 112.9808 112.8764 91.2286 113.8702 115.8787 112.6963 114.3958 108.1767 116.1351 115.887 117.2692 117.622 113.6026 111.0112 106.8073 113.6779 103.387 113.9008 107.1881 95.0581 113.6391 114.6427 111.8615 112.1618 108.977 90.5707 113.8016 113.4986 114.0907 114.6129 109.3575 105.8749 120.2687 119.1914 106.0486 110.9456 111.1034 111.7553 109.5177 107.5065 99.3192 97.8001 117.8479 111.9584 112.7655 115.3181 98.1304 118.1625 109.4947 110.6393 113.6765 106.8345 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 6 6 6 6 8 8 8 8 9 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 18 18 18 1 1 3 3 18 18 1 1 3 3 18 18 1 1 1 3 3 3 5 5 5 7 7 7 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 6 2 2 2 20 20 20 21 21 21 2 2 2 19 19 19 21 21 21 2 2 19 19 20 20 18 18 18 23 23 23 24 24 24 18 18 18 26 26 26 27 27 27 18 18 18 29 29 29 19 19 19 30 30 30 31 31 31 20 20 20 22 22 22 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 18 18 18 18 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 3 5 7 18 3 5 7 18 3 5 7 18 5 14 15 5 14 15 5 14 15 4 10 11 4 10 11 4 10 11 4 10 11 4 6 4 6 4 6 16 17 16 17 16 17 19 20 21 19 20 21 19 20 21 19 20 21 5 12 13 5 12 13 5 12 13 2 6 7 2 6 7 2 6 7 1 14 15 1 14 15 1 14 15 16 17 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 28 29 28 29 25 30 31 25 30 31 25 30 31 22 28 32 22 28 32 22 28 32 25 33 34 25 33 34 20 28 32 20 28 32 20 28 32 21 33 34 21 33 34 21 33 34 -84.6789 -1.7618 47.1958 162.1505 153.0309 -124.052 -75.0944 39.8603 32.5659 115.483 164.4407 -80.6047 1.9524 117.5167 -116.0549 120.5711 -123.8646 2.5639 -112.9174 2.6469 129.0753 82.3625 -35.0063 -157.2134 -0.1967 -117.5654 120.2274 -49.7559 -167.1246 70.6682 -167.1892 75.442 -46.7651 -120.2287 1.7873 0.1984 122.2144 131.1528 -106.8312 43.722 -179.0684 -179.9777 -42.7681 -65.2513 71.9583 163.2732 -84.6962 33.3073 38.744 150.7746 -91.2219 -90.0972 21.9334 139.9369 -79.9425 32.0881 150.0916 0.2173 118.8884 -114.961 115.7055 -125.6234 0.5273 -118.0932 0.5779 126.7286 -0.1975 -88.1185 51.557 -120.3828 151.6962 -68.6283 116.1747 28.2537 167.9293 -1.7687 -118.3651 117.5124 85.7521 -30.8442 -154.9667 -53.9609 -170.5572 65.3203 179.193 38.104 -37.3802 -178.4692 162.0265 -81.4349 44.8169 47.8335 164.3722 -69.3761 -68.1251 48.4136 174.6653 175.2541 58.4756 -67.4554 -67.5587 175.6628 49.7318 53.0755 -63.7029 170.366 -141.7981 79.344 89.6987 -49.1591 -24.0145 -162.8724 -10.1273 111.4113 -129.052 -128.1126 -6.5739 112.9628 109.084 -129.3774 -9.8407 54.6927 -59.1955 176.7112 171.2153 57.3272 -66.7662 -61.613 -175.5011 60.4055 -15.1935 103.5153 -133.9373 124.1968 -117.0944 5.453 -29.5185 72.8649 -155.1263 -150.5361 -48.1527 83.8561 90.4459 -167.1707 -35.1618 48.2865 -75.996 163.8006 -55.0966 -179.3792 60.4175 174.1881 49.9056 -70.2978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 310 A 296 A 490 310 939.7009024722 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 4 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.05100 0.00112 0.00184 0.00410 0.00432 0.00448 0.00753 0.01065 0.01287 0.01540 0.01635 0.01718 0.01849 0.01963 0.02041 0.02216 0.02294 0.02767 0.02929 0.03143 0.03164 0.03260 0.03325 0.03700 0.03744 0.03969 0.04129 0.04159 0.04201 0.04289 0.04312 0.04371 0.04468 0.04617 0.04696 0.04791 0.04835 0.04984 0.05104 0.05174 0.05392 0.05447 0.05572 0.06028 0.06031 0.06222 0.06427 0.06613 0.06833 0.07063 0.07494 0.08120 0.08426 0.08582 0.08904 0.09680 0.10589 0.11319 0.13893 0.15297 0.16611 0.19345 0.20546 0.21572 0.21779 0.22097 0.22564 0.22909 0.23326 0.23429 0.27242 0.27578 0.28621 0.29201 0.30612 0.32668 0.33310 0.33627 0.33699 0.33736 0.33866 0.33892 0.33928 0.33961 0.34093 0.34182 0.34437 0.34517 0.34609 0.34632 0.34674 0.34827 0.35244 0.35577 0.35672 0.36673 1.083196033e-13 0.00000000e+00 Linear search 1 0.00000044 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 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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 2.90623 2.92984 2.08444 2.07540 2.91252 3.18362 2.83106 4.25991 2.92409 2.07610 2.08131 2.89389 2.08199 2.07559 2.88401 2.78742 2.07524 2.08123 2.06783 2.06862 2.86026 2.88880 2.60160 3.00088 2.07703 2.08412 2.88836 2.07872 2.07976 2.89256 2.06972 2.97208 2.08065 2.08051 2.94892 2.08329 2.09047 2.08253 1.63607 1.97564 1.93683 2.05055 1.98403 1.87363 2.10112 1.49992 1.94816 1.73284 1.50887 1.93968 1.81717 2.85044 1.89791 1.62789 1.94852 1.98283 1.98563 2.02742 1.88388 1.60304 2.03088 1.98005 1.99974 1.95721 1.88397 1.54338 1.55380 2.13170 1.97110 1.96934 1.59267 1.98584 2.02464 1.96580 1.99783 1.88706 2.02926 2.02608 2.04692 2.05219 1.98285 1.93713 1.85934 1.99067 1.80538 1.98522 1.87030 1.66035 1.98387 1.99943 1.95265 1.95737 1.90180 1.58113 1.98656 1.98080 1.99116 2.00019 1.90843 1.84823 2.10195 2.08326 1.85004 1.93691 1.93937 1.95077 1.91145 1.87614 1.73416 1.70754 2.05734 1.95353 1.96839 2.01141 1.71268 2.05972 1.91188 1.93116 1.98508 1.86521 -1.48303 -0.02603 0.83829 2.83705 2.66930 -2.15689 -1.29256 0.70619 0.56130 2.01830 2.88263 -1.40180 0.02867 2.04425 -2.03323 2.09894 -2.16867 0.03703 -1.97591 0.03967 2.24537 1.44927 -0.59613 -2.73147 -0.00264 -2.04804 2.09981 -0.87560 -2.92100 1.22685 -2.91589 1.32190 -0.81344 -2.10618 0.02640 0.00266 2.13524 2.27360 -1.87701 0.74790 -3.13306 -3.13653 -0.73429 -1.14625 1.25598 2.85735 -1.47219 0.58740 0.68054 2.63420 -1.58941 -1.55503 0.39862 2.45820 -1.38857 0.56508 2.62466 0.00290 2.07481 -2.00686 2.01688 -2.19440 0.00712 -2.06285 0.00906 2.21058 -0.00265 -1.53613 0.90332 -2.10082 2.64888 -1.19485 2.02703 0.49355 2.93300 -0.02612 -2.05932 2.05878 1.50161 -0.53159 -2.69668 -0.93848 -2.97168 1.14642 3.12489 0.66297 -0.65198 -3.11390 2.82063 -1.42739 0.77498 0.83280 2.86797 -1.21285 -1.18974 0.84542 3.04779 3.06300 1.02467 -1.17314 -1.17691 3.06794 0.87014 0.92568 -1.11264 2.97274 -2.47262 1.37863 1.56475 -0.86719 -0.41932 -2.85126 -0.17462 1.94674 -2.24987 -2.23514 -0.11379 1.97279 1.90494 -2.25689 -0.17031 0.95447 -1.03303 3.08520 2.98872 1.00123 -1.16372 -1.07546 -3.06295 1.05528 -0.26473 1.80610 -2.33867 2.17635 -2.03600 0.10241 -0.51616 1.27162 -2.70962 -2.62859 -0.84081 1.46114 1.57742 -2.91799 -0.61604 0.84196 -1.32423 2.85941 -0.96335 -3.12954 1.05409 3.03973 0.87354 -1.22601 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 2.90623 2.92984 2.08444 2.07540 2.91252 3.18362 2.83106 4.25991 2.92409 2.07610 2.08131 2.89389 2.08199 2.07559 2.88401 2.78742 2.07524 2.08123 2.06783 2.06862 2.86026 2.88880 2.60160 3.00088 2.07703 2.08412 2.88836 2.07872 2.07976 2.89256 2.06972 2.97208 2.08065 2.08051 2.94892 2.08329 2.09047 2.08253 1.63607 1.97564 1.93684 2.05055 1.98403 1.87363 2.10112 1.49992 1.94816 1.73283 1.50887 1.93968 1.81717 2.85044 1.89791 1.62789 1.94852 1.98283 1.98563 2.02743 1.88388 1.60304 2.03088 1.98005 1.99974 1.95721 1.88397 1.54338 1.55380 2.13170 1.97110 1.96934 1.59267 1.98584 2.02464 1.96580 1.99783 1.88706 2.02926 2.02608 2.04692 2.05219 1.98285 1.93713 1.85934 1.99067 1.80538 1.98522 1.87030 1.66035 1.98388 1.99943 1.95265 1.95737 1.90180 1.58113 1.98656 1.98080 1.99116 2.00019 1.90843 1.84823 2.10195 2.08326 1.85004 1.93691 1.93937 1.95077 1.91145 1.87614 1.73416 1.70754 2.05734 1.95353 1.96839 2.01141 1.71268 2.05972 1.91188 1.93116 1.98508 1.86521 -1.48303 -0.02603 0.83829 2.83705 2.66930 -2.15689 -1.29256 0.70619 0.56130 2.01830 2.88263 -1.40180 0.02867 2.04425 -2.03323 2.09894 -2.16867 0.03703 -1.97591 0.03967 2.24537 1.44927 -0.59613 -2.73147 -0.00264 -2.04804 2.09981 -0.87560 -2.92100 1.22685 -2.91589 1.32190 -0.81344 -2.10618 0.02640 0.00266 2.13524 2.27360 -1.87701 0.74790 -3.13306 -3.13653 -0.73429 -1.14625 1.25598 2.85735 -1.47219 0.58740 0.68054 2.63419 -1.58941 -1.55503 0.39862 2.45820 -1.38857 0.56508 2.62466 0.00290 2.07481 -2.00686 2.01688 -2.19440 0.00712 -2.06285 0.00906 2.21058 -0.00265 -1.53613 0.90332 -2.10082 2.64888 -1.19485 2.02703 0.49355 2.93300 -0.02612 -2.05932 2.05878 1.50161 -0.53159 -2.69668 -0.93848 -2.97167 1.14642 3.12489 0.66297 -0.65198 -3.11390 2.82063 -1.42739 0.77498 0.83280 2.86797 -1.21285 -1.18974 0.84542 3.04779 3.06299 1.02467 -1.17314 -1.17691 3.06794 0.87014 0.92568 -1.11264 2.97274 -2.47262 1.37863 1.56475 -0.86719 -0.41932 -2.85126 -0.17462 1.94674 -2.24987 -2.23514 -0.11379 1.97279 1.90494 -2.25689 -0.17031 0.95447 -1.03303 3.08520 2.98872 1.00123 -1.16372 -1.07546 -3.06295 1.05528 -0.26473 1.80610 -2.33867 2.17635 -2.03600 0.10241 -0.51616 1.27162 -2.70962 -2.62859 -0.84081 1.46114 1.57742 -2.91799 -0.61604 0.84196 -1.32423 2.85941 -0.96335 -3.12954 1.05409 3.03973 0.87354 -1.22601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000002 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.060973e-14 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 18 18 18 19 19 19 20 20 20 21 21 22 22 22 25 25 28 28 2 6 8 9 3 5 7 18 4 10 11 5 12 13 6 7 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 25 30 31 28 32 33 34 1.5379 1.5504 1.103 1.0983 1.5412 1.6847 1.4981 2.2542 1.5474 1.0986 1.1014 1.5314 1.1017 1.0984 1.5262 1.475 1.0982 1.1013 1.0942 1.0947 1.5136 1.5287 1.3767 1.588 1.0991 1.1029 1.5285 1.1 1.1006 1.5307 1.0952 1.5728 1.101 1.101 1.5605 1.1024 1.1062 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 8 1 1 1 1 3 3 3 5 7 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 2 2 2 19 19 20 18 18 18 22 22 23 18 18 18 25 25 26 18 18 28 19 19 19 25 25 30 20 20 20 22 22 28 21 21 21 25 25 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 6 8 9 8 9 9 3 5 7 18 5 7 18 18 18 4 10 11 10 11 11 5 12 13 12 13 13 4 6 6 7 7 5 14 15 14 15 15 16 17 16 17 17 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 29 25 30 31 30 31 31 22 28 32 28 32 32 25 33 34 33 34 34 93.74 113.196 110.9725 117.4878 113.6766 107.3512 120.385 85.939 111.6212 99.2841 86.4519 111.1356 104.116 163.3182 108.7424 93.271 111.6422 113.6078 113.768 116.1629 107.9382 91.8476 116.3609 113.4484 114.5765 112.1398 107.9438 88.4291 89.0264 122.1372 112.9354 112.835 91.2535 113.7803 116.0036 112.6323 114.4672 108.1204 116.2682 116.0859 117.28 117.5818 113.609 110.9891 106.5323 114.057 103.4408 113.7447 107.1603 95.1309 113.6677 114.5586 111.8788 112.1488 108.965 90.5921 113.8215 113.4916 114.0851 114.6023 109.3453 105.8956 120.4331 119.362 105.9995 110.9767 111.1177 111.771 109.5178 107.495 99.3603 97.8346 117.8768 111.9289 112.7806 115.2451 98.1294 118.0133 109.5426 110.6472 113.737 106.8688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 6 6 6 6 8 8 8 8 9 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 18 18 18 1 1 3 3 18 18 1 1 3 3 18 18 1 1 1 3 3 3 5 5 5 7 7 7 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 6 2 2 2 20 20 20 21 21 21 2 2 2 19 19 19 21 21 21 2 2 19 19 20 20 18 18 18 23 23 23 24 24 24 18 18 18 26 26 26 27 27 27 18 18 18 29 29 29 19 19 19 30 30 30 31 31 31 20 20 20 22 22 22 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 18 18 18 18 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 3 5 7 18 3 5 7 18 3 5 7 18 5 14 15 5 14 15 5 14 15 4 10 11 4 10 11 4 10 11 4 10 11 4 6 4 6 4 6 16 17 16 17 16 17 19 20 21 19 20 21 19 20 21 19 20 21 5 12 13 5 12 13 5 12 13 2 6 7 2 6 7 2 6 7 1 14 15 1 14 15 1 14 15 16 17 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 28 29 28 29 25 30 31 25 30 31 25 30 31 22 28 32 22 28 32 22 28 32 25 33 34 25 33 34 20 28 32 20 28 32 20 28 32 21 33 34 21 33 34 21 33 -84.9716 -1.4917 48.0306 162.5508 152.9394 -123.5806 -74.0583 40.4618 32.1602 115.6401 165.1624 -80.3174 1.6429 117.127 -116.4957 120.2604 -124.2555 2.1218 -113.2114 2.2726 128.65 83.0369 -34.1558 -156.5015 -0.1512 -117.3439 120.3104 -50.1684 -167.3612 70.2931 -167.0682 75.7391 -46.6066 -120.6751 1.5124 0.1526 122.34 130.2677 -107.5448 42.8515 -179.5109 -179.7097 -42.072 -65.6752 71.9625 163.7139 -84.3501 33.6554 38.9923 150.9283 -91.0663 -89.0969 22.8391 140.8445 -79.5595 32.3765 150.382 0.1661 118.8777 -114.9843 115.5585 -125.7298 0.4081 -118.1928 0.5189 126.6568 -0.1517 -88.014 51.7565 -120.3679 151.7698 -68.4597 116.1403 28.2781 168.0486 -1.4968 -117.9905 117.9592 86.0356 -30.4581 -154.5084 -53.7707 -170.2644 65.6853 179.0431 37.9853 -37.3554 -178.4132 161.6102 -81.7835 44.403 47.7162 164.3225 -69.4911 -68.1671 48.4392 174.6256 175.4967 58.7092 -67.2158 -67.4322 175.7803 49.8553 53.0378 -63.7497 170.3253 -141.6704 78.99 89.6533 -49.6863 -24.0253 -163.3649 -10.0049 111.5398 -128.908 -128.0643 -6.5195 113.0327 109.1447 -129.3105 -9.7583 54.6869 -59.1881 176.7692 171.2413 57.3663 -66.6764 -61.6193 -175.4944 60.463 -15.1679 103.482 -133.9961 124.6958 -116.6543 5.8677 -29.574 72.8585 -155.2498 -150.6071 -48.1746 83.717 90.3793 -167.1882 -35.2966 48.2408 -75.8728 163.8319 -55.1961 -179.3097 60.395 174.1637 50.0501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0312075836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4457,1.406,-.4748;1.202,-.0446,-.0238;1.6883,-1.2148,-.9027;3.134,-1.1501,-.3571;2.7865,.0154,.5724;2.8778,1.4669,.1157;1.6025,-.2487,1.4079;.6985,2.1126,-.0752;1.4167,1.4845,-1.5698;1.6067,-.9779,-1.9724;1.1446,-2.1551,-.7209;3.5022,-2.0515,.1582;3.8759,-.8668,-1.1158;3.662,1.626,-.6362;3.0313,2.1914,.9307;1.2992,.5343,2.1095;1.474,-1.2625,1.8002;-1.0088,-.1117,-.1729;-1.5093,-1.5404,-.1775;-1.5577,.4515,1.1387;-1.5173,.6601,-1.191;-3.0049,-1.1659,.2023;-1.4463,-2.0262,-1.1614;-1.0399,-2.1946,.5763;-2.9845,.3557,.6004;-1.227,1.4783,1.3538;-1.3529,-.188,2.0107;-2.8046,1.2816,-.6425;-1.4983,.2945,-2.2233;-3.6852,-1.3578,-.6419;-3.359,-1.7647,1.0557;-3.81,.6306,1.2776;-2.7821,2.3447,-.3369;-3.6087,1.1812,-1.3894; 0.000000 1.538538 0.000000 2.666585 1.542168 0.000000 3.065637 2.250775 1.546619 0.000000 2.197396 1.694092 2.212577 1.530712 0.000000 1.550274 2.261070 3.105389 2.671653 1.524420 0.000000 2.511375 1.500587 2.505891 2.504651 1.472967 2.497855 0.000000 1.103214 2.215733 3.568700 4.081184 3.029449 2.280933 2.931238 0.000000 1.098183 2.184999 2.793702 3.370551 2.936623 2.230655 3.450318 1.773138 0.000000 2.819914 2.198119 1.098589 2.229641 2.975659 3.457259 3.457993 3.738323 2.502321 0.000000 3.582273 2.223348 1.101278 2.258366 3.013221 4.101520 2.894061 4.339185 3.747138 1.779171 0.000000 4.072436 3.058098 2.261847 1.101672 2.226176 3.573646 2.901890 5.025423 4.454036 3.047074 2.518312 0.000000 3.388635 3.003062 2.225349 1.098285 2.194336 2.821167 3.452448 4.478327 3.432538 2.428009 3.045602 1.779372 0.000000 2.233114 3.036073 3.469365 2.839545 2.195751 1.098058 3.454602 3.055187 2.435781 3.576271 4.543223 3.765682 2.547465 0.000000 2.259699 3.042530 4.094736 3.582498 2.218836 1.101202 2.867572 2.541631 3.059207 4.527847 5.017853 4.338288 3.775450 1.781231 0.000000 2.731261 2.212606 3.504869 3.505387 2.200879 2.708638 1.094221 2.761287 3.801793 4.363821 3.907403 3.917563 4.359453 3.783305 2.671199 0.000000 3.506799 2.210082 2.711834 2.724390 2.205250 3.501125 1.094683 3.938262 4.348129 3.785628 2.694656 2.726238 3.798518 4.366566 3.887221 1.831624 0.000000 2.901547 2.216773 3.003911 4.274906 3.869874 4.204832 3.055501 2.805660 3.222151 3.290784 3.018687 4.921516 5.031829 5.005069 4.779539 3.309604 3.373676 0.000000 4.183469 3.100319 3.294926 4.663173 4.630017 5.326928 3.723603 4.269498 4.432793 3.639705 2.777824 5.048709 5.507688 6.081022 5.980871 4.174063 3.590140 1.513776 0.000000 3.540442 3.035365 4.180958 5.178313 4.402652 4.663823 3.248003 3.053391 4.153337 4.662154 4.189835 5.729699 6.028679 5.636983 4.912144 3.018526 3.544990 1.529316 2.387952 0.000000 3.138240 3.041953 3.724818 5.060352 4.695585 4.655665 4.160908 2.874770 3.071089 3.612942 3.902826 5.862507 5.605715 5.297769 5.247460 4.340750 4.646737 1.375133 2.422659 2.339384 0.000000 5.184677 4.359620 4.821771 6.164387 5.922265 6.445561 4.850029 4.953841 5.451204 5.102119 4.364512 6.567260 7.012305 7.276390 6.945310 5.005395 4.756431 2.288365 1.587847 2.363744 2.736535 0.000000 4.540398 3.497756 3.248233 4.732228 5.009120 5.703557 4.365322 4.786371 4.548472 3.328292 2.631238 5.121514 5.447224 6.301534 6.497199 4.979291 4.228833 2.198614 1.099127 3.382617 2.687431 2.242560 0.000000 4.499742 3.163671 3.254332 4.402733 4.418794 5.382124 3.385322 4.690251 4.916982 3.870512 2.540926 4.563567 5.365777 6.178627 5.994753 3.907610 2.947305 2.213766 1.103071 2.754352 3.391325 2.249321 1.792589 0.000000 4.678226 4.251660 5.153727 6.373442 5.781144 5.986350 4.696572 4.136143 5.035365 5.429299 5.009915 6.933105 7.176725 6.878932 6.298293 4.545309 4.892522 2.172571 2.525150 1.527974 2.335511 1.572953 3.338208 3.207220 0.000000 3.239132 3.180723 4.565475 5.371606 4.342703 4.287442 3.315316 2.480285 3.941645 5.012634 4.809399 6.021188 6.134992 5.280585 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1.106227 3.065182 3.823110 4.377011 2.569102 0.000000 5.180252 5.189965 5.861344 7.240646 6.824460 6.704878 6.114522 4.644504 5.071548 5.704457 5.861060 7.990644 7.800055 7.359768 7.153027 6.093770 6.503821 3.150228 3.643525 3.337609 2.164711 2.899614 3.873105 4.674503 2.243688 3.646469 4.305213 1.102030 2.439920 2.648115 3.837015 2.730215 1.773619 0.000000 C14H20 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4596,-1.4116,-.4693;-1.225,.0413,-.0231;-1.6983,1.2136,-.9047;-3.1451,1.1559,-.3589;-2.8011,-.0124,.5694;-2.8951,-1.466,.1141;-1.6162,.2494,1.408;-.7168,-2.117,-.0602;-1.4248,-1.4973,-1.5636;-1.6186,.9744,-1.974;-1.1484,2.1508,-.7248;-3.5098,2.0588,.1565;-3.8878,.8764,-1.1183;-3.6751,-1.6221,-.643;-3.0583,-2.1894,.9283;-1.3162,-.5339,2.1108;-1.4866,1.2632,1.7999;1.0229,.1105,-.1769;1.5227,1.5392,-.1765;1.5664,-.4564,1.1346;1.5396,-.6572,-1.1963;3.0169,1.1668,.2113;1.4642,2.0274,-1.1595;1.0478,2.1907,.576;2.9962,-.3559,.604;1.2367,-1.4847,1.3446;1.356,.1794,2.0079;2.8253,-1.2773,-.6438;1.5194,-.294,-2.2294;3.7024,1.3629,-.6277;3.3645,1.7632,1.069;3.8189,-.6327,1.2837;2.8012,-2.3415,-.3425;3.6333,-1.1734,-1.386; 1.5383768 0.4655900 0.4306149 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. 1 0.1084 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10217 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.45D+02 7.97D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.37D+01 5.97D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.06D+00 2.28D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.51D-02 3.70D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.46D-04 1.73D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.46D-06 1.54D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.22D-08 1.96D-05. 47 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.34D-10 1.23D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.78D-12 9.16D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.52D-14 8.26D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 768 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.234 -9.763 135.282 -16.185 5.043 129.365 218.013 -12.364 156.521 -26.625 9.588 163.314 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 C C C C C C C H H H H H H H H H H C C C C C H H C H H C H H H H H H 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 1 1 1 1 0.02744 0.00679 0.02271 -0.01131 0.03395 -0.00967 -0.00210 0.00014 -0.00036 -0.00019 0.00008 0.00124 0.00013 0.00013 0.00119 0.00031 0.00037 0.09595 -0.03117 -0.00296 -0.08552 0.01651 0.00029 0.00040 0.00919 0.00054 0.00009 0.01978 0.00275 -0.00022 0.00050 0.00008 -0.00514 -0.00193 15.42371 3.81884 12.76333 -6.35838 19.08374 -5.43758 -1.18172 0.32250 -0.79699 -0.41367 0.18620 2.78207 0.28690 0.28842 2.65370 0.68776 0.83049 53.93263 -17.51788 -1.66474 -48.07132 9.27844 0.64636 0.89935 5.16534 1.21587 0.21046 11.11584 6.14555 -0.48176 1.12718 0.18024 -11.49509 -4.31175 5.50356 1.36266 4.55427 -2.26883 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-0.2694 0.4898 -0.5549 -0.503 0.6627 -0.0072 -0.0038 0.0111 -0.971 -0.512 1.484 -0.347 -0.183 0.529 -0.324 -0.171 0.495 3 C 13 0.9763 -0.0803 -0.201 0.2136 0.5087 0.834 -0.0353 0.8572 -0.5138 -0.0032 0.001 0.0023 -0.436 0.13 0.306 -0.156 0.046 0.109 -0.145 0.043 0.102 4 C 13 0.6392 0.1707 0.7499 -0.0756 0.9843 -0.1596 0.7653 -0.0453 -0.642 -0.1042 -0.1026 0.2068 -13.987 -13.768 27.755 -4.991 -4.913 9.904 -4.666 -4.593 9.258 5 C 13 0.932 -0.0073 -0.3623 0.358 -0.135 0.9239 0.0556 0.9908 0.1232 -0.003 8.0E-4 0.0022 -0.401 0.105 0.296 -0.143 0.037 0.106 -0.134 0.035 0.099 6 C 13 -0.2837 0.9156 -0.285 0.7606 0.3958 0.5146 -0.5839 0.0708 0.8087 -0.0061 -0.0054 0.0116 -0.821 -0.729 1.55 -0.293 -0.26 0.553 -0.274 -0.243 0.517 7 C 13 0.7237 0.3536 -0.5927 0.5966 0.1111 0.7948 -0.3469 0.9288 0.1305 -0.0039 0.0011 0.0028 -2.067 0.595 1.472 -0.738 0.212 0.525 -0.689 0.199 0.491 8 H 1 0.9751 0.2037 0.088 -0.143 0.8801 -0.4528 -0.1697 0.4289 0.8873 -0.0032 4.0E-4 0.0029 -1.728 0.188 1.539 -0.616 0.067 0.549 -0.576 0.063 0.514 9 H 1 -0.6594 0.7402 -0.1311 0.7007 0.6684 0.2496 -0.2723 -0.0727 0.9594 -0.0021 2.0E-4 0.0019 -1.126 0.086 1.04 -0.402 0.031 0.371 -0.376 0.029 0.347 10 H 1 -0.59 0.6689 0.4522 0.4766 -0.1635 0.8638 0.6517 0.7251 -0.2224 -9.0E-4 -2.0E-4 0.0011 -0.465 -0.126 0.591 -0.166 -0.045 0.211 -0.155 -0.042 0.197 11 H 1 -0.1573 0.3472 0.9245 0.9702 0.2291 0.079 -0.1844 0.9093 -0.3729 -0.0017 -0.0011 0.0029 -0.927 -0.606 1.533 -0.331 -0.216 0.547 -0.309 -0.202 0.511 12 H 1 0.4291 0.8442 0.3213 0.836 -0.2366 -0.495 0.3419 -0.481 0.8073 -0.0017 -0.0012 0.003 -0.92 -0.661 1.58 -0.328 -0.236 0.564 -0.307 -0.22 0.527 13 H 1 0.8447 -0.4571 0.2786 -0.476 -0.4034 0.7814 0.2448 0.7926 0.5584 -0.0019 -0.0012 0.0031 -1.007 -0.654 1.66 -0.359 -0.233 0.592 -0.336 -0.218 0.554 14 H 1 -0.3741 -0.0029 0.9274 0.9274 0.0014 0.3741 -0.0023 1.0 0.0022 -0.0018 -0.0012 0.0031 -0.968 -0.665 1.633 -0.346 -0.237 0.583 -0.323 -0.222 0.545 15 H 1 0.542 0.8148 -0.2056 -0.3838 0.4576 0.8021 0.7476 -0.3558 0.5608 -0.0014 -0.0012 0.0026 -0.766 -0.633 1.399 -0.273 -0.226 0.499 -0.256 -0.211 0.467 16 H 1 -0.699 0.7151 0.0088 -0.244 -0.25 0.937 0.6723 0.6528 0.3492 -0.0017 -8.0E-4 0.0025 -0.886 -0.453 1.34 -0.316 -0.162 0.478 -0.296 -0.151 0.447 17 H 1 -0.0152 0.7043 0.7098 0.008 0.7099 -0.7043 0.9999 0.005 0.0164 -0.1223 -0.1059 0.2282 -16.412 -14.214 30.626 -5.856 -5.072 10.928 -5.475 -4.741 10.216 18 C 13 0.3254 0.9216 0.2117 -0.4751 -0.0342 0.8793 0.8176 -0.3867 0.4267 -0.0203 0.0097 0.0105 -2.719 1.305 1.414 -0.97 0.466 0.505 -0.907 0.435 0.472 19 C 13 0.0589 0.614 0.7871 0.9983 -0.0347 -0.0476 -0.002 0.7886 -0.615 -0.0032 3.0E-4 0.0029 -0.425 0.034 0.391 -0.152 0.012 0.14 -0.142 0.011 0.13 20 C 13 0.6605 0.7503 0.0279 0.568 -0.5235 0.6351 -0.4911 0.4036 0.772 -0.3173 0.1504 0.1669 -42.58 20.179 22.401 -15.194 7.2 7.993 -14.203 6.731 7.472 21 C 13 -0.0674 0.6298 0.7738 0.1614 0.7722 -0.6145 0.9846 -0.0835 0.1537 -0.0089 -0.0043 0.0131 -1.189 -0.571 1.759 -0.424 -0.204 0.628 -0.397 -0.19 0.587 22 C 13 -0.2365 0.933 0.2713 0.174 -0.2341 0.9565 0.9559 0.2734 -0.107 -0.0018 -2.0E-4 0.0021 -0.973 -0.129 1.102 -0.347 -0.046 0.393 -0.324 -0.043 0.367 23 H 1 -0.5938 0.2549 0.7632 0.692 -0.3223 0.646 0.4107 0.9117 0.015 -0.0027 6.0E-4 0.002 -1.427 0.334 1.093 -0.509 0.119 0.39 -0.476 0.111 0.365 24 H 1 0.0812 0.5318 0.8429 -0.0062 0.846 -0.5332 0.9967 -0.0381 -0.072 -0.0136 0.0032 0.0104 -1.823 0.433 1.39 -0.65 0.155 0.496 -0.608 0.145 0.464 25 C 13 -0.0909 0.2554 0.9626 0.9062 0.422 -0.0263 -0.4129 0.8699 -0.2698 -0.0031 3.0E-4 0.0027 -1.643 0.176 1.467 -0.586 0.063 0.523 -0.548 0.059 0.489 26 H 1 -0.3362 0.8786 0.3392 0.7961 0.4575 -0.3962 0.5033 -0.1369 0.8532 -0.0016 -1.0E-4 0.0018 -0.868 -0.079 0.947 -0.31 -0.028 0.338 -0.29 -0.026 0.316 27 H 1 0.7659 0.5732 0.2912 -0.0717 -0.374 0.9247 -0.6389 0.7291 0.2454 -0.0098 0.0012 0.0086 -1.314 0.159 1.155 -0.469 0.057 0.412 -0.438 0.053 0.385 28 C 13 0.0114 -0.4467 0.8946 0.698 0.6442 0.3128 0.716 -0.6209 -0.3191 -0.0209 4.0E-4 0.0205 -11.13 0.213 10.917 -3.971 0.076 3.895 -3.713 0.071 3.642 29 H 1 0.4372 0.7948 0.4208 -0.5496 0.6065 -0.5745 0.7119 -0.0199 -0.702 -0.0025 2.0E-4 0.0022 -1.32 0.119 1.2 -0.471 0.043 0.428 -0.44 0.04 0.4 30 H 1 -0.1026 0.8475 -0.5208 -0.4504 0.4272 0.784 0.8869 0.315 0.3378 -7.0E-4 -0.0 7.0E-4 -0.362 -0.009 0.37 -0.129 -0.003 0.132 -0.121 -0.003 0.123 31 H 1 0.4204 0.2244 0.8791 -0.3692 0.9274 -0.0601 0.8288 0.2993 -0.4727 -0.0013 5.0E-4 8.0E-4 -0.713 0.271 0.442 -0.254 0.097 0.158 -0.238 0.09 0.147 32 H 1 0.6062 -0.5874 0.5361 -0.5666 0.154 0.8095 0.558 0.7945 0.2394 -0.0047 0.0022 0.0026 -2.526 1.158 1.367 -0.901 0.413 0.488 -0.842 0.386 0.456 33 H 1 -2.55808297e-01 2.59895921e-01 7.61902195e-02 2.16234069e+02 -9.76261097e+00 1.35281948e+02 -1.61848156e+01 5.04339238e+00 1.29365193e+02 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 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 1 1 6 1 1 6 1 1 1 1 1 1 -0.000005559 -0.000055413 0.000025858 -0.004520163 -0.000282662 -0.000869535 -0.000107417 0.000190328 0.000085225 -0.000001937 0.000365253 0.000156035 0.003532771 -0.000076857 0.001236854 -0.000133841 -0.000238423 -0.000097343 -0.000213392 0.000089217 -0.000666461 0.000173413 0.000017929 0.000049615 0.000033291 0.000043370 -0.000030415 0.000001158 -0.000012898 -0.000020378 0.000015682 0.000030995 0.000039071 -0.000055132 0.000001894 0.000012724 0.000012327 -0.000004052 -0.000006577 0.000000591 0.000010508 -0.000009961 -0.000022089 -0.000022015 0.000015215 0.000023760 0.000025265 -0.000019061 0.000037035 -0.000009825 -0.000012972 0.006120108 -0.003233672 0.004468037 -0.001526575 0.000865601 0.000034793 0.000074867 -0.000113165 -0.000115926 -0.002544032 0.003248807 -0.003427797 -0.000333203 -0.000266510 -0.000044735 0.000029875 -0.000011514 -0.000009297 0.000056248 0.000236484 -0.000048438 -0.000023965 -0.000113812 0.000083365 -0.000010750 0.000046074 0.000023549 0.000023971 0.000016120 -0.000031536 -0.000845802 -0.001077015 -0.000596836 0.000176767 0.000292934 -0.000141513 -0.000099933 -0.000004107 0.000048762 -0.000102730 0.000029613 -0.000032019 0.000074053 0.000053767 -0.000131011 0.000356551 -0.000134321 -0.000083879 -0.000195948 0.000092100 0.000116586 0.006120108 0.001166523 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.0757 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10217 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.38D+02 7.72D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.21D+01 6.21D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 9.46D-01 2.08D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.12D-02 3.58D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.13D-04 1.81D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.08D-06 1.37D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.89D-08 1.87D-05. 47 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.08D-10 1.13D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.61D-12 9.19D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.40D-14 8.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 768 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0681 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10217 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.37D+02 7.72D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.20D+01 6.28D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 9.30D-01 2.04D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.04D-02 3.53D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.07D-04 1.80D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.00D-06 1.32D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.83D-08 1.82D-05. 46 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.04D-10 1.13D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.58D-12 9.73D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.38D-14 8.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.05D-14 Solved reduced A of dimension 767 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -544.589772062891 -544.652892287573 -0.063120224682 -544.718186466750 -0.065294179177 -544.742096406038 -0.023909939288 -544.745453414851 -0.003357008813 -544.747987169656 -0.002533754804 -544.748901601601 -0.000914431946 -544.749477062930 -0.000575461329 -544.749882013644 -0.000404950714 -544.750198802209 -0.000316788565 -544.750379119170 -0.000180316961 -544.750461601172 -0.000082482002 -544.750513270820 -0.000051669648 -544.750560198375 -0.000046927555 -544.750578458184 -0.000018259810 -544.750582736427 -0.000004278243 -544.750584040011 -0.000001303584 -544.750584434576 -0.000000394565 -544.750584585786 -0.000000151209 -544.750584615617 -0.000000029831 -544.750584619458 -0.000000003841 -544.750584619897 -0.000000000439 -544.750584619919 -0.000000000023 -544.750584619922 -0.000000000003 -544.750584619919 0.000000000003 -544.750584620 25 0.0680 5.380407257383e+02 -3.133160070939e+03 1.112832063730e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221025182 LenY= 3220928641 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.0680 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10217 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.37D+02 7.72D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.20D+01 6.28D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 9.29D-01 2.03D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.04D-02 3.53D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.07D-04 1.80D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 2.99D-06 1.32D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.83D-08 1.82D-05. 46 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.04D-10 1.14D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.58D-12 9.74D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.38D-14 8.65D-09. InvSVY: IOpt=1 It= 1 EMax= 4.37D-15 Solved reduced A of dimension 767 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.18 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -544.7505846 0.067989 0. 0.001036 8.517E-9 1.018E-6 0.30382 0.3161567 -544.4344279 -544.4334838 -544.4853773 C01 [X(C14H20)] 0.1991237 -0.2528614 0.0623248 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AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4597,1.4124,-.467;1.2251,-.0409,-.022;1.7,-1.2125,-.9037;3.1461,-1.1546,-.3561;2.8005,.013,.5725;2.8944,1.4669,.1181;1.6146,-.2497,1.4094;.7161,2.1172,-.0585;1.4261,1.4987,-1.5613;1.6214,-.9727,-1.973;1.1502,-2.15,-.7251;3.5105,-2.0576,.1592;3.8896,-.8743,-1.1144;3.6753,1.6238,-.6379;3.0564,2.1899,.933;1.3135,.533,2.1124;1.4849,-1.2638,1.8006;-1.0226,-.1109,-.1786;-1.5218,-1.5398,-.1797;-1.5678,.455,1.1326;-1.5383,.6572,-1.1981;-3.0166,-1.1683,.2065;-1.4619,-2.0274,-1.1629;-1.0476,-2.1916,.5731;-2.997,.3543,.6002;-1.2388,1.4832,1.3436;-1.3583,-.1813,2.0058;-2.825,1.2765,-.6468;-1.5167,.2946,-2.2314;-3.701,-1.3642,-.6334;-3.365,-1.7653,1.0635;-3.8206,.6303,1.2791;-2.8017,2.3404,-.3449;-3.632,1.1726,-1.3901; Gaussian 16 GINC-N6034 ZW519 K-TS-ABO-fo_tight_redo ES64L-G16RevC.02 96 C1[X(C14H20)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4597,1.4124,-.467;1.2251,-.0409,-.022;1.7,-1.2125,-.9037;3.1461,-1.1546,-.3561;2.8005,.013,.5725;2.8944,1.4669,.1181;1.6146,-.2497,1.4094;.7161,2.1172,-.0585;1.4261,1.4987,-1.5613;1.6214,-.9727,-1.973;1.1502,-2.15,-.7251;3.5105,-2.0576,.1592;3.8896,-.8743,-1.1144;3.6753,1.6238,-.6379;3.0564,2.1899,.933;1.3135,.533,2.1124;1.4849,-1.2638,1.8006;-1.0226,-.1109,-.1786;-1.5218,-1.5398,-.1797;-1.5678,.455,1.1326;-1.5383,.6572,-1.1981;-3.0166,-1.1683,.2065;-1.4619,-2.0274,-1.1629;-1.0476,-2.1916,.5731;-2.997,.3543,.6002;-1.2388,1.4832,1.3436;-1.3583,-.1813,2.0058;-2.825,1.2765,-.6468;-1.5167,.2946,-2.2314;-3.701,-1.3642,-.6334;-3.365,-1.7653,1.0635;-3.8206,.6303,1.2791;-2.8016,2.3404,-.3449;-3.632,1.1726,-1.3901; K-TS-ABO-fo_tight_redo Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9542670.1.houk_pod_xgold.q/Gau-19447.chk" 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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 18 18 18 19 19 19 20 20 20 21 21 22 22 22 25 25 28 28 2 6 8 9 3 5 7 18 4 10 11 5 12 13 6 7 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 25 30 31 28 32 33 34 1.5379 1.5504 1.103 1.0983 1.5412 1.6847 1.4981 2.2542 1.5474 1.0986 1.1014 1.5314 1.1017 1.0984 1.5262 1.475 1.0982 1.1013 1.0942 1.0947 1.5136 1.5287 1.3767 1.588 1.0991 1.1029 1.5285 1.1 1.1006 1.5307 1.0952 1.5728 1.101 1.101 1.5605 1.1024 1.1062 1.102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 6 6 8 1 1 1 1 3 3 3 5 7 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 2 2 2 19 19 20 18 18 18 22 22 23 18 18 18 25 25 26 18 18 28 19 19 19 25 25 30 20 20 20 22 22 28 21 21 21 25 25 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 6 8 9 8 9 9 3 5 7 18 5 7 18 18 18 4 10 11 10 11 11 5 12 13 12 13 13 4 6 6 7 7 5 14 15 14 15 15 16 17 16 17 17 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 29 25 30 31 30 31 31 22 28 32 28 32 32 25 33 34 33 34 34 93.74 113.196 110.9725 117.4878 113.6766 107.3512 120.385 85.939 111.6212 99.2841 86.4519 111.1356 104.116 163.3182 108.7424 93.271 111.6422 113.6078 113.768 116.1629 107.9382 91.8476 116.3609 113.4484 114.5765 112.1398 107.9438 88.4291 89.0264 122.1372 112.9354 112.835 91.2535 113.7803 116.0036 112.6323 114.4672 108.1204 116.2682 116.0859 117.28 117.5818 113.609 110.9891 106.5323 114.057 103.4408 113.7447 107.1603 95.1309 113.6677 114.5586 111.8788 112.1488 108.965 90.5921 113.8215 113.4916 114.0851 114.6023 109.3453 105.8956 120.4331 119.362 105.9995 110.9767 111.1177 111.771 109.5178 107.495 99.3603 97.8346 117.8768 111.9289 112.7806 115.2451 98.1294 118.0133 109.5426 110.6472 113.737 106.8688 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 6 6 6 6 8 8 8 8 9 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 18 18 18 1 1 3 3 18 18 1 1 3 3 18 18 1 1 1 3 3 3 5 5 5 7 7 7 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 6 2 2 2 20 20 20 21 21 21 2 2 2 19 19 19 21 21 21 2 2 19 19 20 20 18 18 18 23 23 23 24 24 24 18 18 18 26 26 26 27 27 27 18 18 18 29 29 29 19 19 19 30 30 30 31 31 31 20 20 20 22 22 22 32 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 18 18 18 18 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 3 5 7 18 3 5 7 18 3 5 7 18 5 14 15 5 14 15 5 14 15 4 10 11 4 10 11 4 10 11 4 10 11 4 6 4 6 4 6 16 17 16 17 16 17 19 20 21 19 20 21 19 20 21 19 20 21 5 12 13 5 12 13 5 12 13 2 6 7 2 6 7 2 6 7 1 14 15 1 14 15 1 14 15 16 17 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 28 29 28 29 25 30 31 25 30 31 25 30 31 22 28 32 22 28 32 22 28 32 25 33 34 25 33 34 20 28 32 20 28 32 20 28 32 21 33 34 21 33 34 21 33 34 -84.9716 -1.4917 48.0306 162.5508 152.9394 -123.5806 -74.0583 40.4618 32.1602 115.6401 165.1624 -80.3174 1.6429 117.127 -116.4957 120.2604 -124.2555 2.1218 -113.2114 2.2726 128.65 83.0369 -34.1558 -156.5015 -0.1512 -117.3439 120.3104 -50.1684 -167.3612 70.2931 -167.0682 75.7391 -46.6066 -120.6751 1.5124 0.1526 122.34 130.2677 -107.5448 42.8515 -179.5109 -179.7097 -42.072 -65.6752 71.9625 163.7139 -84.3501 33.6554 38.9923 150.9283 -91.0663 -89.0969 22.8391 140.8445 -79.5595 32.3765 150.382 0.1661 118.8777 -114.9843 115.5585 -125.7298 0.4081 -118.1928 0.5189 126.6568 -0.1517 -88.014 51.7565 -120.3679 151.7698 -68.4597 116.1403 28.2781 168.0486 -1.4968 -117.9905 117.9592 86.0356 -30.4581 -154.5084 -53.7707 -170.2644 65.6853 179.0431 37.9853 -37.3554 -178.4132 161.6102 -81.7835 44.403 47.7162 164.3225 -69.4911 -68.1671 48.4392 174.6256 175.4967 58.7092 -67.2158 -67.4322 175.7803 49.8553 53.0378 -63.7497 170.3253 -141.6704 78.99 89.6533 -49.6863 -24.0253 -163.3649 -10.0049 111.5398 -128.908 -128.0643 -6.5195 113.0327 109.1447 -129.3105 -9.7583 54.6869 -59.1881 176.7692 171.2413 57.3663 -66.6764 -61.6193 -175.4944 60.463 -15.1679 103.482 -133.9961 124.6958 -116.6543 5.8677 -29.574 72.8585 -155.2498 -150.6071 -48.1746 83.717 90.3793 -167.1882 -35.2966 48.2408 -75.8728 163.8319 -55.1961 -179.3097 60.395 174.1637 50.0501 -70.2452 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.05100 0.00112 0.00184 0.00410 0.00432 0.00448 0.00753 0.01065 0.01287 0.01540 0.01635 0.01718 0.01849 0.01963 0.02041 0.02216 0.02294 0.02767 0.02929 0.03143 0.03164 0.03260 0.03325 0.03700 0.03744 0.03969 0.04129 0.04159 0.04201 0.04289 0.04312 0.04371 0.04468 0.04617 0.04696 0.04791 0.04835 0.04984 0.05104 0.05174 0.05392 0.05447 0.05572 0.06028 0.06031 0.06222 0.06427 0.06613 0.06833 0.07063 0.07494 0.08120 0.08426 0.08582 0.08904 0.09680 0.10589 0.11319 0.13893 0.15297 0.16611 0.19345 0.20546 0.21572 0.21779 0.22097 0.22564 0.22909 0.23326 0.23429 0.27242 0.27578 0.28621 0.29201 0.30612 0.32668 0.33310 0.33627 0.33699 0.33736 0.33866 0.33892 0.33928 0.33961 0.34093 0.34182 0.34437 0.34517 0.34609 0.34632 0.34674 0.34827 0.35244 0.35577 0.35672 0.36673 R8 R6 R23 D109 D110 1 0.67226 -0.29299 -0.20317 0.12315 0.11269 D40 D23 D43 D9 D103 Angle between quadratic step and forces= 90.00 degrees. 1 0.00000044 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 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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 2.90623 2.92984 2.08444 2.07540 2.91252 3.18362 2.83106 4.25991 2.92409 2.07610 2.08131 2.89389 2.08199 2.07559 2.88401 2.78742 2.07524 2.08123 2.06783 2.06862 2.86026 2.88880 2.60160 3.00088 2.07703 2.08412 2.88836 2.07872 2.07976 2.89256 2.06972 2.97208 2.08065 2.08051 2.94892 2.08329 2.09047 2.08253 1.63607 1.97564 1.93683 2.05055 1.98403 1.87363 2.10112 1.49992 1.94816 1.73284 1.50887 1.93968 1.81717 2.85044 1.89791 1.62789 1.94852 1.98283 1.98563 2.02742 1.88388 1.60304 2.03088 1.98005 1.99974 1.95721 1.88397 1.54338 1.55380 2.13170 1.97110 1.96934 1.59267 1.98584 2.02464 1.96580 1.99783 1.88706 2.02926 2.02608 2.04692 2.05219 1.98285 1.93713 1.85934 1.99067 1.80538 1.98522 1.87030 1.66035 1.98387 1.99943 1.95265 1.95737 1.90180 1.58113 1.98656 1.98080 1.99116 2.00019 1.90843 1.84823 2.10195 2.08326 1.85004 1.93691 1.93937 1.95077 1.91145 1.87614 1.73416 1.70754 2.05734 1.95353 1.96839 2.01141 1.71268 2.05972 1.91188 1.93116 1.98508 1.86521 -1.48303 -0.02603 0.83829 2.83705 2.66930 -2.15689 -1.29256 0.70619 0.56130 2.01830 2.88263 -1.40180 0.02867 2.04425 -2.03323 2.09894 -2.16867 0.03703 -1.97591 0.03967 2.24537 1.44927 -0.59613 -2.73147 -0.00264 -2.04804 2.09981 -0.87560 -2.92100 1.22685 -2.91589 1.32190 -0.81344 -2.10618 0.02640 0.00266 2.13524 2.27360 -1.87701 0.74790 -3.13306 -3.13653 -0.73429 -1.14625 1.25598 2.85735 -1.47219 0.58740 0.68054 2.63420 -1.58941 -1.55503 0.39862 2.45820 -1.38857 0.56508 2.62466 0.00290 2.07481 -2.00686 2.01688 -2.19440 0.00712 -2.06285 0.00906 2.21058 -0.00265 -1.53613 0.90332 -2.10082 2.64888 -1.19485 2.02703 0.49355 2.93300 -0.02612 -2.05932 2.05878 1.50161 -0.53159 -2.69668 -0.93848 -2.97168 1.14642 3.12489 0.66297 -0.65198 -3.11390 2.82063 -1.42739 0.77498 0.83280 2.86797 -1.21285 -1.18974 0.84542 3.04779 3.06300 1.02467 -1.17314 -1.17691 3.06794 0.87014 0.92568 -1.11264 2.97274 -2.47262 1.37863 1.56475 -0.86719 -0.41932 -2.85126 -0.17462 1.94674 -2.24987 -2.23514 -0.11379 1.97279 1.90494 -2.25689 -0.17031 0.95447 -1.03303 3.08520 2.98872 1.00123 -1.16372 -1.07546 -3.06295 1.05528 -0.26473 1.80610 -2.33867 2.17635 -2.03600 0.10241 -0.51616 1.27162 -2.70962 -2.62859 -0.84081 1.46114 1.57742 -2.91799 -0.61604 0.84196 -1.32423 2.85941 -0.96335 -3.12954 1.05409 3.03973 0.87354 -1.22601 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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2.01141 1.71268 2.05972 1.91188 1.93116 1.98508 1.86521 -1.48303 -0.02603 0.83829 2.83705 2.66930 -2.15689 -1.29256 0.70619 0.56130 2.01830 2.88263 -1.40180 0.02867 2.04425 -2.03323 2.09894 -2.16867 0.03703 -1.97591 0.03967 2.24537 1.44927 -0.59613 -2.73147 -0.00264 -2.04804 2.09981 -0.87560 -2.92100 1.22685 -2.91589 1.32190 -0.81344 -2.10618 0.02640 0.00266 2.13524 2.27360 -1.87701 0.74790 -3.13306 -3.13653 -0.73429 -1.14625 1.25598 2.85735 -1.47219 0.58740 0.68054 2.63419 -1.58941 -1.55503 0.39862 2.45820 -1.38857 0.56508 2.62466 0.00290 2.07481 -2.00686 2.01688 -2.19440 0.00712 -2.06285 0.00906 2.21058 -0.00265 -1.53613 0.90332 -2.10082 2.64888 -1.19485 2.02703 0.49355 2.93300 -0.02612 -2.05932 2.05878 1.50161 -0.53159 -2.69668 -0.93848 -2.97167 1.14642 3.12489 0.66297 -0.65198 -3.11390 2.82063 -1.42739 0.77498 0.83280 2.86797 -1.21285 -1.18974 0.84542 3.04779 3.06299 1.02467 -1.17314 -1.17691 3.06794 0.87014 0.92568 -1.11264 2.97274 -2.47262 1.37863 1.56475 -0.86719 -0.41932 -2.85126 -0.17462 1.94674 -2.24987 -2.23514 -0.11379 1.97279 1.90494 -2.25689 -0.17031 0.95447 -1.03303 3.08520 2.98872 1.00123 -1.16372 -1.07546 -3.06295 1.05528 -0.26473 1.80610 -2.33867 2.17635 -2.03600 0.10241 -0.51616 1.27162 -2.70962 -2.62859 -0.84081 1.46114 1.57742 -2.91799 -0.61604 0.84196 -1.32423 2.85941 -0.96335 -3.12954 1.05409 3.03973 0.87354 -1.22601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000002 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.195451e-14 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 18 18 18 19 19 19 20 20 20 21 21 22 22 22 25 25 28 28 2 6 8 9 3 5 7 18 4 10 11 5 12 13 6 7 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 25 30 31 28 32 33 34 1.5379 1.5504 1.103 1.0983 1.5412 1.6847 1.4981 2.2542 1.5474 1.0986 1.1014 1.5314 1.1017 1.0984 1.5262 1.475 1.0982 1.1013 1.0942 1.0947 1.5136 1.5287 1.3767 1.588 1.0991 1.1029 1.5285 1.1 1.1006 1.5307 1.0952 1.5728 1.101 1.101 1.5605 1.1024 1.1062 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 6 6 8 1 1 1 1 3 3 3 5 7 2 2 2 4 4 10 3 3 3 5 5 12 2 2 4 4 6 1 1 1 5 5 14 2 2 5 5 16 2 2 2 19 19 20 18 18 18 22 22 23 18 18 18 25 25 26 18 18 28 19 19 19 25 25 30 20 20 20 22 22 28 21 21 21 25 25 33 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 6 8 9 8 9 9 3 5 7 18 5 7 18 18 18 4 10 11 10 11 11 5 12 13 12 13 13 4 6 6 7 7 5 14 15 14 15 15 16 17 16 17 17 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 29 25 30 31 30 31 31 22 28 32 28 32 32 25 33 34 33 34 34 93.74 113.196 110.9725 117.4878 113.6766 107.3512 120.385 85.939 111.6212 99.2841 86.4519 111.1356 104.116 163.3182 108.7424 93.271 111.6422 113.6078 113.768 116.1629 107.9382 91.8476 116.3609 113.4484 114.5765 112.1398 107.9438 88.4291 89.0264 122.1372 112.9354 112.835 91.2535 113.7803 116.0036 112.6323 114.4672 108.1204 116.2682 116.0859 117.28 117.5818 113.609 110.9891 106.5323 114.057 103.4408 113.7447 107.1603 95.1309 113.6677 114.5586 111.8788 112.1488 108.965 90.5921 113.8215 113.4916 114.0851 114.6023 109.3453 105.8956 120.4331 119.362 105.9995 110.9767 111.1177 111.771 109.5178 107.495 99.3603 97.8346 117.8768 111.9289 112.7806 115.2451 98.1294 118.0133 109.5426 110.6472 113.737 106.8688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 6 6 6 6 8 8 8 8 9 9 9 9 2 2 2 8 8 8 9 9 9 1 1 1 5 5 5 7 7 7 18 18 18 1 1 3 3 18 18 1 1 3 3 18 18 1 1 1 3 3 3 5 5 5 7 7 7 2 2 2 10 10 10 11 11 11 3 3 3 12 12 12 13 13 13 2 2 2 4 4 4 7 7 7 4 4 6 6 2 2 2 20 20 20 21 21 21 2 2 2 19 19 19 21 21 21 2 2 19 19 20 20 18 18 18 23 23 23 24 24 24 18 18 18 26 26 26 27 27 27 18 18 18 29 29 29 19 19 19 30 30 30 31 31 31 20 20 20 22 22 22 32 32 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 7 7 7 7 7 7 18 18 18 18 18 18 18 18 18 18 18 18 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 3 5 7 18 3 5 7 18 3 5 7 18 5 14 15 5 14 15 5 14 15 4 10 11 4 10 11 4 10 11 4 10 11 4 6 4 6 4 6 16 17 16 17 16 17 19 20 21 19 20 21 19 20 21 19 20 21 5 12 13 5 12 13 5 12 13 2 6 7 2 6 7 2 6 7 1 14 15 1 14 15 1 14 15 16 17 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 28 29 28 29 25 30 31 25 30 31 25 30 31 22 28 32 22 28 32 22 28 32 25 33 34 25 33 34 20 28 32 20 28 32 20 28 32 21 33 34 21 33 34 21 33 -84.9716 -1.4917 48.0306 162.5508 152.9394 -123.5806 -74.0583 40.4618 32.1602 115.6401 165.1624 -80.3174 1.6429 117.127 -116.4957 120.2604 -124.2555 2.1218 -113.2114 2.2726 128.65 83.0369 -34.1558 -156.5015 -0.1512 -117.3439 120.3104 -50.1684 -167.3612 70.2931 -167.0682 75.7391 -46.6066 -120.6751 1.5124 0.1526 122.34 130.2677 -107.5448 42.8515 -179.5109 -179.7097 -42.072 -65.6752 71.9625 163.7139 -84.3501 33.6554 38.9923 150.9283 -91.0663 -89.0969 22.8391 140.8445 -79.5595 32.3765 150.382 0.1661 118.8777 -114.9843 115.5585 -125.7298 0.4081 -118.1928 0.5189 126.6568 -0.1517 -88.014 51.7565 -120.3679 151.7698 -68.4597 116.1403 28.2781 168.0486 -1.4968 -117.9905 117.9592 86.0356 -30.4581 -154.5084 -53.7707 -170.2644 65.6853 179.0431 37.9853 -37.3554 -178.4132 161.6102 -81.7835 44.403 47.7162 164.3225 -69.4911 -68.1671 48.4392 174.6256 175.4967 58.7092 -67.2158 -67.4322 175.7803 49.8553 53.0378 -63.7497 170.3253 -141.6704 78.99 89.6533 -49.6863 -24.0253 -163.3649 -10.0049 111.5398 -128.908 -128.0643 -6.5195 113.0327 109.1447 -129.3105 -9.7583 54.6869 -59.1881 176.7692 171.2413 57.3663 -66.6764 -61.6193 -175.4944 60.463 -15.1679 103.482 -133.9961 124.6958 -116.6543 5.8677 -29.574 72.8585 -155.2498 -150.6071 -48.1746 83.717 90.3793 -167.1882 -35.2966 48.2408 -75.8728 163.8319 -55.1961 -179.3097 60.395 174.1637 50.0501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 310 A 296 A 296 490 310 52 52 937.5677125452 34 34 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0310156945 0.000000 1.537908 0.000000 2.671778 1.541239 0.000000 3.073324 2.245417 1.547360 0.000000 2.199183 1.684701 2.211843 1.531382 0.000000 1.550403 2.253881 3.106496 2.675952 1.526150 0.000000 2.511466 1.498132 2.506979 2.506271 1.475041 2.500423 0.000000 1.103039 2.217698 3.573464 4.086339 3.028286 2.280159 2.926514 0.000000 1.098254 2.186409 2.803216 3.383846 2.940961 2.231022 3.452229 1.773531 0.000000 2.825340 2.198037 1.098626 2.229707 2.973403 3.456146 3.458813 3.746006 2.513015 0.000000 3.585099 2.224421 1.101379 2.260583 3.014259 4.103113 2.895347 4.340774 3.753464 1.779144 0.000000 4.079044 3.053341 2.263206 1.101743 2.227644 3.578209 2.902759 5.028461 4.466765 3.048249 2.522202 0.000000 3.398922 2.997918 2.225600 1.098356 2.195290 2.826884 3.454791 4.487297 3.449592 2.427218 3.046816 1.779284 0.000000 2.232222 3.025602 3.466614 2.842373 2.196586 1.098170 3.456581 3.055503 2.434575 3.569691 4.541526 3.770313 2.552233 0.000000 2.261403 3.040139 4.097551 3.585501 2.221344 1.101339 2.873560 2.542665 3.058952 4.528334 5.021723 4.341248 3.778368 1.780798 0.000000 2.729062 2.211974 3.506111 3.507102 2.202885 2.710806 1.094249 2.753039 3.800178 4.364831 3.908482 3.918278 4.362235 3.785748 2.678418 0.000000 3.507799 2.210187 2.713338 2.724492 2.206644 3.503482 1.094665 3.934316 4.351735 3.787243 2.697486 2.725313 3.798887 4.368346 3.892370 1.831699 0.000000 2.926671 2.254247 3.025182 4.300995 3.898159 4.233289 3.081605 2.828810 3.240233 3.309579 3.029501 4.945013 5.058510 5.028981 4.813275 3.334762 3.396232 0.000000 4.205616 3.133187 3.318302 4.687039 4.653943 5.350897 3.745245 4.289151 4.453291 3.662981 2.794567 5.070240 5.531722 6.101507 6.009038 4.193899 3.610833 1.513585 0.000000 3.555471 3.062630 4.195928 5.198849 4.426218 4.686673 3.271297 3.065634 4.160612 4.674873 4.198228 5.748963 6.049809 5.656098 4.942987 3.044354 3.566513 1.528690 2.388194 0.000000 3.176949 3.083370 3.750880 5.092638 4.730264 4.694401 4.190826 2.917693 3.102926 3.638829 3.915700 5.890968 5.640501 5.332001 5.291705 4.371228 4.671495 1.376709 2.421647 2.339681 0.000000 5.210674 4.394939 4.845720 6.188339 5.947132 6.472464 4.872313 4.979789 5.475089 5.128381 4.381160 6.587647 7.037590 7.300078 6.977591 5.027578 4.776430 2.289668 1.587996 2.364678 2.736966 0.000000 4.566389 3.530935 3.275462 4.758768 5.034169 5.729645 4.386594 4.810542 4.575229 3.357913 2.651423 5.145299 5.474541 6.324389 6.526354 4.998571 4.248447 2.198783 1.099118 3.382728 2.685904 2.242903 0.000000 4.511825 3.185023 3.269324 4.418746 4.434843 5.397307 3.399667 4.698427 4.928798 3.884797 2.552907 4.578828 5.381317 6.191065 6.014102 3.920111 2.963301 2.212432 1.102870 2.754648 3.390211 2.249137 1.792283 0.000000 4.703308 4.286006 5.174794 6.397567 5.807627 6.014950 4.720921 4.162851 5.054373 5.450913 5.022727 6.954141 7.202464 6.903977 6.334357 4.571562 4.913979 2.172869 2.524299 1.528457 2.335311 1.572759 3.337290 3.206619 0.000000 3.250458 3.202978 4.577558 5.392080 4.367179 4.311121 3.339104 2.487887 3.942231 5.021194 4.815354 6.041251 6.156386 5.300461 4.372270 2.829892 3.895385 2.214780 3.396941 1.100009 2.689324 3.388820 4.319349 3.759578 2.217762 0.000000 4.073749 3.287186 4.345292 5.178329 4.403110 4.936108 3.032898 3.721208 4.826988 5.033449 4.198368 5.534957 6.144626 5.965260 5.124692 2.767639 3.049230 2.211198 2.578507 1.100562 3.316727 2.638514 3.668735 2.488078 2.224419 1.795361 0.000000 4.290628 4.304564 5.170726 6.453529 5.893142 5.773480 5.125200 3.686786 4.354084 5.156382 5.248765 7.204490 7.066172 6.509588 6.157972 5.029204 5.569424 2.322201 3.138151 2.328433 1.530677 2.596511 3.611073 4.083466 1.560500 2.553518 3.363438 0.000000 3.636118 3.537144 3.792258 5.230494 5.155503 5.133466 4.832929 3.609546 3.249468 3.394237 3.918921 6.043267 5.642909 5.591328 5.875238 5.189894 5.262666 2.149983 2.752231 3.368217 1.095246 3.214589 2.556649 3.777090 3.195784 3.777651 4.266790 2.277404 0.000000 5.862596 5.137268 5.409901 6.855911 6.754310 7.216640 5.802723 5.653470 5.945168 5.502413 4.915382 7.288074 7.621641 7.958554 7.794077 6.023611 5.729642 2.991893 2.232900 3.313400 3.013659 1.101032 2.394580 3.030033 2.229435 4.251892 3.721988 2.782180 3.174361 0.000000 5.976436 5.022025 5.461612 6.691934 6.435585 7.107838 5.216659 5.743553 6.363841 5.891745 4.871771 6.940893 7.626685 7.996673 7.542875 5.317022 4.931194 3.125169 2.234641 2.857344 3.784204 1.100956 2.940599 2.406772 2.200612 3.892583 2.724743 3.531181 4.302997 1.775726 0.000000 5.616274 5.253850 6.215915 7.375267 6.687273 6.865837 5.507589 4.958035 6.029180 6.539233 6.037911 7.888277 8.212235 7.800715 7.060133 5.202225 5.657624 3.240873 3.481656 2.264347 3.368421 2.243131 4.311624 4.018848 1.102431 2.719819 2.692587 2.262287 4.212396 2.765792 2.448076 0.000000 4.362950 4.689342 5.761971 6.898586 6.135335 5.781212 5.412016 3.536431 4.479131 5.761181 5.993847 7.709760 7.463246 6.523059 5.997654 5.122425 5.997380 3.033431 4.089210 2.694464 2.270967 3.558312 4.641332 4.945557 2.208236 2.455239 3.737394 1.106227 3.065182 3.823110 4.377011 2.569102 0.000000 5.180252 5.189965 5.861344 7.240646 6.824460 6.704878 6.114522 4.644504 5.071548 5.704457 5.861060 7.990644 7.800055 7.359768 7.153027 6.093770 6.503821 3.150228 3.643525 3.337609 2.164711 2.899614 3.873105 4.674503 2.243688 3.646469 4.305213 1.102030 2.439920 2.648115 3.837015 2.730215 1.773619 0.000000 C14H20 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;5;6;7;18;19;20;21;22;25;28;8;9;10;11;12;13;14;15;16;17;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4596,-1.4116,-.4693;-1.225,.0413,-.0231;-1.6983,1.2136,-.9047;-3.1451,1.1559,-.3589;-2.8011,-.0124,.5694;-2.8951,-1.466,.1141;-1.6162,.2494,1.408;-.7168,-2.117,-.0602;-1.4248,-1.4973,-1.5636;-1.6186,.9744,-1.974;-1.1484,2.1508,-.7248;-3.5098,2.0588,.1565;-3.8878,.8764,-1.1183;-3.6751,-1.6221,-.643;-3.0583,-2.1894,.9283;-1.3162,-.5339,2.1108;-1.4866,1.2632,1.7999;1.0229,.1105,-.1769;1.5227,1.5392,-.1765;1.5664,-.4564,1.1346;1.5396,-.6572,-1.1963;3.0169,1.1668,.2113;1.4642,2.0274,-1.1595;1.0478,2.1907,.576;2.9962,-.3559,.604;1.2367,-1.4847,1.3446;1.356,.1794,2.0079;2.8253,-1.2773,-.6438;1.5194,-.294,-2.2294;3.7024,1.3629,-.6277;3.3645,1.7632,1.069;3.8189,-.6327,1.2837;2.8012,-2.3415,-.3425;3.6333,-1.1734,-1.386; 1.5383768 0.4655900 0.4306149 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -544.750584619931 -544.750584620 1 0.0680 5.380407256611e+02 -3.133160070885e+03 1.112832063753e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221025182 LenY= 3220928641 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.0680 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10217 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 102 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.37D+02 7.72D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 3.20D+01 6.28D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 9.29D-01 2.03D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.04D-02 3.53D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.07D-04 1.80D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 2.99D-06 1.32D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.83D-08 1.82D-05. 46 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.04D-10 1.14D-06. 4 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.58D-12 9.74D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.38D-14 8.65D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 767 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.18 Bohr**3. 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -544.7505846 0.067989 0. 0.001036 1.715E-10 1.018E-6 0.30382 0.3161567 -544.4344279 -544.4334838 -544.4853773 -0.3919518,-0.1231031,0.515055,0.6401819,-1.7113484,0.6391454 C01 [X(C14H20)] 0.1991237 -0.2528614 0.0623248 0.3315809 -0.1065873 0.0764344 -0.2681546 0.1121245 -0.0552096 -0.0414528 -0.040096 -0.0001099 -1.2738608 -0.0501741 -0.212662 -0.0017604 -0.1227391 0.006318 -0.5361816 0.0194604 -0.1620085 0.2568706 0.0353867 0.0678325 0.217105 0.1229003 0.0894598 0.0344782 0.0712618 0.069085 0.3047624 -0.1325956 0.0475574 -0.3003702 0.1735503 -0.078159 -0.0558857 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