Gaussian 16 GINC-N6012 ZW519 L-TS-cubene-fo_tight_redo ES64L-G16RevC.02 17-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 57 57 314 (5D, 7F) def2SVP 96 96 96 96 96 C1[X(C16H18)] C1[X(C16H18)] C1[X(C16H18)] C1[X(C16H18)] C1[X(C16H18)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 192.17119999999994 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;22;25;28;7;9;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9119,0,.0383;1.7441,-1.1578,.6397;1.7441,1.1578,.6397;1.6318,0,-1.1909;2.6528,0,1.1854;2.5563,-1.1515,-.6896;1.3999,-2.0097,1.2412;2.5562,1.1516,-.6895;1.3998,2.0096,1.2413;3.4614,0,-.1296;3.0858,0,2.1909;2.9206,-2.0137,-1.264;2.9205,2.0137,-1.2639;4.5568,.0001,-.1794;-1.0315,0,.0413;-1.3042,-.0005,1.563;-1.214,1.3192,-.7496;-1.214,-1.3188,-.7503;-2.8474,-.0001,1.47;-.8759,.8886,2.0513;-.8763,-.8901,2.0506;-2.7586,1.3094,-.8115;-.7843,2.1769,-.208;-.7007,1.2356,-1.7233;-2.7586,-1.3093,-.8118;-.7839,-2.1768,-.2094;-.701,-1.2344,-1.7241;-2.8047,0,-.0506;-3.3342,-.891,1.8945;-3.3337,.891,1.8946;-3.243,2.1431,-.2819;-3.1796,1.2507,-1.8261;-3.2426,-2.1431,-.2821;-3.18,-1.2505,-1.8262; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9492046.1.houk_pod_xgold.q/Gau-8204.inp" -scrdir="/work/9492046.1.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 L-TS-cubene-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 1 12 1 12 1 1 1 1 12 12 12 12 12 1 1 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 1.0078250 12.0000000 1.0078250 12.0000000 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 1 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 R39 R40 R41 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 22 22 22 25 25 25 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 28 19 20 21 22 23 24 25 26 27 28 29 30 28 31 32 28 33 34 1.5475 1.5475 1.4245 1.9434 1.5697 1.5577 1.0982 1.5697 1.5577 1.0982 1.5595 1.5595 1.5438 1.0948 1.568 1.0982 1.568 1.0982 1.0966 1.546 1.5489 1.5489 1.7756 1.546 1.1011 1.1011 1.5459 1.1016 1.1039 1.5459 1.1016 1.1039 1.5212 1.1004 1.1004 1.5151 1.1 1.1 1.5151 1.1 1.1 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 16 17 17 18 15 15 15 19 19 20 15 15 15 22 22 23 15 15 15 25 25 26 16 16 16 28 28 29 17 17 17 28 28 31 18 18 18 28 28 33 15 15 15 19 19 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 17 18 17 18 28 18 28 28 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 28 33 34 33 34 34 19 22 25 22 25 25 96.8628 93.6434 122.4951 93.6436 122.4921 120.4438 83.9498 86.892 128.6567 89.5361 124.2732 129.3421 83.9498 86.892 128.6567 89.5357 124.2739 129.3418 91.2714 91.2712 95.1888 95.0518 90.4032 123.2502 90.4033 123.25 125.113 88.1781 89.9544 128.0341 85.1077 127.4578 124.8815 88.1781 89.9547 128.0339 85.1077 127.4576 124.8816 90.105 90.1049 124.1865 94.5101 124.0854 124.0854 100.2462 96.7199 96.7191 118.8184 118.8179 82.8063 116.7687 81.7173 81.7177 96.7111 111.5731 111.5678 114.508 114.5032 107.7466 97.6277 111.4773 109.3305 114.482 115.3913 108.1371 97.627 111.4795 109.3282 114.485 115.3907 108.1354 91.8393 114.7198 114.7149 113.4595 113.4537 108.14 90.9047 114.5718 114.8133 113.5639 113.9165 108.4222 90.9049 114.568 114.8167 113.5603 113.9202 108.4221 88.6432 89.7474 89.7471 120.1944 120.1962 119.5743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A97 A98 1 1 15 15 28 28 16 16 -1 -2 183.0526 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 1 17 17 17 18 18 18 28 28 28 1 1 1 16 16 16 18 18 18 28 28 28 1 1 1 16 16 16 17 17 17 28 28 28 16 16 16 17 17 17 18 18 18 15 15 15 20 20 20 21 21 21 15 15 15 23 23 23 24 24 24 15 15 15 26 26 26 27 27 27 16 16 16 29 29 29 30 30 30 17 17 17 31 31 31 32 32 32 18 18 18 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 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 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 28 28 28 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 17 18 16 17 18 16 17 18 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 19 20 21 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 25 26 27 19 22 25 19 22 25 19 22 25 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 28 33 34 28 33 34 28 33 34 15 22 25 15 22 25 15 22 25 15 19 25 15 19 25 15 19 25 15 19 22 15 19 22 15 19 22 -3.3002 -93.1627 126.5212 90.8173 0.9548 -139.3613 -139.2024 130.935 -9.3811 3.3002 93.1624 -126.5221 -90.8172 -0.955 139.3606 139.2043 -130.9335 9.382 -0.9525 -96.1722 96.1723 0.9527 -132.3919 132.3884 62.4859 -176.5479 -58.4796 -62.5174 58.4488 176.517 179.9855 -59.0482 59.02 3.2427 -87.1979 138.9797 90.1664 -0.2741 -134.0965 -130.2224 139.337 5.5146 -0.8708 84.2359 -139.2585 -84.8368 0.2699 136.7755 138.981 -135.9124 0.5933 -3.2427 87.1978 -138.9799 -90.1664 0.274 134.0964 130.2226 -139.3369 -5.5145 0.8709 -84.2358 139.2582 84.8369 -0.2698 -136.7758 -138.9804 135.9129 -0.5932 0.9448 -89.1653 139.7261 92.337 2.2269 -128.8817 -0.945 89.1655 -139.7259 -92.3374 -2.2269 128.8818 0.2723 94.7826 -132.4725 -94.7825 -0.2722 132.4726 132.745 -132.7447 0.0002 -0.2744 -90.3879 132.5445 87.901 -2.2125 -139.2801 -138.9094 130.9771 -6.0904 0.2743 90.3879 -132.5446 -87.901 2.2125 139.28 138.9095 -130.9769 6.0906 179.9882 60.2743 -60.3052 76.3865 -43.3275 -163.9069 -76.4112 163.8748 43.2954 -0.012 -119.726 119.6945 177.7484 -62.1194 57.3872 -76.6319 43.5003 163.0069 76.7145 -163.1533 -43.6467 0.3933 120.5255 -119.9679 -177.7702 62.0936 -57.4108 76.6107 -43.5255 -163.0299 -76.7359 163.128 43.6236 -0.4149 -120.551 119.9445 0.0122 120.2231 -120.2007 -120.6087 -0.3977 119.1785 120.6324 -119.1566 0.4196 0.0139 116.9677 -116.932 117.4351 -125.6111 0.4892 -117.3994 -0.4456 125.6547 -0.4561 116.0859 -117.4564 -118.2877 -1.7457 124.712 115.2177 -128.2403 -1.7826 0.4812 -116.056 117.4867 118.3162 1.779 -124.6783 -115.1893 128.2734 1.8161 -0.0121 -88.9301 88.9055 -118.0485 153.0335 -29.1309 118.0173 29.0993 -153.0651 0.3944 88.6775 -89.1715 -117.0318 -28.7487 153.4023 118.1784 -153.5384 28.6125 -0.4161 -88.6989 89.15 117.0051 28.7222 -153.4288 -118.2051 153.5121 -28.639 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 330 A 314 A 526 330 1131.7850053793 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. -0.11007 0.00030 0.00260 0.00395 0.00440 0.00961 0.01285 0.01293 0.01363 0.01520 0.01548 0.01698 0.01717 0.01725 0.01881 0.01938 0.01941 0.02181 0.02344 0.02531 0.02545 0.02562 0.02816 0.02844 0.02930 0.03028 0.03366 0.03530 0.03556 0.04139 0.04179 0.04185 0.04441 0.04450 0.04508 0.04843 0.04848 0.04914 0.05088 0.05156 0.05179 0.05254 0.05597 0.05713 0.05889 0.06039 0.06208 0.06436 0.06506 0.07294 0.07554 0.07898 0.07980 0.08682 0.08758 0.10202 0.10280 0.10914 0.11030 0.12000 0.13498 0.13716 0.14344 0.14666 0.16439 0.17868 0.20451 0.20661 0.21814 0.22057 0.22288 0.22764 0.23768 0.26382 0.28636 0.28834 0.29968 0.30297 0.33530 0.33639 0.33753 0.33865 0.33874 0.33900 0.34009 0.34015 0.34030 0.34166 0.34229 0.34261 0.34543 0.34545 0.34761 0.34763 0.35204 0.35486 1.869546185e-13 0.00000000e+00 Linear search 1 2 0.00000139 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 2.92437 2.92437 2.69175 3.80360 2.96660 2.94427 2.07492 2.96660 2.94427 2.07492 2.94083 2.94083 2.91688 2.06887 2.96465 2.07440 2.96465 2.07440 2.07148 2.92047 2.92412 2.92412 3.31387 2.92483 2.08079 2.08079 2.92488 2.08163 2.08398 2.92488 2.08163 2.08398 2.87865 2.07969 2.07969 2.87090 2.07928 2.07915 2.87090 2.07928 2.07915 1.68987 1.62822 2.13872 1.62822 2.13872 2.11030 1.46611 1.52013 2.24079 1.56395 2.17299 2.25428 1.46611 1.52013 2.24079 1.56395 2.17299 2.25428 1.59951 1.59951 1.67104 1.65808 1.57699 2.15326 1.57699 2.15326 2.18101 1.53521 1.56840 2.23865 1.47854 2.22892 2.17936 1.53521 1.56840 2.23865 1.47854 2.22892 2.17936 1.57383 1.57383 2.17069 1.65336 2.16198 2.16198 1.72188 1.67626 1.67626 2.07860 2.07860 1.45815 2.05097 1.44576 1.44576 1.67525 1.95224 1.95224 2.00007 2.00007 1.87989 1.68539 1.95236 1.92343 1.99977 2.01235 1.88451 1.68539 1.95236 1.92343 1.99977 2.01234 1.88451 1.60013 2.00217 2.00217 1.98245 1.98245 1.88592 1.58975 2.00047 2.00327 1.98319 1.98794 1.88915 1.58975 2.00047 2.00327 1.98319 1.98794 1.88915 1.54965 1.56225 1.56225 2.09680 2.09680 2.08873 3.18003 3.14159 -0.05557 -1.62480 2.21417 1.58005 0.01082 -2.43339 -2.42862 2.28533 -0.15888 0.05557 1.62480 -2.21417 -1.58005 -0.01082 2.43339 2.42862 -2.28533 0.15888 -0.01082 -1.68277 1.68277 0.01082 -2.30562 2.30562 1.09124 -3.08512 -1.01559 -1.09124 1.01559 3.08512 3.14159 -1.03477 1.03476 0.05460 -1.52296 2.42754 1.57517 -0.00239 -2.33508 -2.27143 2.43419 0.10151 -0.00989 1.46868 -2.43088 -1.47621 0.00235 2.38598 2.42516 -2.37946 0.00416 -0.05460 1.52296 -2.42754 -1.57517 0.00239 2.33508 2.27143 -2.43419 -0.10151 0.00989 -1.46868 2.43088 1.47621 -0.00235 -2.38598 -2.42516 2.37946 -0.00416 0.01074 -1.56095 2.43836 1.61329 0.04161 -2.24227 -0.01074 1.56095 -2.43836 -1.61329 -0.04161 2.24227 0.00238 1.65574 -2.31253 -1.65574 -0.00238 2.31253 2.31491 -2.31491 -0.00000 -0.00239 -1.57649 2.31888 1.53289 -0.04121 -2.42902 -2.42602 2.28307 -0.10475 0.00239 1.57649 -2.31888 -1.53289 0.04121 2.42902 2.42602 -2.28307 0.10475 3.14159 1.05532 -1.05532 1.36271 -0.72356 -2.83420 -1.36272 2.83419 0.72355 -0.00000 -2.08628 2.08627 3.11405 -1.07785 1.01882 -1.36409 0.72720 2.82387 1.36787 -2.82403 -0.72737 0.00576 2.09705 -2.08947 -3.11405 1.07784 -1.01882 1.36408 -0.72721 -2.82387 -1.36787 2.82403 0.72736 -0.00577 -2.09706 2.08946 0.00000 2.09716 -2.09716 -2.10300 -0.00583 2.08303 2.10300 -2.08302 0.00584 0.00000 2.04224 -2.04223 2.04839 -2.19256 0.00615 -2.04838 -0.00615 2.19257 -0.00660 2.03056 -2.04985 -2.06083 -0.02367 2.17912 2.01861 -2.22742 -0.02464 0.00661 -2.03055 2.04985 2.06083 0.02367 -2.17911 -2.01860 2.22742 0.02464 -0.00000 -1.54864 1.54864 -2.05923 2.67532 -0.51059 2.05923 0.51059 -2.67532 0.00579 1.54717 -1.55031 -2.04647 -0.50508 2.68062 2.06238 -2.67942 0.50629 -0.00579 -1.54718 1.55030 2.04646 0.50507 -2.68063 -2.06239 2.67941 -0.50629 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 2.92437 2.92437 2.69175 3.80360 2.96660 2.94427 2.07492 2.96660 2.94427 2.07492 2.94083 2.94083 2.91688 2.06887 2.96465 2.07440 2.96465 2.07440 2.07148 2.92047 2.92412 2.92412 3.31387 2.92483 2.08079 2.08079 2.92488 2.08163 2.08398 2.92488 2.08163 2.08398 2.87865 2.07969 2.07969 2.87090 2.07928 2.07915 2.87090 2.07928 2.07915 1.68987 1.62822 2.13872 1.62822 2.13872 2.11030 1.46611 1.52013 2.24079 1.56395 2.17299 2.25428 1.46611 1.52013 2.24079 1.56395 2.17299 2.25428 1.59951 1.59951 1.67104 1.65808 1.57699 2.15326 1.57699 2.15326 2.18101 1.53521 1.56840 2.23865 1.47854 2.22892 2.17936 1.53521 1.56840 2.23865 1.47854 2.22892 2.17936 1.57383 1.57383 2.17069 1.65336 2.16198 2.16198 1.72188 1.67626 1.67626 2.07860 2.07860 1.45815 2.05097 1.44576 1.44576 1.67525 1.95224 1.95224 2.00007 2.00007 1.87989 1.68539 1.95236 1.92343 1.99977 2.01235 1.88451 1.68539 1.95236 1.92343 1.99977 2.01235 1.88451 1.60013 2.00217 2.00217 1.98245 1.98245 1.88592 1.58975 2.00047 2.00327 1.98319 1.98794 1.88915 1.58975 2.00047 2.00327 1.98319 1.98794 1.88915 1.54965 1.56225 1.56225 2.09680 2.09680 2.08873 3.18003 3.14159 -0.05557 -1.62480 2.21417 1.58005 0.01082 -2.43339 -2.42862 2.28533 -0.15888 0.05557 1.62480 -2.21417 -1.58005 -0.01082 2.43339 2.42862 -2.28533 0.15888 -0.01082 -1.68277 1.68277 0.01082 -2.30562 2.30562 1.09124 -3.08512 -1.01559 -1.09124 1.01559 3.08512 -3.14159 -1.03476 1.03476 0.05460 -1.52296 2.42754 1.57517 -0.00239 -2.33508 -2.27143 2.43419 0.10151 -0.00989 1.46868 -2.43088 -1.47621 0.00235 2.38598 2.42516 -2.37946 0.00416 -0.05460 1.52296 -2.42754 -1.57517 0.00239 2.33508 2.27143 -2.43419 -0.10151 0.00989 -1.46868 2.43088 1.47621 -0.00235 -2.38598 -2.42516 2.37946 -0.00416 0.01074 -1.56095 2.43836 1.61329 0.04161 -2.24227 -0.01074 1.56095 -2.43836 -1.61329 -0.04161 2.24227 0.00238 1.65574 -2.31253 -1.65574 -0.00238 2.31253 2.31491 -2.31491 0.00000 -0.00239 -1.57649 2.31888 1.53289 -0.04121 -2.42902 -2.42602 2.28307 -0.10475 0.00239 1.57649 -2.31888 -1.53289 0.04121 2.42902 2.42602 -2.28307 0.10475 3.14159 1.05532 -1.05532 1.36272 -0.72356 -2.83420 -1.36272 2.83420 0.72356 -0.00000 -2.08627 2.08627 3.11405 -1.07784 1.01882 -1.36408 0.72720 2.82387 1.36787 -2.82403 -0.72736 0.00577 2.09705 -2.08947 -3.11405 1.07784 -1.01882 1.36408 -0.72720 -2.82387 -1.36787 2.82403 0.72736 -0.00577 -2.09706 2.08947 0.00000 2.09716 -2.09716 -2.10300 -0.00584 2.08302 2.10300 -2.08302 0.00584 0.00000 2.04224 -2.04224 2.04838 -2.19257 0.00615 -2.04838 -0.00615 2.19257 -0.00660 2.03056 -2.04985 -2.06083 -0.02367 2.17911 2.01861 -2.22742 -0.02464 0.00660 -2.03056 2.04985 2.06083 0.02367 -2.17911 -2.01861 2.22742 0.02464 -0.00000 -1.54864 1.54864 -2.05923 2.67532 -0.51059 2.05923 0.51059 -2.67532 0.00579 1.54718 -1.55031 -2.04646 -0.50508 2.68063 2.06238 -2.67942 0.50629 -0.00579 -1.54718 1.55031 2.04646 0.50508 -2.68063 -2.06238 2.67942 -0.50629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000007 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.335411e-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 R39 R40 R41 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 22 22 22 25 25 25 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 28 19 20 21 22 23 24 25 26 27 28 29 30 28 31 32 28 33 34 1.5475 1.5475 1.4244 2.0128 1.5699 1.558 1.098 1.5699 1.558 1.098 1.5562 1.5562 1.5435 1.0948 1.5688 1.0977 1.5688 1.0977 1.0962 1.5454 1.5474 1.5474 1.7536 1.5478 1.1011 1.1011 1.5478 1.1016 1.1028 1.5478 1.1016 1.1028 1.5233 1.1005 1.1005 1.5192 1.1003 1.1002 1.5192 1.1003 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 16 17 17 18 15 15 15 19 19 20 15 15 15 22 22 23 15 15 15 25 25 26 16 16 16 28 28 29 17 17 17 28 28 31 18 18 18 28 28 33 15 15 15 19 19 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 17 18 17 18 28 18 28 28 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 28 33 34 33 34 34 19 22 25 22 25 25 96.8223 93.2903 122.5395 93.2903 122.5395 120.9115 84.0019 87.0969 128.388 89.6077 124.5031 129.1609 84.0019 87.0969 128.388 89.6077 124.5031 129.1609 91.6453 91.6453 95.7437 95.0008 90.3552 123.3726 90.3552 123.3726 124.9629 87.9611 89.8629 128.2651 84.7141 127.7076 124.868 87.9611 89.8629 128.2651 84.7141 127.7076 124.868 90.1739 90.1739 124.3711 94.7304 123.8722 123.8722 98.6564 96.0428 96.0428 119.0951 119.0951 83.546 117.5117 82.8359 82.8359 95.9847 111.8551 111.855 114.5958 114.5958 107.7097 96.5656 111.8618 110.2045 114.5785 115.2989 107.9744 96.5656 111.8618 110.2045 114.5785 115.2989 107.9744 91.6807 114.7161 114.716 113.5858 113.5858 108.0551 91.0859 114.6187 114.779 113.6283 113.9007 108.2405 91.0859 114.6187 114.7791 113.6282 113.9007 108.2405 88.7887 89.5105 89.5105 120.138 120.138 119.6757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A97 1 15 28 16 -1 182.2024 -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 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 1 17 17 17 18 18 18 28 28 28 1 1 1 16 16 16 18 18 18 28 28 28 1 1 1 16 16 16 17 17 17 28 28 28 16 16 16 17 17 17 18 18 18 15 15 15 20 20 20 21 21 21 15 15 15 23 23 23 24 24 24 15 15 15 26 26 26 27 27 27 16 16 16 29 29 29 30 30 30 17 17 17 31 31 31 32 32 32 18 18 18 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 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 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 28 28 28 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 17 18 16 17 18 16 17 18 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 19 20 21 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 25 26 27 19 22 25 19 22 25 19 22 25 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 28 33 34 28 33 34 28 33 34 15 22 25 15 22 25 15 22 25 15 19 25 15 19 25 15 19 25 15 19 22 15 19 22 15 19 -3.184 -93.0944 126.8627 90.5301 0.6197 -139.4232 -139.1497 130.9399 -9.1029 3.184 93.0944 -126.8627 -90.5301 -0.6197 139.4232 139.1497 -130.94 9.1029 -0.6199 -96.4159 96.4159 0.6199 -132.102 132.102 62.5233 -176.7643 -58.1891 -62.5235 58.189 176.7641 -180.0001 -59.2877 59.2875 3.1284 -87.2592 139.0879 90.2505 -0.1371 -133.79 -130.1434 139.469 5.8161 -0.5667 84.1489 -139.2793 -84.5807 0.1349 136.7067 138.9512 -136.3332 0.2386 -3.1284 87.2592 -139.0879 -90.2505 0.1371 133.79 130.1434 -139.469 -5.8161 0.5667 -84.1489 139.2793 84.5807 -0.1349 -136.7067 -138.9512 136.3332 -0.2386 0.6151 -89.4359 139.7075 92.435 2.384 -128.4726 -0.6151 89.4359 -139.7075 -92.435 -2.384 128.4726 0.1362 94.8671 -132.4984 -94.8671 -0.1362 132.4984 132.6345 -132.6345 0.0 -0.1372 -90.3261 132.8622 87.8279 -2.361 -139.1727 -139.0009 130.8103 -6.0015 0.1372 90.3261 -132.8622 -87.8279 2.361 139.1727 139.0009 -130.8103 6.0015 179.9999 60.4652 -60.4655 78.0778 -41.4569 -162.3876 -78.078 162.3874 41.4566 -0.0001 -119.5348 119.5345 178.4219 -61.756 58.374 -78.1564 41.6656 161.7957 78.3729 -161.805 -41.675 0.3302 120.1523 -119.7177 -178.4222 61.7558 -58.3743 78.1562 -41.6659 -161.7959 -78.3731 161.8048 41.6747 -0.3304 -120.1525 119.7174 0.0001 120.1587 -120.1585 -120.4928 -0.3342 119.3486 120.493 -119.3484 0.3345 0.0001 117.0116 -117.0113 117.3639 -125.6246 0.3525 -117.3636 -0.3521 125.625 -0.3783 116.3424 -117.4475 -118.0766 -1.3559 124.8541 115.6577 -127.6216 -1.4116 0.3785 -116.3421 117.4478 118.0769 1.3563 -124.8538 -115.6574 127.622 1.4119 -0.0001 -88.7305 88.7303 -117.9852 153.2843 -29.2548 117.985 29.2545 -153.2846 0.3316 88.6466 -88.8261 -117.2539 -28.9389 153.5885 118.1657 -153.5193 29.008 -0.3318 -88.6468 88.8259 117.2536 28.9386 -153.5887 -118.166 153.5191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0322383639 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 330 330 330 330 330 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= 330 330 330 330 330 MxSgAt= 34 MxSgA2= 34. 1 0.3667 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. 10210 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= 2.93D-14 1.00D-09 XBig12= 3.03D+02 9.86D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.93D-14 1.00D-09 XBig12= 4.08D+01 7.04D-01. 102 vectors produced by pass 2 Test12= 2.93D-14 1.00D-09 XBig12= 1.23D+00 2.40D-01. 102 vectors produced by pass 3 Test12= 2.93D-14 1.00D-09 XBig12= 2.68D-02 2.38D-02. 102 vectors produced by pass 4 Test12= 2.93D-14 1.00D-09 XBig12= 3.44D-04 2.12D-03. 102 vectors produced by pass 5 Test12= 2.93D-14 1.00D-09 XBig12= 4.43D-06 2.40D-04. 102 vectors produced by pass 6 Test12= 2.93D-14 1.00D-09 XBig12= 4.49D-08 2.27D-05. 70 vectors produced by pass 7 Test12= 2.93D-14 1.00D-09 XBig12= 3.86D-10 2.18D-06. 25 vectors produced by pass 8 Test12= 2.93D-14 1.00D-09 XBig12= 3.26D-12 1.88D-07. 3 vectors produced by pass 9 Test12= 2.93D-14 1.00D-09 XBig12= 2.69D-14 1.41D-08. 2 vectors produced by pass 10 Test12= 2.93D-14 1.00D-09 XBig12= 9.42D-16 5.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 814 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.33 Bohr**3. 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0.7689 0.3661 -0.5241 -0.4371 0.8993 -0.013 0.4666 0.2391 0.8515 -0.0177 -0.0135 0.0313 -2.38 -1.818 4.197 -0.849 -0.649 1.498 -0.794 -0.606 1.4 3 C 13 0.8356 0.0 -0.5493 -0.0 1.0 0.0 0.5493 -0.0 0.8356 -0.2433 -0.2295 0.4728 -32.649 -30.8 63.449 -11.65 -10.99 22.64 -10.89 -10.274 21.164 4 C 13 0.9845 0.0 -0.1752 -0.0 1.0 0.0 0.1752 -0.0 0.9845 -0.0094 -5.0E-4 0.0099 -1.261 -0.069 1.331 -0.45 -0.025 0.475 -0.421 -0.023 0.444 5 C 13 0.7189 0.1729 -0.6733 0.0738 0.9441 0.3212 0.6912 -0.2806 0.6659 -0.0367 -0.0205 0.0572 -4.928 -2.753 7.681 -1.758 -0.982 2.741 -1.644 -0.918 2.562 6 C 13 0.7184 -0.6915 -0.0762 0.4766 0.4094 0.778 -0.5068 -0.5952 0.6236 -0.0037 -4.0E-4 0.0042 -1.981 -0.238 2.219 -0.707 -0.085 0.792 -0.661 -0.079 0.74 7 H 1 0.7189 -0.1728 -0.6733 -0.0739 0.9441 -0.3212 0.6912 0.2806 0.666 -0.0367 -0.0205 0.0572 -4.928 -2.753 7.681 -1.758 -0.982 2.741 -1.644 -0.918 2.562 8 C 13 0.7183 0.6915 -0.0762 0.4766 -0.4094 0.778 -0.5068 0.5952 0.6237 -0.0037 -4.0E-4 0.0042 -1.981 -0.238 2.219 -0.707 -0.085 0.792 -0.661 -0.079 0.74 9 H 1 0.7536 0.0 -0.6573 -0.0 1.0 0.0 0.6573 -0.0 0.7536 -0.0187 -0.0117 0.0304 -2.512 -1.568 4.08 -0.896 -0.56 1.456 -0.838 -0.523 1.361 10 C 13 0.9989 0.0 -0.0476 -0.0 1.0 0.0 0.0476 -0.0 0.9989 -0.0015 -1.0E-4 0.0016 -0.781 -0.066 0.847 -0.279 -0.023 0.302 -0.261 -0.022 0.282 11 H 1 0.66 0.4242 -0.6201 0.5243 0.3311 0.7845 -0.5381 0.8429 0.0038 -0.0051 -0.0039 0.009 -2.702 -2.076 4.778 -0.964 -0.741 1.705 -0.901 -0.692 1.594 12 H 1 0.66 -0.4241 -0.6201 0.5243 -0.3311 0.7845 0.538 0.8429 -0.0038 -0.0051 -0.0039 0.009 -2.702 -2.076 4.778 -0.964 -0.741 1.705 -0.901 -0.692 1.594 13 H 1 -0.0 1.0 0.0 -0.1399 -0.0 0.9902 0.9902 0.0 0.1399 -0.0029 -0.0014 0.0043 -1.546 -0.726 2.272 -0.552 -0.259 0.811 -0.516 -0.242 0.758 14 H 1 0.0 1.0 -1.0E-4 -0.0357 1.0E-4 0.9994 0.9994 -0.0 0.0357 -0.0678 -0.067 0.1348 -9.102 -8.99 18.092 -3.248 -3.208 6.456 -3.036 -2.999 6.035 15 C 13 0.6074 -5.0E-4 0.7944 0.7944 2.0E-4 -0.6074 2.0E-4 1.0 5.0E-4 -0.0375 0.0155 0.0219 -5.028 2.085 2.943 -1.794 0.744 1.05 -1.677 0.696 0.982 16 C 13 0.6042 0.7512 -0.2657 0.7849 -0.5036 0.3609 -0.1373 0.4266 0.8939 -0.0372 0.0132 0.024 -4.995 1.774 3.221 -1.782 0.633 1.149 -1.666 0.592 1.074 17 C 13 -0.6042 0.7509 0.2664 0.7849 0.5035 0.3611 -0.137 -0.4273 0.8937 -0.0372 0.0132 0.024 -4.994 1.773 3.221 -1.782 0.633 1.149 -1.666 0.592 1.074 18 C 13 -0.5611 -3.0E-4 0.8278 1.0E-4 1.0 4.0E-4 0.8278 -3.0E-4 0.5611 -0.0053 6.0E-4 0.0046 -0.707 0.084 0.624 -0.252 0.03 0.223 -0.236 0.028 0.208 19 C 13 0.5818 0.5411 0.6072 -0.4029 0.8403 -0.3628 -0.7065 -0.0335 0.7069 -0.0051 0.001 0.0042 -2.745 0.525 2.22 -0.98 0.187 0.792 -0.916 0.175 0.741 20 H 1 0.5816 -0.5417 0.6069 0.4031 0.8399 0.3634 -0.7066 0.0333 0.7069 -0.0051 0.001 0.0042 -2.745 0.524 2.221 -0.98 0.187 0.792 -0.916 0.175 0.741 21 H 1 -0.5854 0.6696 -0.4571 0.013 0.5715 0.8205 0.8106 0.4744 -0.3432 -0.0065 0.0015 0.005 -0.87 0.195 0.675 -0.31 0.07 0.241 -0.29 0.065 0.225 22 C 13 0.5978 0.7928 0.119 0.116 -0.2324 0.9657 0.7932 -0.5634 -0.2309 -0.0058 0.0012 0.0046 -3.108 0.631 2.477 -1.109 0.225 0.884 -1.037 0.21 0.826 23 H 1 -0.4422 -0.5038 0.7421 0.4026 0.6278 0.6661 0.8015 -0.5933 0.0748 -0.0084 -0.0021 0.0104 -4.457 -1.118 5.575 -1.591 -0.399 1.989 -1.487 -0.373 1.86 24 H 1 0.5854 0.6694 0.4574 0.0133 -0.572 0.8202 0.8106 -0.4741 -0.3437 -0.0065 0.0015 0.005 -0.87 0.195 0.675 -0.31 0.07 0.241 -0.29 0.065 0.225 25 C 13 -0.5979 0.7928 -0.1184 0.1165 0.232 0.9657 0.7931 0.5636 -0.2311 -0.0058 0.0012 0.0046 -3.109 0.631 2.478 -1.109 0.225 0.884 -1.037 0.21 0.827 26 H 1 -0.4419 0.5034 0.7425 0.4024 -0.6285 0.6656 0.8017 0.593 0.0752 -0.0084 -0.0021 0.0105 -4.458 -1.119 5.576 -1.591 -0.399 1.99 -1.487 -0.373 1.86 27 H 1 0.9994 -0.0 0.0351 0.0 1.0 -3.0E-4 -0.0351 3.0E-4 0.9994 -0.4933 0.2462 0.247 -66.19 33.038 33.152 -23.618 11.789 11.829 -22.079 11.02 11.058 28 C 13 -0.1643 -0.3287 0.93 0.9362 -0.3488 0.0421 0.3105 0.8776 0.3651 -0.0063 0.0027 0.0036 -3.36 1.436 1.924 -1.199 0.513 0.687 -1.121 0.479 0.642 29 H 1 -0.1642 0.3287 0.93 0.9364 0.3484 0.0422 -0.3102 0.8778 -0.365 -0.0063 0.0027 0.0036 -3.361 1.436 1.925 -1.199 0.513 0.687 -1.121 0.479 0.642 30 H 1 -0.1245 0.9717 -0.2009 0.8064 0.217 0.5501 -0.5781 0.0935 0.8106 -0.0067 0.0026 0.004 -3.555 1.402 2.152 -1.268 0.5 0.768 -1.186 0.468 0.718 31 H 1 0.1085 -0.6312 0.768 -0.3166 0.7104 0.6286 0.9423 0.3114 0.1227 -0.0069 0.0034 0.0035 -3.663 1.803 1.86 -1.307 0.643 0.664 -1.222 0.601 0.62 32 H 1 0.1244 0.9717 0.2009 0.8066 -0.217 0.5499 -0.5779 -0.0937 0.8107 -0.0067 0.0026 0.004 -3.555 1.402 2.153 -1.268 0.5 0.768 -1.186 0.468 0.718 33 H 1 -5.02547133e-01 -3.86245955e-06 6.89868375e-01 2.54451514e+02 -2.78328940e-05 1.38046446e+02 -1.42113765e+01 3.80809237e-05 1.39480459e+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 1 6 1 6 1 1 1 1 6 6 6 6 6 1 1 6 1 1 6 1 1 6 1 1 1 1 1 1 -0.024189723 0.000000383 0.010568640 0.001296458 0.004187145 0.000704505 0.001299780 -0.004189197 0.000703879 0.009039149 0.000001233 -0.007255466 0.001375590 0.000000960 0.002325529 0.001236382 0.000496567 -0.002540087 -0.000430891 0.000075080 -0.000761629 0.001235629 -0.000495308 -0.002541643 -0.000430346 -0.000075709 -0.000760785 0.001006498 -0.000000186 -0.000153053 0.000840594 -0.000000226 0.000065288 0.000175947 0.000178857 0.000318135 0.000176349 -0.000178592 0.000318035 0.000070956 0.000000057 -0.000269223 0.028666472 0.000001807 0.000289237 0.000227938 -0.000000663 -0.000991815 0.000640437 -0.000536720 0.000229713 0.000636209 0.000533923 0.000232764 -0.000101088 0.000001523 -0.002321496 -0.000041619 -0.000009543 -0.000168745 -0.000040763 0.000010351 -0.000168116 0.000314396 -0.001594207 0.001096659 -0.000055510 -0.000136046 -0.000117753 -0.000716585 0.000520705 0.000265754 0.000316245 0.001590920 0.001096036 -0.000056208 0.000136017 -0.000117553 -0.000717264 -0.000519821 0.000264353 -0.022719163 0.000001252 -0.000338005 0.000190198 -0.000015386 -0.000046201 0.000189419 0.000014381 -0.000045270 0.000150291 0.000008222 0.000003436 0.000131938 -0.000077207 0.000055798 0.000150050 -0.000008190 0.000003000 0.000132237 0.000077618 0.000056080 0.028666472 0.004700679 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.1873 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. 10210 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= 2.93D-14 1.00D-09 XBig12= 3.14D+02 9.61D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.93D-14 1.00D-09 XBig12= 4.44D+01 7.54D-01. 102 vectors produced by pass 2 Test12= 2.93D-14 1.00D-09 XBig12= 1.19D+00 2.45D-01. 102 vectors produced by pass 3 Test12= 2.93D-14 1.00D-09 XBig12= 2.50D-02 2.52D-02. 102 vectors produced by pass 4 Test12= 2.93D-14 1.00D-09 XBig12= 3.42D-04 2.75D-03. 102 vectors produced by pass 5 Test12= 2.93D-14 1.00D-09 XBig12= 4.44D-06 2.13D-04. 102 vectors produced by pass 6 Test12= 2.93D-14 1.00D-09 XBig12= 4.32D-08 1.74D-05. 70 vectors produced by pass 7 Test12= 2.93D-14 1.00D-09 XBig12= 3.90D-10 1.97D-06. 24 vectors produced by pass 8 Test12= 2.93D-14 1.00D-09 XBig12= 3.37D-12 1.61D-07. 3 vectors produced by pass 9 Test12= 2.93D-14 1.00D-09 XBig12= 2.84D-14 1.33D-08. 2 vectors produced by pass 10 Test12= 2.93D-14 1.00D-09 XBig12= 1.44D-15 7.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 813 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1850 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. 10210 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= 2.93D-14 1.00D-09 XBig12= 3.15D+02 9.60D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.93D-14 1.00D-09 XBig12= 4.46D+01 7.53D-01. 102 vectors produced by pass 2 Test12= 2.93D-14 1.00D-09 XBig12= 1.19D+00 2.48D-01. 102 vectors produced by pass 3 Test12= 2.93D-14 1.00D-09 XBig12= 2.50D-02 2.52D-02. 102 vectors produced by pass 4 Test12= 2.93D-14 1.00D-09 XBig12= 3.44D-04 2.76D-03. 102 vectors produced by pass 5 Test12= 2.93D-14 1.00D-09 XBig12= 4.47D-06 2.10D-04. 102 vectors produced by pass 6 Test12= 2.93D-14 1.00D-09 XBig12= 4.34D-08 1.72D-05. 70 vectors produced by pass 7 Test12= 2.93D-14 1.00D-09 XBig12= 3.93D-10 2.04D-06. 24 vectors produced by pass 8 Test12= 2.93D-14 1.00D-09 XBig12= 3.40D-12 1.66D-07. 3 vectors produced by pass 9 Test12= 2.93D-14 1.00D-09 XBig12= 2.84D-14 1.34D-08. 2 vectors produced by pass 10 Test12= 2.93D-14 1.00D-09 XBig12= 1.20D-15 7.12D-09. InvSVY: IOpt=1 It= 1 EMax= 8.20D-15 Solved reduced A of dimension 813 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -619.359759787056 -619.414436566174 -0.054676779118 -619.478262310499 -0.063825744325 -619.486614847701 -0.008352537202 -619.488636819308 -0.002021971607 -619.490530860321 -0.001894041013 -619.491384549259 -0.000853688939 -619.491883782758 -0.000499233499 -619.492160619780 -0.000276837022 -619.492383049160 -0.000222429380 -619.492465358828 -0.000082309667 -619.492506825731 -0.000041466903 -619.492524690431 -0.000017864700 -619.492527946105 -0.000003255675 -619.492528305452 -0.000000359347 -619.492528342118 -0.000000036666 -619.492528349395 -0.000000007276 -619.492528351016 -0.000000001621 -619.492528351208 -0.000000000192 -619.492528351268 -0.000000000060 -619.492528351278 -0.000000000010 -619.492528351274 0.000000000003 -619.492528351 22 0.1852 6.121232815490e+02 -3.686537355491e+03 1.327674847550e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220999198 LenY= 3220889857 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. 0.1852 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. 10210 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= 2.93D-14 1.00D-09 XBig12= 3.15D+02 9.60D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.93D-14 1.00D-09 XBig12= 4.46D+01 7.53D-01. 102 vectors produced by pass 2 Test12= 2.93D-14 1.00D-09 XBig12= 1.19D+00 2.48D-01. 102 vectors produced by pass 3 Test12= 2.93D-14 1.00D-09 XBig12= 2.50D-02 2.52D-02. 102 vectors produced by pass 4 Test12= 2.93D-14 1.00D-09 XBig12= 3.44D-04 2.76D-03. 102 vectors produced by pass 5 Test12= 2.93D-14 1.00D-09 XBig12= 4.47D-06 2.11D-04. 102 vectors produced by pass 6 Test12= 2.93D-14 1.00D-09 XBig12= 4.34D-08 1.72D-05. 70 vectors produced by pass 7 Test12= 2.93D-14 1.00D-09 XBig12= 3.93D-10 2.04D-06. 24 vectors produced by pass 8 Test12= 2.93D-14 1.00D-09 XBig12= 3.40D-12 1.66D-07. 3 vectors produced by pass 9 Test12= 2.93D-14 1.00D-09 XBig12= 2.84D-14 1.34D-08. 2 vectors produced by pass 10 Test12= 2.93D-14 1.00D-09 XBig12= 1.16D-15 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 813 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.15 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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -619.4925284 0.185181 0. 0.005553 7.715E-9 4.762E-8 0.2913619 0.3036388 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AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;22;25;28;7;9;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9378,0,.0347;1.7679,-1.1575,.6397;1.7678,1.1574,.64;1.6743,.0002,-1.1845;2.6731,-.0001,1.1925;2.5901,-1.1541,-.6837;1.4159,-2.0103,1.2352;2.5901,1.1543,-.6834;1.4159,2.01,1.2357;3.4894,0,-.1175;3.1027,-.0003,2.1995;2.96,-2.0144,-1.2565;2.9599,2.0147,-1.2559;4.5846,0,-.1642;-1.075,0,.027;-1.3135,-.0002,1.5539;-1.2348,1.3231,-.7594;-1.2348,-1.3228,-.7597;-2.8592,-.0002,1.4758;-.879,.8889,2.0368;-.879,-.8894,2.0365;-2.7818,1.3136,-.809;-.799,2.1774,-.2176;-.7315,1.2479,-1.7377;-2.7818,-1.3134,-.8093;-.799,-2.1774,-.2182;-.7315,-1.2474,-1.738;-2.827,0,-.0472;-3.3417,-.8909,1.9059;-3.3417,.8904,1.9061;-3.2625,2.1485,-.2774;-3.2104,1.2572,-1.8208;-3.2625,-2.1484,-.278;-3.2103,-1.2567,-1.8211; Gaussian 16 GINC-N6012 ZW519 L-TS-cubene-fo_tight_redo ES64L-G16RevC.02 96 C1[X(C16H18)] 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 0 192.17119999999994 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;22;25;28;7;9;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9378,0,.0347;1.7679,-1.1575,.6397;1.7678,1.1574,.64;1.6743,.0002,-1.1845;2.6731,-.0001,1.1925;2.5901,-1.1541,-.6837;1.4159,-2.0103,1.2352;2.5901,1.1543,-.6834;1.4159,2.01,1.2357;3.4894,0,-.1175;3.1027,-.0003,2.1995;2.96,-2.0144,-1.2565;2.9599,2.0147,-1.2559;4.5846,0,-.1642;-1.075,0,.027;-1.3135,-.0002,1.5539;-1.2348,1.3231,-.7594;-1.2348,-1.3228,-.7597;-2.8592,-.0002,1.4758;-.879,.8889,2.0368;-.879,-.8894,2.0365;-2.7818,1.3136,-.809;-.799,2.1774,-.2176;-.7315,1.2479,-1.7377;-2.7818,-1.3134,-.8093;-.799,-2.1774,-.2182;-.7315,-1.2474,-1.738;-2.827,0,-.0472;-3.3417,-.8909,1.9059;-3.3417,.8904,1.9061;-3.2625,2.1485,-.2774;-3.2104,1.2572,-1.8208;-3.2625,-2.1484,-.278;-3.2103,-1.2567,-1.8211; L-TS-cubene-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 1 12 1 12 1 1 1 1 12 12 12 12 12 1 1 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 1.0078250 12.0000000 1.0078250 12.0000000 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 1 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 1.0000000 3.6000000 1.0000000 3.6000000 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 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/9492046.1.houk_pod_xgold.q/Gau-8205.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 R39 R40 R41 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 22 22 22 25 25 25 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 28 19 20 21 22 23 24 25 26 27 28 29 30 28 31 32 28 33 34 1.5475 1.5475 1.4244 2.0128 1.5699 1.558 1.098 1.5699 1.558 1.098 1.5562 1.5562 1.5435 1.0948 1.5688 1.0977 1.5688 1.0977 1.0962 1.5454 1.5474 1.5474 1.7536 1.5478 1.1011 1.1011 1.5478 1.1016 1.1028 1.5478 1.1016 1.1028 1.5233 1.1005 1.1005 1.5192 1.1003 1.1002 1.5192 1.1003 1.1002 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 16 17 17 18 15 15 15 19 19 20 15 15 15 22 22 23 15 15 15 25 25 26 16 16 16 28 28 29 17 17 17 28 28 31 18 18 18 28 28 33 15 15 15 19 19 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 17 18 17 18 28 18 28 28 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 28 33 34 33 34 34 19 22 25 22 25 25 96.8223 93.2903 122.5395 93.2903 122.5395 120.9115 84.0019 87.0969 128.388 89.6077 124.5031 129.1609 84.0019 87.0969 128.388 89.6077 124.5031 129.1609 91.6453 91.6453 95.7437 95.0008 90.3552 123.3726 90.3552 123.3726 124.9629 87.9611 89.8629 128.2651 84.7141 127.7076 124.868 87.9611 89.8629 128.2651 84.7141 127.7076 124.868 90.1739 90.1739 124.3711 94.7304 123.8722 123.8722 98.6564 96.0428 96.0428 119.0951 119.0951 83.546 117.5117 82.8359 82.8359 95.9847 111.8551 111.855 114.5958 114.5958 107.7097 96.5656 111.8618 110.2045 114.5785 115.2989 107.9744 96.5656 111.8618 110.2045 114.5785 115.2989 107.9744 91.6807 114.7161 114.716 113.5858 113.5858 108.0551 91.0859 114.6187 114.779 113.6283 113.9007 108.2405 91.0859 114.6187 114.7791 113.6282 113.9007 108.2405 88.7887 89.5105 89.5105 120.138 120.138 119.6757 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A97 A98 1 1 15 15 28 28 16 16 -1 -2 182.2024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0 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 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 1 17 17 17 18 18 18 28 28 28 1 1 1 16 16 16 18 18 18 28 28 28 1 1 1 16 16 16 17 17 17 28 28 28 16 16 16 17 17 17 18 18 18 15 15 15 20 20 20 21 21 21 15 15 15 23 23 23 24 24 24 15 15 15 26 26 26 27 27 27 16 16 16 29 29 29 30 30 30 17 17 17 31 31 31 32 32 32 18 18 18 33 33 33 34 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 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 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 28 28 28 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 17 18 16 17 18 16 17 18 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 19 20 21 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 25 26 27 19 22 25 19 22 25 19 22 25 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 28 33 34 28 33 34 28 33 34 15 22 25 15 22 25 15 22 25 15 19 25 15 19 25 15 19 25 15 19 22 15 19 22 15 19 22 -3.184 -93.0944 126.8627 90.5301 0.6197 -139.4232 -139.1497 130.9399 -9.1029 3.184 93.0944 -126.8627 -90.5301 -0.6197 139.4232 139.1497 -130.94 9.1029 -0.6199 -96.4159 96.4159 0.6199 -132.102 132.102 62.5233 -176.7643 -58.1891 -62.5235 58.189 176.7641 179.9999 -59.2877 59.2875 3.1284 -87.2592 139.0879 90.2505 -0.1371 -133.79 -130.1434 139.469 5.8161 -0.5667 84.1489 -139.2793 -84.5807 0.1349 136.7067 138.9512 -136.3332 0.2386 -3.1284 87.2592 -139.0879 -90.2505 0.1371 133.79 130.1434 -139.469 -5.8161 0.5667 -84.1489 139.2793 84.5807 -0.1349 -136.7067 -138.9512 136.3332 -0.2386 0.6151 -89.4359 139.7075 92.435 2.384 -128.4726 -0.6151 89.4359 -139.7075 -92.435 -2.384 128.4726 0.1362 94.8671 -132.4984 -94.8671 -0.1362 132.4984 132.6345 -132.6345 0.0 -0.1372 -90.3261 132.8622 87.8279 -2.361 -139.1727 -139.0009 130.8103 -6.0015 0.1372 90.3261 -132.8622 -87.8279 2.361 139.1727 139.0009 -130.8103 6.0015 179.9999 60.4652 -60.4655 78.0778 -41.4569 -162.3876 -78.078 162.3874 41.4566 -0.0001 -119.5348 119.5345 178.4219 -61.756 58.374 -78.1564 41.6656 161.7957 78.3729 -161.805 -41.675 0.3302 120.1523 -119.7177 -178.4222 61.7558 -58.3743 78.1562 -41.6659 -161.7959 -78.3731 161.8048 41.6747 -0.3304 -120.1525 119.7174 0.0001 120.1587 -120.1585 -120.4928 -0.3342 119.3486 120.493 -119.3484 0.3345 0.0001 117.0116 -117.0113 117.3639 -125.6246 0.3525 -117.3636 -0.3521 125.625 -0.3783 116.3424 -117.4475 -118.0766 -1.3559 124.8541 115.6577 -127.6216 -1.4116 0.3785 -116.3421 117.4478 118.0769 1.3563 -124.8538 -115.6574 127.622 1.4119 -0.0001 -88.7305 88.7303 -117.9852 153.2843 -29.2548 117.985 29.2545 -153.2846 0.3316 88.6466 -88.8261 -117.2539 -28.9389 153.5885 118.1657 -153.5193 29.008 -0.3318 -88.6468 88.8259 117.2536 28.9386 -153.5887 -118.166 153.5191 -29.0083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.11007 0.00030 0.00260 0.00395 0.00440 0.00961 0.01285 0.01293 0.01363 0.01520 0.01548 0.01698 0.01717 0.01725 0.01881 0.01938 0.01941 0.02181 0.02344 0.02531 0.02545 0.02562 0.02816 0.02844 0.02930 0.03028 0.03366 0.03530 0.03556 0.04139 0.04179 0.04185 0.04441 0.04450 0.04508 0.04843 0.04848 0.04914 0.05088 0.05156 0.05179 0.05254 0.05597 0.05713 0.05889 0.06039 0.06208 0.06436 0.06506 0.07294 0.07554 0.07898 0.07980 0.08682 0.08758 0.10202 0.10280 0.10914 0.11030 0.12000 0.13498 0.13716 0.14344 0.14666 0.16439 0.17868 0.20451 0.20661 0.21814 0.22057 0.22288 0.22764 0.23768 0.26382 0.28636 0.28834 0.29968 0.30297 0.33530 0.33639 0.33753 0.33865 0.33874 0.33900 0.34009 0.34015 0.34030 0.34166 0.34229 0.34261 0.34543 0.34545 0.34761 0.34763 0.35204 0.35486 R4 R23 R3 D117 D113 1 -0.63245 0.36075 0.18691 0.10394 -0.10394 D141 D129 D125 D137 D115 Angle between quadratic step and forces= 89.13 degrees. 1 2 0.00000139 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 2.92437 2.92437 2.69175 3.80360 2.96660 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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 2.92437 2.92437 2.69175 3.80360 2.96660 2.94427 2.07492 2.96660 2.94427 2.07492 2.94083 2.94083 2.91688 2.06887 2.96465 2.07440 2.96465 2.07440 2.07148 2.92047 2.92412 2.92412 3.31387 2.92483 2.08079 2.08079 2.92488 2.08163 2.08398 2.92488 2.08163 2.08398 2.87865 2.07969 2.07969 2.87090 2.07928 2.07915 2.87090 2.07928 2.07915 1.68987 1.62822 2.13872 1.62822 2.13872 2.11030 1.46611 1.52013 2.24079 1.56395 2.17299 2.25428 1.46611 1.52013 2.24079 1.56395 2.17299 2.25428 1.59951 1.59951 1.67104 1.65808 1.57699 2.15326 1.57699 2.15326 2.18101 1.53521 1.56840 2.23865 1.47854 2.22892 2.17936 1.53521 1.56840 2.23865 1.47854 2.22892 2.17936 1.57383 1.57383 2.17069 1.65336 2.16198 2.16198 1.72188 1.67626 1.67626 2.07860 2.07860 1.45815 2.05097 1.44576 1.44576 1.67525 1.95224 1.95224 2.00007 2.00007 1.87989 1.68539 1.95236 1.92343 1.99977 2.01235 1.88451 1.68539 1.95236 1.92343 1.99977 2.01235 1.88451 1.60013 2.00217 2.00217 1.98245 1.98245 1.88592 1.58975 2.00047 2.00327 1.98319 1.98794 1.88915 1.58975 2.00047 2.00327 1.98319 1.98794 1.88915 1.54965 1.56225 1.56225 2.09680 2.09680 2.08873 3.18003 3.14159 -0.05557 -1.62480 2.21417 1.58005 0.01082 -2.43339 -2.42862 2.28533 -0.15888 0.05557 1.62480 -2.21417 -1.58005 -0.01082 2.43339 2.42862 -2.28533 0.15888 -0.01082 -1.68277 1.68277 0.01082 -2.30562 2.30562 1.09124 -3.08512 -1.01559 -1.09124 1.01559 3.08512 -3.14159 -1.03476 1.03476 0.05460 -1.52296 2.42754 1.57517 -0.00239 -2.33508 -2.27143 2.43419 0.10151 -0.00989 1.46868 -2.43088 -1.47621 0.00235 2.38598 2.42516 -2.37946 0.00416 -0.05460 1.52296 -2.42754 -1.57517 0.00239 2.33508 2.27143 -2.43419 -0.10151 0.00989 -1.46868 2.43088 1.47621 -0.00235 -2.38598 -2.42516 2.37946 -0.00416 0.01074 -1.56095 2.43836 1.61329 0.04161 -2.24227 -0.01074 1.56095 -2.43836 -1.61329 -0.04161 2.24227 0.00238 1.65574 -2.31253 -1.65574 -0.00238 2.31253 2.31491 -2.31491 0.00000 -0.00239 -1.57649 2.31888 1.53289 -0.04121 -2.42902 -2.42602 2.28307 -0.10475 0.00239 1.57649 -2.31888 -1.53289 0.04121 2.42902 2.42602 -2.28307 0.10475 3.14159 1.05532 -1.05532 1.36272 -0.72356 -2.83420 -1.36272 2.83420 0.72356 -0.00000 -2.08627 2.08627 3.11405 -1.07784 1.01882 -1.36408 0.72720 2.82387 1.36787 -2.82403 -0.72736 0.00577 2.09705 -2.08947 -3.11405 1.07784 -1.01882 1.36408 -0.72720 -2.82387 -1.36787 2.82403 0.72736 -0.00577 -2.09706 2.08947 0.00000 2.09716 -2.09716 -2.10300 -0.00584 2.08302 2.10300 -2.08302 0.00584 0.00000 2.04224 -2.04224 2.04838 -2.19257 0.00615 -2.04838 -0.00615 2.19257 -0.00660 2.03056 -2.04985 -2.06083 -0.02367 2.17911 2.01861 -2.22742 -0.02464 0.00660 -2.03056 2.04985 2.06083 0.02367 -2.17911 -2.01861 2.22742 0.02464 -0.00000 -1.54864 1.54864 -2.05923 2.67532 -0.51059 2.05923 0.51059 -2.67532 0.00579 1.54718 -1.55031 -2.04646 -0.50508 2.68063 2.06238 -2.67942 0.50629 -0.00579 -1.54718 1.55031 2.04646 0.50508 -2.68063 -2.06238 2.67942 -0.50629 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000007 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.772501e-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 R39 R40 R41 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 22 22 22 25 25 25 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 28 19 20 21 22 23 24 25 26 27 28 29 30 28 31 32 28 33 34 1.5475 1.5475 1.4244 2.0128 1.5699 1.558 1.098 1.5699 1.558 1.098 1.5562 1.5562 1.5435 1.0948 1.5688 1.0977 1.5688 1.0977 1.0962 1.5454 1.5474 1.5474 1.7536 1.5478 1.1011 1.1011 1.5478 1.1016 1.1028 1.5478 1.1016 1.1028 1.5233 1.1005 1.1005 1.5192 1.1003 1.1002 1.5192 1.1003 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 16 17 17 18 15 15 15 19 19 20 15 15 15 22 22 23 15 15 15 25 25 26 16 16 16 28 28 29 17 17 17 28 28 31 18 18 18 28 28 33 15 15 15 19 19 22 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 17 18 17 18 28 18 28 28 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 28 33 34 33 34 34 19 22 25 22 25 25 96.8223 93.2903 122.5395 93.2903 122.5395 120.9115 84.0019 87.0969 128.388 89.6077 124.5031 129.1609 84.0019 87.0969 128.388 89.6077 124.5031 129.1609 91.6453 91.6453 95.7437 95.0008 90.3552 123.3726 90.3552 123.3726 124.9629 87.9611 89.8629 128.2651 84.7141 127.7076 124.868 87.9611 89.8629 128.2651 84.7141 127.7076 124.868 90.1739 90.1739 124.3711 94.7304 123.8722 123.8722 98.6564 96.0428 96.0428 119.0951 119.0951 83.546 117.5117 82.8359 82.8359 95.9847 111.8551 111.855 114.5958 114.5958 107.7097 96.5656 111.8618 110.2045 114.5785 115.2989 107.9744 96.5656 111.8618 110.2045 114.5785 115.2989 107.9744 91.6807 114.7161 114.716 113.5858 113.5858 108.0551 91.0859 114.6187 114.779 113.6283 113.9007 108.2405 91.0859 114.6187 114.7791 113.6282 113.9007 108.2405 88.7887 89.5105 89.5105 120.138 120.138 119.6757 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A97 1 15 28 16 -1 182.2024 -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 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 1 17 17 17 18 18 18 28 28 28 1 1 1 16 16 16 18 18 18 28 28 28 1 1 1 16 16 16 17 17 17 28 28 28 16 16 16 17 17 17 18 18 18 15 15 15 20 20 20 21 21 21 15 15 15 23 23 23 24 24 24 15 15 15 26 26 26 27 27 27 16 16 16 29 29 29 30 30 30 17 17 17 31 31 31 32 32 32 18 18 18 33 33 33 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 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 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 28 28 28 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 17 18 16 17 18 16 17 18 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 19 20 21 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 25 26 27 19 22 25 19 22 25 19 22 25 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 28 33 34 28 33 34 28 33 34 15 22 25 15 22 25 15 22 25 15 19 25 15 19 25 15 19 25 15 19 22 15 19 22 15 19 -3.184 -93.0944 126.8627 90.5301 0.6197 -139.4232 -139.1497 130.9399 -9.1029 3.184 93.0944 -126.8627 -90.5301 -0.6197 139.4232 139.1497 -130.94 9.1029 -0.6199 -96.4159 96.4159 0.6199 -132.102 132.102 62.5233 -176.7643 -58.1891 -62.5235 58.189 176.7641 -180.0001 -59.2877 59.2875 3.1284 -87.2592 139.0879 90.2505 -0.1371 -133.79 -130.1434 139.469 5.8161 -0.5667 84.1489 -139.2793 -84.5807 0.1349 136.7067 138.9512 -136.3332 0.2386 -3.1284 87.2592 -139.0879 -90.2505 0.1371 133.79 130.1434 -139.469 -5.8161 0.5667 -84.1489 139.2793 84.5807 -0.1349 -136.7067 -138.9512 136.3332 -0.2386 0.6151 -89.4359 139.7075 92.435 2.384 -128.4726 -0.6151 89.4359 -139.7075 -92.435 -2.384 128.4726 0.1362 94.8671 -132.4984 -94.8671 -0.1362 132.4984 132.6345 -132.6345 0.0 -0.1372 -90.3261 132.8622 87.8279 -2.361 -139.1727 -139.0009 130.8103 -6.0015 0.1372 90.3261 -132.8622 -87.8279 2.361 139.1727 139.0009 -130.8103 6.0015 179.9999 60.4652 -60.4655 78.0778 -41.4569 -162.3876 -78.078 162.3874 41.4566 -0.0001 -119.5348 119.5345 178.4219 -61.756 58.374 -78.1564 41.6656 161.7957 78.3729 -161.805 -41.675 0.3302 120.1523 -119.7177 -178.4222 61.7558 -58.3743 78.1562 -41.6659 -161.7959 -78.3731 161.8048 41.6747 -0.3304 -120.1525 119.7174 0.0001 120.1587 -120.1585 -120.4928 -0.3342 119.3486 120.493 -119.3484 0.3345 0.0001 117.0116 -117.0113 117.3639 -125.6246 0.3525 -117.3636 -0.3521 125.625 -0.3783 116.3424 -117.4475 -118.0766 -1.3559 124.8541 115.6577 -127.6216 -1.4116 0.3785 -116.3421 117.4478 118.0769 1.3563 -124.8538 -115.6574 127.622 1.4119 -0.0001 -88.7305 88.7303 -117.9852 153.2843 -29.2548 117.985 29.2545 -153.2846 0.3316 88.6466 -88.8261 -117.2539 -28.9389 153.5885 118.1657 -153.5193 29.008 -0.3318 -88.6468 88.8259 117.2536 28.9386 -153.5887 -118.166 153.5191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 330 A 314 A 314 526 330 57 57 1127.2786586431 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 -0.0319606033 0.000000 1.547512 0.000000 1.547512 2.314853 0.000000 1.424413 2.162586 2.162586 0.000000 2.086031 1.569856 1.569856 2.578326 0.000000 2.139640 1.558041 2.787639 1.556218 2.204188 0.000000 2.389709 1.098000 3.242188 3.156477 2.371252 2.407021 0.000000 2.139640 2.787639 1.558041 1.556218 2.204188 2.308327 3.882485 0.000000 2.389709 3.242188 1.098000 3.156477 2.371252 3.882485 4.020203 2.407021 0.000000 2.556133 2.208396 2.208396 2.105515 1.543544 1.568827 3.189103 1.568827 3.189103 0.000000 3.061521 2.356662 2.356662 3.673113 1.094798 3.147458 2.795588 3.147458 2.795588 2.349012 0.000000 3.132735 2.398101 3.882991 2.390926 3.183834 1.097728 2.931274 3.241210 4.978964 2.373875 4.002539 0.000000 3.132735 3.882991 2.398101 2.390926 3.183834 3.241210 4.978964 1.097728 2.931274 2.373875 4.002539 4.029080 0.000000 3.652200 3.149634 3.149634 3.083980 2.344050 2.362152 4.005010 2.362152 4.005010 1.096178 2.789772 2.808947 2.808947 0.000000 2.012776 3.129990 3.129990 3.004310 3.925067 3.907616 3.421289 3.907616 3.421289 4.566642 4.708806 4.688864 4.688864 5.662766 0.000000 2.715885 3.416073 3.416075 4.052824 4.002880 4.644986 3.404602 4.644988 3.404605 5.085383 4.463139 5.497015 5.497017 6.143198 1.545447 0.000000 2.664841 4.138437 3.316893 3.223896 4.564234 4.557605 4.702705 3.829380 3.387973 4.947786 5.414822 5.383459 4.280311 5.997496 1.547376 2.666169 0.000000 2.664841 3.316894 4.138437 3.223894 4.564234 3.829379 3.387975 4.557603 4.702705 4.947785 5.414823 4.280310 5.383457 5.997495 1.547376 2.666169 2.645903 0.000000 4.061300 4.842352 4.842352 5.256407 5.539562 5.974107 4.730232 5.974107 4.730232 6.545523 6.005747 6.736856 6.736856 7.622346 2.298420 1.547755 3.063607 3.063609 0.000000 2.845853 3.625628 3.004761 4.205404 3.757688 4.858902 3.783403 4.416327 2.676727 4.951131 4.083039 5.831958 5.181378 5.956918 2.206308 1.101107 2.851922 3.583125 2.242018 0.000000 2.845855 3.004761 3.625634 4.205405 3.757693 4.416327 2.676725 4.858906 3.783411 4.951134 4.083045 5.181376 5.831963 5.956921 2.206308 1.101107 3.583125 2.851920 2.242017 1.778345 0.000000 4.033952 5.376278 4.777358 4.660731 5.957121 5.912877 5.731252 5.375690 4.720806 6.444476 6.738299 6.651560 5.801611 7.510286 2.310344 3.076591 1.547780 3.057208 2.636736 3.449545 4.070765 0.000000 2.796662 4.294818 2.892184 3.433992 4.334213 4.775133 4.955099 3.570656 2.654395 4.810541 5.080167 5.725384 3.903098 5.807464 2.208441 2.853959 1.101553 3.568726 3.443016 2.597866 3.807000 2.242178 0.000000 2.735902 4.205292 3.450841 2.765906 4.662013 4.232361 4.905548 3.486114 3.746055 4.690169 5.635611 4.949774 3.800873 5.682703 2.188433 3.568064 1.102794 2.796135 4.051128 3.794359 4.339884 2.251803 1.783065 0.000000 4.033952 4.777357 5.376278 4.660731 5.957120 5.375689 4.720805 5.912877 5.731252 6.444475 6.738298 5.801610 6.651560 7.510286 2.310344 3.076588 3.057210 1.547780 2.636736 4.070765 3.449538 2.627044 4.058032 3.409662 0.000000 2.796659 2.892182 4.294816 3.433986 4.334211 3.570649 2.654395 4.775128 4.955099 4.810537 5.080168 3.903090 5.725379 5.807459 2.208441 2.853962 3.568726 1.101553 3.443023 3.807000 2.597866 4.058032 4.354803 3.747757 2.242179 0.000000 2.735904 3.450847 4.205292 2.765907 4.662017 3.486118 3.746062 4.232360 4.905548 4.690171 5.635616 3.800878 4.949772 5.682705 2.188433 3.568064 2.796133 1.102794 4.051129 4.339884 3.794359 3.409655 3.747757 2.495258 2.251803 1.783065 0.000000 3.765708 4.787948 4.787948 4.642731 5.638059 5.575123 4.867019 5.575124 4.867019 6.316802 6.341088 6.245726 6.245727 7.412516 1.753624 2.203255 2.189236 2.189236 1.523314 2.987944 2.987942 1.519213 2.980462 2.967551 1.519213 2.980465 2.967548 0.000000 4.754927 5.270871 5.648500 5.958588 6.122107 6.477782 4.933341 6.787747 5.612404 7.179991 6.512343 7.139609 7.625684 8.240484 3.076091 2.243015 4.055169 3.425090 1.100527 3.041380 2.466214 3.541781 4.515485 4.966258 2.804396 3.554211 4.496543 2.207535 0.000000 4.754923 5.648497 5.270867 5.958585 6.122104 6.787744 5.612402 6.477778 4.933337 7.179988 6.512340 7.625682 7.139605 8.240480 3.076088 2.243015 3.425083 4.055169 1.100527 2.466214 3.041381 2.804394 3.554198 4.496537 3.541782 4.515491 4.966256 2.207535 1.781312 0.000000 4.728232 6.088957 5.208521 5.459845 6.481400 6.732381 6.439775 5.950319 4.918972 7.087304 7.160219 7.550307 6.300363 8.136687 3.081250 3.430669 2.241696 4.048999 2.802360 3.552928 4.501628 1.100310 2.464438 3.057749 3.535370 4.978518 4.480145 2.204235 3.743142 2.521306 0.000000 4.714928 6.055335 5.554088 5.083725 6.728682 6.383734 6.435594 5.911791 5.595596 7.026239 7.589363 7.006713 6.242238 8.067551 3.091033 4.070323 2.243572 3.418334 3.545624 4.522320 4.992177 1.100240 3.038367 2.480303 2.795448 4.492103 3.524851 2.207479 4.303428 3.747203 1.782993 0.000000 4.728229 5.208516 6.088953 5.459842 6.481396 5.950315 4.918966 6.732379 6.439772 7.087300 7.160214 6.300359 7.550305 8.136683 3.081247 3.430662 4.048999 2.241695 2.802358 4.501622 3.552914 3.535370 4.978516 4.480150 1.100310 2.464438 3.057750 2.204235 2.521306 3.743143 4.296905 3.739099 0.000000 4.714931 5.554090 6.055339 5.083730 6.728685 5.911794 5.595597 6.383739 6.435598 7.026242 7.589365 6.242240 7.006718 8.067555 3.091035 4.070323 3.418341 2.243572 3.545624 4.992180 4.522314 2.795449 4.492108 3.524864 1.100240 3.038366 2.480304 2.207479 3.747203 4.303428 3.739098 2.513854 1.782993 0.000000 C16H18 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 0 192.17119999999994 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;22;25;28;7;9;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9353,0,.0329;1.7664,-1.1574,.6366;1.7664,1.1574,.6366;1.6698,0,-1.1876;2.6726,0,1.1877;2.5864,-1.1542,-.6881;1.4155,-2.0101,1.2328;2.5864,1.1542,-.6881;1.4155,2.0101,1.2328;3.4867,0,-.1236;3.1039,0,2.194;2.9553,-2.0145,-1.2614;2.9553,2.0145,-1.2614;4.5818,0,-.1722;-1.0774,0,.0285;-1.3134,0,1.5559;-1.2386,1.323,-.7577;-1.2386,-1.323,-.7577;-2.8593,0,1.4803;-.8781,.8892,2.0379;-.8781,-.8892,2.0379;-2.7856,1.3135,-.8047;-.8019,2.1774,-.2168;-.7369,1.2476,-1.7369;-2.7856,-1.3135,-.8047;-.8018,-2.1774,-.2168;-.7369,-1.2476,-1.7369;-2.8296,0,-.0427;-3.341,-.8907,1.9114;-3.341,.8907,1.9114;-3.2655,2.1485,-.2725;-3.2159,1.2569,-1.8158;-3.2655,-2.1485,-.2725;-3.2159,-1.2569,-1.8158; 1.3588635 0.3999751 0.3960400 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= 330 330 330 330 330 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -619.492528351267 -619.492528351 1 0.1852 6.121232813241e+02 -3.686537358711e+03 1.327674850996e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220999198 LenY= 3220889857 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. 0.1852 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. 10210 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= 2.93D-14 1.00D-09 XBig12= 3.15D+02 9.60D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.93D-14 1.00D-09 XBig12= 4.46D+01 7.53D-01. 102 vectors produced by pass 2 Test12= 2.93D-14 1.00D-09 XBig12= 1.19D+00 2.48D-01. 102 vectors produced by pass 3 Test12= 2.93D-14 1.00D-09 XBig12= 2.50D-02 2.52D-02. 102 vectors produced by pass 4 Test12= 2.93D-14 1.00D-09 XBig12= 3.44D-04 2.76D-03. 102 vectors produced by pass 5 Test12= 2.93D-14 1.00D-09 XBig12= 4.47D-06 2.11D-04. 102 vectors produced by pass 6 Test12= 2.93D-14 1.00D-09 XBig12= 4.34D-08 1.72D-05. 70 vectors produced by pass 7 Test12= 2.93D-14 1.00D-09 XBig12= 3.93D-10 2.04D-06. 24 vectors produced by pass 8 Test12= 2.93D-14 1.00D-09 XBig12= 3.40D-12 1.66D-07. 3 vectors produced by pass 9 Test12= 2.93D-14 1.00D-09 XBig12= 2.84D-14 1.34D-08. 2 vectors produced by pass 10 Test12= 2.93D-14 1.00D-09 XBig12= 1.17D-15 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 813 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.094 0.000 138.439 -13.026 -0.000 139.906 257.261 0.000 166.888 -19.646 0.000 174.937 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 H C H C H H H H C C C C C H H C H H C H H C H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.11237 0.01731 0.01731 0.14101 -0.00124 -0.00547 -0.00137 -0.00547 -0.00137 0.02731 0.00051 0.00026 0.00026 0.00350 0.00735 -0.04947 -0.05495 -0.05495 0.01756 0.00001 0.00001 0.01612 -0.00005 -0.00010 0.01612 -0.00005 -0.00010 -0.08982 -0.00086 -0.00086 -0.00082 -0.00076 -0.00082 -0.00076 -63.16085 9.72878 9.72878 79.26168 -0.69608 -3.07745 -3.05549 -3.07745 -3.05549 15.35010 1.12920 0.57213 0.57213 7.82009 4.13000 -27.80656 -30.88577 -30.88578 9.86947 0.02754 0.02755 9.06028 -0.11162 -0.22300 9.06027 -0.11163 -0.22298 -50.48852 -1.91467 -1.91465 -1.82431 -1.69285 -1.82429 -1.69286 -22.53736 3.47147 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 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