Gaussian 16 GINC-N6012 ZW519 K-TS-cubene-fo_tight_redo ES64L-G16RevC.02 17-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 53 53 290 (5D, 7F) def2SVP 87 87 87 C1[X(C15H16)] C1[X(C15H16)] C1[X(C15H16)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 180.16049999999996 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;20;23;7;9;11;12;13;14;21;22;24;25;26;27;28;29;30;31/rA:31nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0C0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8571,-.0001,.0824;1.6793,-1.1659,.6547;1.6792,1.1654,.6555;1.5028,.0004,-1.1624;2.6098,-.0004,1.1577;2.4366,-1.1609,-.7075;1.3461,-2.0079,1.2746;2.4365,1.1614,-.7067;1.3459,2.0069,1.276;3.3582,.0001,-.1894;3.0886,-.0007,2.1417;2.7796,-2.0178,-1.302;2.7794,2.0188,-1.3005;4.4494,.0002,-.2876;-1.3066,0,.0859;-1.5704,-1.3349,-.6347;-1.5702,1.3349,-.6348;-2.9575,.0001,.4475;-1.8842,.0001,1.4635;-3.0786,-1.3361,-.2856;-.9716,-2.1698,-.2334;-1.3576,-1.2512,-1.709;-3.0784,1.3361,-.2861;-1.3569,1.2513,-1.709;-.9715,2.1697,-.2331;-1.7433,-.9162,2.0457;-1.7431,.9166,2.0455;-3.7329,-1.2721,-1.1653;-3.4307,-2.1704,.3416;-3.4309,2.1706,.3407;-3.7324,1.2716,-1.1659; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9492045.1.houk_pod_xgold.q/Gau-8199.inp" -scrdir="/work/9492045.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 K-TS-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 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 12 12 12 1 1 12 1 1 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 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 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 0 1 1 0 1 1 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 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 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 20 20 23 23 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 20 21 22 23 24 25 19 20 23 26 27 28 29 30 31 1.5371 1.5371 1.4023 2.1637 1.5739 1.5586 1.0974 1.5739 1.5586 1.0974 1.5581 1.5581 1.5411 1.0943 1.5703 1.0978 1.5703 1.0978 1.0956 1.5398 1.5398 1.69 1.4937 1.548 1.1031 1.0984 1.548 1.0984 1.1031 1.4779 1.5289 1.5289 1.0948 1.0948 1.0982 1.1016 1.1016 1.0982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 15 15 15 20 20 21 15 15 15 23 23 24 15 15 19 19 20 15 15 18 18 26 16 16 16 18 18 28 17 17 17 18 18 30 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 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 19 17 18 19 18 19 20 21 22 21 22 22 23 24 25 24 25 25 20 23 20 23 23 26 27 26 27 27 18 28 29 28 29 29 18 30 31 30 31 31 98.634 94.8461 122.2986 94.8459 122.2915 117.5086 82.7384 86.104 129.0376 89.4096 124.5502 130.071 82.7386 86.1043 129.0375 89.4098 124.5501 130.0708 90.9479 90.948 96.3599 95.5651 90.4573 123.082 90.4576 123.0814 124.9962 88.0713 89.9506 128.4995 84.0904 127.654 124.9222 88.0711 89.9504 128.4995 84.09 127.654 124.9226 90.1824 90.1821 124.199 95.3723 123.7105 123.7105 99.8206 99.8144 112.8424 120.2119 86.1482 111.4357 86.1491 111.4292 93.5581 113.1296 111.008 116.5054 114.1693 107.9608 93.5573 111.0128 113.124 114.1753 116.5009 107.9611 88.5505 88.5497 112.7788 112.7849 121.8254 116.1418 116.1395 117.3244 117.3281 113.6629 91.7361 113.5625 116.1322 112.3532 114.4689 108.0468 91.7373 116.137 113.5577 114.4749 112.3467 108.0462 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A88 A89 1 1 15 15 18 18 16 16 -1 -2 185.9688 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.2083 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 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 19 19 19 1 1 1 16 16 16 18 18 18 19 19 19 16 16 17 17 1 1 16 16 17 17 15 15 15 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 20 20 23 23 15 15 15 19 19 19 23 23 23 15 15 15 19 19 19 20 20 20 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 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 18 18 18 18 18 18 18 18 18 18 18 18 18 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 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 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 19 16 17 19 16 17 19 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 20 21 22 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 24 25 20 23 20 23 26 27 26 27 26 27 18 28 29 18 28 29 18 28 29 18 30 31 18 30 31 18 30 31 26 27 26 27 16 28 29 16 28 29 16 28 29 17 30 31 17 30 31 17 30 31 -4.3889 -94.2895 124.8627 91.2711 1.3705 -139.4773 -141.7169 128.3825 -12.4652 4.3889 94.2896 -124.8627 -91.2713 -1.3705 139.4772 141.721 -128.3783 12.4694 -1.368 -97.7454 97.7454 1.368 -131.8158 131.8068 -54.5785 -177.8228 63.805 177.8621 54.6177 -63.7545 61.6451 -61.5993 -179.9715 4.2575 -86.2468 140.1465 90.4052 -0.0991 -133.7058 -128.8324 140.6633 7.0566 -1.2297 82.8589 -140.1883 -83.9914 0.0973 137.05 138.9144 -136.9969 -0.0442 -4.2575 86.2465 -140.1469 -90.4054 0.0986 133.7052 128.8324 -140.6636 -7.057 1.2297 -82.8586 140.1881 83.9916 -0.0968 -137.0501 -138.9144 136.9973 0.044 1.345 -88.805 140.8745 92.4047 2.2547 -128.0658 -1.345 88.8049 -140.8743 -92.4046 -2.2547 128.0661 0.0984 95.4713 -132.2154 -95.4708 -0.0979 132.2155 132.3141 -132.313 0.0003 -0.0993 -90.2994 132.5734 87.9667 -2.2333 -139.3605 -139.442 130.358 -6.7692 0.0988 90.2992 -132.5736 -87.967 2.2333 139.3605 139.4417 -130.358 6.7692 168.5927 47.743 -73.8061 -83.891 155.2593 33.7101 -0.6156 -121.4653 116.9855 49.1726 -71.6771 166.7737 -168.6074 73.784 -47.7651 83.873 -33.7357 -155.2848 0.5981 -117.0106 121.4403 -49.1934 -166.802 71.6489 0.6223 -121.2691 121.2869 -0.6046 -68.8228 68.8138 42.5364 -179.827 179.8296 -42.5338 0.6792 116.0401 -117.774 118.7659 -125.8733 0.3126 -114.2569 1.1039 127.2898 -0.6599 117.8023 -116.0129 114.2829 -127.2549 -1.0701 -118.738 -0.2757 125.9091 -38.1628 -179.0145 179.0173 38.1656 -0.6178 -117.0342 119.2447 -52.2492 -168.6656 67.6134 86.7742 -29.6422 -153.3632 0.6003 -119.2701 117.0103 52.2289 -67.6414 168.639 -86.7922 153.3374 29.6178 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 305 A 290 A 487 305 986.7799001457 31 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 2 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01978 0.00044 0.00194 0.00445 0.00581 0.00981 0.00982 0.01224 0.01309 0.01364 0.01533 0.01587 0.01823 0.01826 0.01873 0.01953 0.01970 0.02127 0.02292 0.02516 0.02549 0.02791 0.02923 0.03040 0.03114 0.03174 0.03281 0.03536 0.03986 0.04072 0.04153 0.04211 0.04303 0.04430 0.04711 0.04813 0.04878 0.05121 0.05175 0.05538 0.05828 0.06108 0.06184 0.06917 0.07356 0.07510 0.07954 0.08089 0.08620 0.10069 0.10585 0.12025 0.12193 0.13289 0.13488 0.14143 0.14272 0.14686 0.15521 0.16611 0.18909 0.21911 0.22749 0.22798 0.23433 0.23667 0.26541 0.27680 0.29161 0.30445 0.33449 0.33506 0.33795 0.33822 0.34595 0.34613 0.34659 0.34664 0.34727 0.34765 0.34853 0.34855 0.34888 0.35383 0.35537 0.35556 0.35660 1.127570259e-16 0.00000000e+00 Linear search 1 2 0.00000552 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 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 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 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1.94484 1.50352 1.94484 1.63294 1.97443 1.93747 2.03336 1.99268 1.88426 1.63294 1.93747 1.97443 1.99268 2.03336 1.88426 1.54548 1.54549 1.96841 1.96842 2.12623 2.02701 2.02701 2.04774 2.04774 1.98378 1.60112 1.98202 2.02691 1.96089 1.99788 1.88576 1.60112 2.02691 1.98202 1.99788 1.96089 1.88576 3.24582 2.95307 -0.07660 -1.64566 2.17928 1.59299 0.02392 -2.43432 -2.47339 2.24073 -0.21751 0.07660 1.64566 -2.17928 -1.59299 -0.02392 2.43432 2.47341 -2.24071 0.21753 -0.02388 -1.70597 1.70597 0.02388 -2.30057 2.30052 -0.95291 -3.10392 1.11319 3.10402 0.95301 -1.11307 1.07557 -1.07543 -3.14152 0.07431 -1.50528 2.44602 1.57787 -0.00172 -2.33360 -2.24856 2.45503 0.12315 -0.02146 1.44617 -2.44675 -1.46594 0.00169 2.39196 2.42451 -2.39105 -0.00078 -0.07431 1.50528 -2.44602 -1.57787 0.00172 2.33360 2.24856 -2.45504 -0.12315 0.02146 -1.44617 2.44675 1.46594 -0.00169 -2.39196 -2.42450 2.39105 0.00078 0.02348 -1.54994 2.45872 1.61276 0.03934 -2.23519 -0.02348 1.54994 -2.45872 -1.61276 -0.03934 2.23519 0.00171 1.66628 -2.30760 -1.66627 -0.00171 2.30760 2.30931 -2.30931 0.00000 -0.00172 -1.57602 2.31386 1.53532 -0.03897 -2.43228 -2.43370 2.27519 -0.11812 0.00172 1.57602 -2.31386 -1.53532 0.03897 2.43228 2.43370 -2.27519 0.11812 2.94245 0.83326 -1.28813 -1.46396 2.71004 0.58865 -0.01062 -2.11981 2.04198 0.85830 -1.25089 2.91090 -2.94243 1.28815 -0.83325 1.46396 -0.58865 -2.71004 0.01062 -2.04198 2.11981 -0.85829 -2.91090 1.25089 0.01074 -2.11665 2.11664 -0.01074 -1.20108 1.20105 0.74252 -3.13854 3.13854 -0.74252 0.01172 2.02510 -2.05573 2.07267 -2.19713 0.00523 -1.99435 0.01903 2.22139 -0.01172 2.05572 -2.02511 1.99435 -2.22139 -0.01904 -2.07267 -0.00523 2.19713 -0.66611 -3.12444 3.12444 0.66611 -0.01066 -2.04249 2.08138 -0.91175 -2.94358 1.18030 1.51461 -0.51722 -2.67653 0.01066 -2.08138 2.04249 0.91175 -1.18029 2.94358 -1.51461 2.67653 0.51722 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000030 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.510108e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 20 20 23 23 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 20 21 22 23 24 25 19 20 23 26 27 28 29 30 31 1.5371 1.5371 1.4023 2.1637 1.5739 1.5586 1.0974 1.5739 1.5586 1.0974 1.5581 1.5581 1.5411 1.0943 1.5703 1.0978 1.5703 1.0978 1.0956 1.5398 1.5398 1.6901 1.4938 1.548 1.1031 1.0984 1.548 1.0984 1.1031 1.4778 1.5289 1.5289 1.0948 1.0948 1.0982 1.1016 1.1016 1.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 15 20 20 21 15 15 15 23 23 24 15 15 19 19 20 15 15 18 18 26 16 16 16 18 18 28 17 17 17 18 18 30 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 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 19 17 18 19 18 19 20 21 22 21 22 22 23 24 25 24 25 25 20 23 20 23 23 26 27 26 27 27 18 28 29 28 29 29 18 30 31 30 31 31 98.6333 94.8462 122.2949 94.8462 122.2927 117.5118 82.7393 86.1042 129.0376 89.4098 124.55 130.0704 82.7393 86.1042 129.0376 89.4098 124.5501 130.0704 90.9475 90.9475 96.3591 95.5643 90.457 123.0821 90.457 123.0821 124.9965 88.0715 89.9506 128.4991 84.0907 127.654 124.9224 88.0714 89.9506 128.4991 84.0907 127.654 124.9224 90.1824 90.1824 124.1992 95.3721 123.7103 123.7103 99.8266 99.8255 112.835 120.2061 86.1454 111.4312 86.1453 111.4312 93.5606 113.1265 111.0091 116.5032 114.172 107.9602 93.5607 111.0089 113.1265 114.172 116.5033 107.9601 88.5497 88.5499 112.7819 112.7818 121.824 116.1392 116.1392 117.3269 117.3268 113.6622 91.7375 113.5616 116.1337 112.3506 114.4702 108.0463 91.7374 116.1336 113.5617 114.4701 112.3508 108.0464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A88 1 15 18 16 -1 185.972 -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 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 19 19 19 1 1 1 16 16 16 18 18 18 19 19 19 16 16 17 17 1 1 16 16 17 17 15 15 15 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 20 20 23 23 15 15 15 19 19 19 23 23 23 15 15 15 19 19 19 20 20 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 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 18 18 18 18 18 18 18 18 18 18 18 18 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 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 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 19 16 17 19 16 17 19 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 20 21 22 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 24 25 20 23 20 23 26 27 26 27 26 27 18 28 29 18 28 29 18 28 29 18 30 31 18 30 31 18 30 31 26 27 26 27 16 28 29 16 28 29 16 28 29 17 30 31 17 30 31 17 30 -4.3888 -94.2896 124.8634 91.2714 1.3706 -139.4764 -141.7145 128.3847 -12.4623 4.3888 94.2896 -124.8634 -91.2714 -1.3706 139.4764 141.7158 -128.3835 12.4636 -1.3681 -97.7446 97.7447 1.3681 -131.8131 131.8103 -54.598 -177.8418 63.7804 177.8469 54.6031 -63.7747 61.6254 -61.6184 -179.9962 4.2575 -86.2463 140.1467 90.4052 -0.0985 -133.7055 -128.8331 140.6631 7.0562 -1.2298 82.8592 -140.1882 -83.9923 0.0967 137.0493 138.9139 -136.997 -0.0445 -4.2575 86.2463 -140.1467 -90.4053 0.0985 133.7055 128.8331 -140.6632 -7.0562 1.2298 -82.8592 140.1882 83.9924 -0.0967 -137.0493 -138.9139 136.9971 0.0445 1.3451 -88.8048 140.8741 92.4042 2.2543 -128.0667 -1.3451 88.8048 -140.8741 -92.4042 -2.2543 128.0668 0.0978 95.4705 -132.2158 -95.4705 -0.0978 132.2159 132.3136 -132.3137 0.0 -0.0987 -90.2991 132.5742 87.9675 -2.2329 -139.3595 -139.4408 130.3588 -6.7679 0.0987 90.2991 -132.5743 -87.9675 2.2329 139.3595 139.4408 -130.3588 6.7678 168.5898 47.7423 -73.8047 -83.8785 155.274 33.727 -0.6084 -121.4559 116.9971 49.1769 -71.6706 166.7824 -168.5888 73.8057 -47.7411 83.8789 -33.7266 -155.2734 0.6088 -116.9968 121.4564 -49.1764 -166.782 71.6712 0.615 -121.275 121.2746 -0.6154 -68.8166 68.8151 42.543 -179.8254 179.8252 -42.5431 0.6714 116.0298 -117.7846 118.7551 -125.8865 0.2992 -114.268 1.0904 127.276 -0.6718 117.784 -116.0303 114.2676 -127.2767 -1.091 -118.7556 -0.2998 125.8858 -38.1653 -179.0174 179.0172 38.1651 -0.6107 -117.026 119.2547 -52.2392 -168.6546 67.6261 86.7811 -29.6342 -153.3535 0.611 -119.2541 117.0265 52.2396 -67.6255 168.6551 -86.7807 153.3541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0257265647 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 0 180.16049999999996 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5.180288 5.110430 6.013701 4.227613 5.289059 6.108283 2.188618 1.098387 2.808398 2.962585 3.450792 2.235001 1.780558 0.000000 4.172627 5.457274 4.853019 4.852243 6.018887 6.069016 5.761367 5.534156 4.739673 6.574831 6.761071 6.826614 5.984597 7.645797 2.250171 3.087124 1.548000 1.528929 2.504297 2.672182 4.090574 3.417901 0.000000 3.111318 4.544677 3.849749 3.169717 5.052321 4.606604 5.180267 3.925522 4.097461 5.110377 6.013710 5.288953 4.227570 6.108223 2.188616 2.808394 1.098387 2.962579 3.450791 3.417886 3.745563 2.502363 2.235001 0.000000 2.855137 4.352217 2.970726 3.419612 4.412495 4.789119 5.009623 3.585805 2.770277 4.843320 5.180263 5.722864 3.903129 5.839462 2.218517 3.577970 1.103057 3.019146 2.901676 4.090570 4.339440 3.745562 2.266497 1.780557 0.000000 3.384478 3.702399 4.240257 4.654809 4.535923 5.010719 3.365413 5.418756 4.322372 5.644248 4.918613 5.733213 6.345607 6.680581 2.206978 2.718347 3.504638 2.206355 1.094778 2.719319 2.712875 3.789250 3.506029 4.352554 3.913188 0.000000 3.384463 4.240335 3.702286 4.654766 4.535911 5.418783 4.322529 5.010603 3.365230 5.644208 4.918614 6.345662 5.733051 6.680536 2.206978 3.504637 2.718350 2.206354 1.094778 3.506030 3.913182 4.352556 2.719315 3.789252 2.712885 1.832794 0.000000 4.923728 5.711203 6.208669 5.388146 6.873496 6.187694 5.682754 6.647894 6.519611 7.270248 7.686840 6.556700 7.297781 8.327175 3.011652 2.227416 3.428161 2.195588 3.456324 1.098179 3.049457 2.436824 2.828988 3.507598 4.509689 3.794184 4.365531 0.000000 4.812971 5.217442 6.110738 5.595951 6.470442 6.045388 4.870046 6.828414 6.414367 7.147394 7.103143 6.425893 7.669016 8.197989 3.047715 2.260952 4.086697 2.224030 2.891783 1.101555 2.525441 3.057399 3.579562 4.495587 5.021475 2.706599 3.909190 1.780146 0.000000 4.812941 6.110764 5.217353 5.595862 6.470413 6.828378 6.414455 6.045248 4.869940 7.147312 7.103134 7.668991 6.425698 8.197895 3.047712 4.086700 2.260951 2.224028 2.891775 3.579563 5.021473 4.495599 1.101555 3.057401 2.525441 3.909183 2.706587 3.769743 4.340963 0.000000 4.923722 6.208692 5.711169 5.388104 6.873490 6.647881 6.519668 6.187628 5.682714 7.270213 7.686845 7.297773 6.556605 8.327133 3.011658 3.428177 2.227417 2.195590 3.456325 2.828993 4.509703 3.507625 1.098178 2.436826 3.049456 4.365533 3.794181 2.543686 3.769743 1.780146 0.000000 C15H16 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 0 180.16049999999996 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Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. 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= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. 1 -0.0000 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9316 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= 93 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.62D-14 1.04D-09 XBig12= 2.97D+02 9.41D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.62D-14 1.04D-09 XBig12= 4.33D+01 7.00D-01. 93 vectors produced by pass 2 Test12= 2.62D-14 1.04D-09 XBig12= 1.01D+00 1.24D-01. 93 vectors produced by pass 3 Test12= 2.62D-14 1.04D-09 XBig12= 1.55D-02 9.67D-03. 93 vectors produced by pass 4 Test12= 2.62D-14 1.04D-09 XBig12= 1.64D-04 1.09D-03. 93 vectors produced by pass 5 Test12= 2.62D-14 1.04D-09 XBig12= 1.08D-06 7.99D-05. 88 vectors produced by pass 6 Test12= 2.62D-14 1.04D-09 XBig12= 5.20D-09 4.57D-06. 39 vectors produced by pass 7 Test12= 2.62D-14 1.04D-09 XBig12= 2.35D-11 3.94D-07. 4 vectors produced by pass 8 Test12= 2.62D-14 1.04D-09 XBig12= 1.03D-13 2.63D-08. 2 vectors produced by pass 9 Test12= 2.62D-14 1.04D-09 XBig12= 8.67D-16 5.61D-09. 2 vectors produced by pass 10 Test12= 2.62D-14 1.04D-09 XBig12= 2.48D-17 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 693 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.072 0.003 132.549 16.041 0.001 126.494 241.439 0.004 156.294 28.506 0.004 168.448 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 C C C C C C H C H C H H H H C C C C C C H H C H H 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 13 1 1 13 1 1 1 1 1 1 1 1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00002 0.00002 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00011 0.00007 0.00007 0.00016 -0.00001 -0.00005 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.6593 -0.4687 -0.6674 0.7228 0.1795 0.4571 0.2072 0.8649 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 22 H 1 0.8018 -0.5447 -0.2458 0.5936 0.6785 0.4328 -0.0689 -0.4929 0.8673 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 23 C 13 -0.5877 0.6594 0.4689 0.6675 0.7227 -0.1796 0.4573 -0.2074 0.8648 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 24 H 1 -0.4615 0.8533 0.2428 0.4997 0.0238 0.8659 0.733 0.5209 -0.4374 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 25 H 1 0.5823 0.5769 0.5729 -0.0507 0.729 -0.6826 0.8114 -0.3684 -0.4538 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 26 H 1 0.5821 -0.5771 0.5728 0.0509 0.7289 0.6827 0.8115 0.3683 -0.4536 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 27 H 1 0.7203 -0.4869 -0.4941 0.6937 0.5067 0.5119 -0.0011 0.7115 -0.7027 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 28 H 1 0.4994 0.2983 0.8134 0.8609 -0.0657 -0.5045 -0.0971 0.9522 -0.2897 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 29 H 1 0.4997 -0.2987 0.8131 0.8607 0.066 -0.5048 0.0971 0.9521 0.2901 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 30 H 1 5.79058898e-03 2.56429369e-04 5.87671645e-01 2.32072153e+02 2.71913513e-03 1.32549474e+02 1.60412501e+01 8.04937301e-04 1.26493949e+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 6 6 6 6 6 6 1 6 1 6 1 1 1 1 6 6 6 6 6 6 1 1 6 1 1 1 1 1 1 1 1 0.000005848 0.000000582 0.000004774 0.000001776 0.000002657 -0.000003312 0.000000198 -0.000001108 -0.000002085 0.000000140 -0.000001135 -0.000006526 0.000004336 -0.000000725 0.000001949 -0.000000317 -0.000000258 -0.000001659 0.000001728 0.000000176 -0.000001683 0.000002182 -0.000002979 -0.000002064 0.000001488 -0.000000384 -0.000001884 -0.000001709 0.000004190 -0.000004900 0.000002361 -0.000000648 -0.000003087 -0.000001566 -0.000000392 -0.000002941 -0.000001138 0.000000307 -0.000002976 0.000000255 -0.000000117 -0.000004905 0.000018172 0.000004511 -0.000000779 -0.000015352 0.000000515 0.000001983 -0.000014645 -0.000000627 0.000001735 -0.000000087 -0.000002104 0.000004061 -0.000005633 -0.000003267 0.000001222 0.000003136 0.000000614 0.000000526 -0.000001322 0.000001158 0.000001323 -0.000000827 0.000000388 0.000001809 -0.000000351 -0.000001017 -0.000000859 -0.000002113 -0.000002159 0.000001886 0.000000138 -0.000000668 -0.000001023 0.000003826 0.000000690 0.000001763 0.000002423 0.000000125 0.000001132 -0.000001738 0.000000611 0.000003770 -0.000000791 0.000000241 0.000002927 0.000001677 -0.000001023 0.000004841 -0.000002096 0.000001847 0.000004983 0.000018172 0.000003754 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -580.072702139723 -580.129648824997 -0.056946685274 -580.194435059288 -0.064786234292 -580.209276521928 -0.014841462639 -580.212159150402 -0.002882628474 -580.214708334956 -0.002549184554 -580.215794284278 -0.001085949322 -580.216676128152 -0.000881843875 -580.217330200693 -0.000654072541 -580.217801404617 -0.000471203924 -580.218168111064 -0.000366706446 -580.218314358305 -0.000146247242 -580.218425632992 -0.000111274687 -580.218505411075 -0.000079778083 -580.218529125528 -0.000023714454 -580.218533782706 -0.000004657177 -580.218534398042 -0.000000615337 -580.218534515418 -0.000000117376 -580.218534520498 -0.000000005081 -580.218534520896 -0.000000000397 -580.218534520898 -0.000000000003 -580.218534520969 -0.000000000070 -580.218534520995 -0.000000000026 -580.218534520995 -0.000000000001 -580.218534521010 -0.000000000014 -580.218534521005 0.000000000004 -580.218534521013 -0.000000000007 -580.218534521 27 -0.0000 5.734037767894e+02 -3.314702184094e+03 1.174337320714e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221031602 LenY= 3220938136 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. -0.0000 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9316 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= 93 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.62D-14 1.04D-09 XBig12= 2.97D+02 9.41D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.62D-14 1.04D-09 XBig12= 4.33D+01 7.00D-01. 93 vectors produced by pass 2 Test12= 2.62D-14 1.04D-09 XBig12= 1.01D+00 1.24D-01. 93 vectors produced by pass 3 Test12= 2.62D-14 1.04D-09 XBig12= 1.55D-02 9.67D-03. 93 vectors produced by pass 4 Test12= 2.62D-14 1.04D-09 XBig12= 1.64D-04 1.09D-03. 93 vectors produced by pass 5 Test12= 2.62D-14 1.04D-09 XBig12= 1.08D-06 7.99D-05. 87 vectors produced by pass 6 Test12= 2.62D-14 1.04D-09 XBig12= 5.20D-09 4.57D-06. 39 vectors produced by pass 7 Test12= 2.62D-14 1.04D-09 XBig12= 2.35D-11 3.94D-07. 6 vectors produced by pass 8 Test12= 2.62D-14 1.04D-09 XBig12= 1.06D-13 3.76D-08. 2 vectors produced by pass 9 Test12= 2.62D-14 1.04D-09 XBig12= 1.52D-15 8.12D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 692 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.71 Bohr**3. 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12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 196.12520 1134.54436 4120.13069 4371.18100 0.99998 0.0 -0.00638 0.0 1.0 9.0E-5 0.00638 -9.0E-5 0.99998 asymmetric 1 0.07634 0.02102 0.01981 1.59072 0.43803 0.41287 690377.4 28.11 89.88 99.37 212.64 228.18 269.06 332.96 467.61 572.16 650.59 781.73 833.04 856.87 920.89 962.45 1004.92 1079.59 1084.96 1091.29 1101.52 1188.84 1200.16 1211.06 1215.78 1232.57 1237.85 1253.89 1303.65 1309.41 1343.38 1357.96 1369.88 1382.33 1388.40 1405.73 1423.98 1451.68 1492.74 1528.05 1539.07 1551.95 1571.30 1574.99 1589.97 1617.00 1673.70 1680.18 1691.60 1697.40 1709.67 1715.91 1721.12 1785.73 1787.71 1790.19 1816.05 1816.98 1819.09 1820.51 1830.49 1862.30 1903.18 1927.19 1959.32 2004.24 2082.05 2097.08 2112.19 2112.55 2138.53 4398.61 4400.24 4418.36 4421.40 4495.53 4504.66 4505.27 4520.01 4522.10 4524.50 4526.39 4539.80 4545.02 4559.84 4584.83 4635.69 0.262951 0.274321 0.275265 0.223976 -579.955584 -579.944214 -579.943269 -579.994558 172.139 47.295 107.946 0.000 0.000 0.000 0.889 2.981 41.726 0.889 2.981 31.391 170.362 41.333 34.829 1 0.593 1.986 6.681 2 0.597 1.972 4.378 3 0.598 1.969 4.180 4 0.617 1.905 2.700 5 0.621 1.893 2.566 6 0.632 1.858 2.257 7 0.653 1.793 1.868 8 0.709 1.625 1.285 9 0.764 1.475 0.971 10 0.811 1.356 0.789 11 0.898 1.154 0.558 12 0.936 1.077 0.487 13 0.953 1.041 0.457 0.845178e+18 17.926948 41.278324 0.483819e+04 3.684683 8.484296 0.100000e+01 0.000000 0.000000 0.107958e+09 8.033254 18.497251 0.161812e+07 6.209011 14.296777 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0154 0.0002 1.4939 1.4940 -86.1511 -87.1468 -90.2247 -0.0004 -4.4729 -0.0003 1.6898 0.6941 -2.3838 -0.0004 -4.4729 -0.0003 -22.3740 0.0010 10.7833 2.0553 -0.0002 -6.8327 4.5608 0.0007 3.8464 0.0004 -2928.4013 -667.3637 -471.3270 -0.0025 -45.9187 0.0026 0.0108 -28.7884 0.0060 -597.7445 -561.6461 -183.1182 0.0040 10.0284 -0.0051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -580.2185345 0. 0. 0. 1.499E-9 1.581E-6 0.2629509 0.274321 -579.9442135 -579.9432693 -579.994558 C01 [X(C15H16)] -0.0060562 -0.0000745 0.5877555 0.9620015 -0.0000273 0.1355854 0.0000194 -0.0869663 -0.0000416 -0.3930548 -0.0000449 0.3224004 0.1340759 0.057937 -0.1281427 -0.2104029 0.100811 -0.228525 -0.2347257 -0.0956069 0.0890682 0.1340627 -0.0579079 -0.128163 0.2104627 0.1007208 0.228524 -0.2346742 0.0956088 0.0891497 0.4360955 0.0000339 -0.2721664 -0.0001497 -0.2210378 0.0000948 1.1782187 0.0000852 -0.9773655 -0.0631467 -0.0000052 0.0566142 0.0000258 -0.0696473 -0.0000002 -0.2016672 0.0000007 -0.0606551 -0.1133937 -0.075429 -0.0334307 -0.7644691 0.1946206 0.2460737 -0.137161 0.1473892 0.2322084 0.0373701 -0.080663 0.075579 -0.0166823 -0.0832468 0.0976092 -0.0122531 0.1145481 -0.0087832 -0.1134135 0.0754339 -0.0334037 0.7644985 0.1947187 -0.2460862 -0.1369556 -0.1473993 0.232104 0.0373657 0.0806487 0.0756027 0.0166893 -0.083189 -0.0976267 -0.0122455 -0.1145633 -0.0088376 -0.3351354 -0.0000061 0.081259 -0.0000165 -0.0872514 -0.0000061 0.1286147 -0.0000071 -0.023222 -0.0249663 0.0000133 -0.1048221 0.0000117 0.0842381 0.0000146 -0.0955277 0.000015 -0.0410706 0.0364971 0.0732506 0.0309688 0.1291278 -0.1117112 -0.1096921 0.0840486 -0.1157109 -0.0068146 0.0365012 -0.0732538 0.0309479 -0.129145 -0.111771 0.1096658 0.0840121 0.1156842 -0.0067574 -0.2436999 -0.0000061 0.0349503 0.0000137 0.0849097 -0.0000033 -0.1368881 -0.000003 0.1132487 -2.0541151 -0.0000305 0.3639257 0.000004 -0.1342474 -0.0000056 0.5028374 0.0000003 -0.1344916 0.342072 -0.0745736 -0.0620999 -0.2679984 0.1410261 0.058376 0.0546962 0.0383695 -0.0047735 0.3420891 0.0745875 -0.0620956 0.2679936 0.1410295 -0.0583524 0.0547372 -0.0383457 -0.0047952 -1.2477195 -0.0000195 0.3163992 0.0000079 -0.0055047 -0.00001 0.0907606 -0.0000075 0.0462177 0.8381659 0.0000082 -0.1815323 0.000016 -0.102978 -0.0000169 -0.4278827 -0.0000212 0.1354336 0.324749 0.1077654 -0.0483272 0.338001 0.1590009 -0.0618438 0.043529 0.0003865 0.0710929 0.0441721 0.1087805 -0.0181979 0.0307093 -0.0923244 0.0255353 -0.0842867 0.0645018 0.0383189 0.0544291 0.0091155 0.0385767 -0.0204547 0.0518615 0.0295712 0.0094742 -0.0132468 -0.0564484 0.3247309 -0.1077543 -0.0483384 -0.3380093 0.1589969 0.0618588 0.0434732 -0.0003699 0.0711035 0.0544281 -0.0091209 0.0385752 0.0204517 0.0518636 -0.0295548 0.0094751 0.0132587 -0.0564464 0.044165 -0.1087814 -0.0182139 -0.0307038 -0.0923006 -0.0255554 -0.0842959 -0.0645173 0.0383046 0.0479553 0.0267979 -0.0262187 0.0182419 -0.0335167 0.0926906 0.0471099 0.0506848 -0.0048434 0.0479525 -0.0267979 -0.0262265 -0.0182541 -0.0334929 -0.0926933 0.0471038 -0.0506879 -0.0048657 -0.0373403 -0.0158031 -0.0621306 0.002842 0.0574926 0.0227623 -0.1391554 -0.0217145 -0.0493632 -0.0043081 -0.0465529 0.0183261 -0.1656431 -0.1148106 0.0701885 0.0459079 0.1042493 0.0101367 -0.0042988 0.0465424 0.0183291 0.1656281 -0.1147876 -0.0702099 0.0459297 -0.1042723 0.0101083 -0.0373417 0.0158175 -0.0621298 -0.0028156 0.0574936 -0.0227415 -0.1391548 0.0217364 -0.0493623 232.0911291|0.0011732|132.5496223|-16.0440985|0.000466|126.4942371 0.000000082 0.000000001 -0.000001056 0.000000660 -0.000000000 -0.000001896 0.000000646 -0.000000015 -0.000001905 -0.000001189 0.000000000 -0.000001704 0.000001174 0.000000003 -0.000002840 -0.000000732 0.000000014 -0.000002676 0.000001287 0.000000001 -0.000001568 -0.000000730 0.000000024 -0.000002670 0.000001293 -0.000000001 -0.000001550 -0.000000206 0.000000004 -0.000003609 0.000002177 0.000000010 -0.000003337 -0.000001333 0.000000014 -0.000003029 -0.000001339 0.000000014 -0.000003011 -0.000000304 0.000000009 -0.000004722 0.000000096 0.000000015 0.000001152 -0.000000648 0.000000010 0.000001421 -0.000000648 0.000000014 0.000001436 0.000000387 0.000000014 0.000002847 0.000001490 -0.000000028 0.000001731 -0.000000296 -0.000000014 0.000002939 -0.000000244 -0.000000002 0.000000802 -0.000001756 0.000000003 0.000001200 -0.000000296 -0.000000027 0.000002941 -0.000001752 0.000000012 0.000001214 -0.000000252 0.000000003 0.000000839 0.000002079 0.000000000 0.000001593 0.000002073 -0.000000003 0.000001598 -0.000001194 -0.000000024 0.000003638 0.000000348 -0.000000002 0.000003317 0.000000329 -0.000000008 0.000003302 -0.000001203 -0.000000040 0.000003605 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;20;23;7;9;11;12;13;14;21;22;24;25;26;27;28;29;30;31/rA:31nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0C0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8572,0,.0823;1.6793,-1.1658,.655;1.6793,1.1655,.6553;1.503,.0001,-1.1625;2.6098,-.0002,1.1578;2.4368,-1.1611,-.7072;1.346,-2.0076,1.2751;2.4368,1.1612,-.7069;1.346,2.0072,1.2756;3.3583,0,-.1892;3.0885,-.0003,2.1419;2.7797,-2.0182,-1.3014;2.7797,2.0185,-1.3009;4.4496,0,-.2874;-1.3066,0,.0858;-1.5705,-1.3348,-.635;-1.5705,1.3349,-.6348;-2.9575,0,.4476;-1.8841,-.0001,1.4634;-3.0786,-1.3361,-.2859;-.9717,-2.1697,-.2337;-1.3576,-1.2511,-1.7093;-3.0786,1.3361,-.2857;-1.3576,1.2513,-1.7091;-.9716,2.1697,-.2334;-1.743,-.9166,2.0454;-1.743,.9162,2.0455;-3.7329,-1.2717,-1.1655;-3.4308,-2.1705,.3411;-3.4307,2.1705,.3414;-3.7329,1.272,-1.1653; Gaussian 16 GINC-N6012 ZW519 K-TS-cubene-fo_tight_redo ES64L-G16RevC.02 87 C1[X(C15H16)] 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 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;20;23;7;9;11;12;13;14;21;22;24;25;26;27;28;29;30;31/rA:31nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0C0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8572,0,.0823;1.6793,-1.1658,.655;1.6793,1.1655,.6553;1.503,.0001,-1.1625;2.6098,-.0002,1.1578;2.4368,-1.1611,-.7072;1.346,-2.0076,1.2751;2.4368,1.1612,-.7069;1.346,2.0072,1.2756;3.3583,0,-.1892;3.0885,-.0003,2.1419;2.7797,-2.0182,-1.3014;2.7797,2.0185,-1.3009;4.4496,0,-.2874;-1.3066,0,.0858;-1.5705,-1.3348,-.635;-1.5705,1.3349,-.6348;-2.9575,0,.4476;-1.8841,-.0001,1.4634;-3.0786,-1.3361,-.2859;-.9717,-2.1697,-.2337;-1.3576,-1.2511,-1.7093;-3.0786,1.3361,-.2857;-1.3576,1.2513,-1.7091;-.9716,2.1697,-.2334;-1.743,-.9166,2.0454;-1.743,.9162,2.0455;-3.7329,-1.2717,-1.1655;-3.4308,-2.1705,.3411;-3.4307,2.1705,.3414;-3.7329,1.272,-1.1653; K-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 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 12 12 12 1 1 12 1 1 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 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 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 0 1 1 0 1 1 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 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 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/9492045.1.houk_pod_xgold.q/Gau-8200.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 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 20 20 23 23 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 20 21 22 23 24 25 19 20 23 26 27 28 29 30 31 1.5371 1.5371 1.4023 2.1637 1.5739 1.5586 1.0974 1.5739 1.5586 1.0974 1.5581 1.5581 1.5411 1.0943 1.5703 1.0978 1.5703 1.0978 1.0956 1.5398 1.5398 1.6901 1.4938 1.548 1.1031 1.0984 1.548 1.0984 1.1031 1.4778 1.5289 1.5289 1.0948 1.0948 1.0982 1.1016 1.1016 1.0982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 15 15 15 20 20 21 15 15 15 23 23 24 15 15 19 19 20 15 15 18 18 26 16 16 16 18 18 28 17 17 17 18 18 30 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 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 19 17 18 19 18 19 20 21 22 21 22 22 23 24 25 24 25 25 20 23 20 23 23 26 27 26 27 27 18 28 29 28 29 29 18 30 31 30 31 31 98.6333 94.8462 122.2949 94.8462 122.2927 117.5118 82.7393 86.1042 129.0376 89.4098 124.55 130.0704 82.7393 86.1042 129.0376 89.4098 124.5501 130.0704 90.9475 90.9475 96.3591 95.5643 90.457 123.0821 90.457 123.0821 124.9965 88.0715 89.9506 128.4991 84.0907 127.654 124.9224 88.0714 89.9506 128.4991 84.0907 127.654 124.9224 90.1824 90.1824 124.1992 95.3721 123.7103 123.7103 99.8266 99.8255 112.835 120.2061 86.1454 111.4312 86.1453 111.4312 93.5606 113.1265 111.0091 116.5032 114.172 107.9602 93.5607 111.0089 113.1265 114.172 116.5033 107.9601 88.5497 88.5499 112.7819 112.7818 121.824 116.1392 116.1392 117.3269 117.3268 113.6622 91.7375 113.5616 116.1337 112.3506 114.4702 108.0463 91.7374 116.1336 113.5617 114.4701 112.3508 108.0464 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A88 A89 1 1 15 15 18 18 16 16 -1 -2 185.972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.1982 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 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 19 19 19 1 1 1 16 16 16 18 18 18 19 19 19 16 16 17 17 1 1 16 16 17 17 15 15 15 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 20 20 23 23 15 15 15 19 19 19 23 23 23 15 15 15 19 19 19 20 20 20 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 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 18 18 18 18 18 18 18 18 18 18 18 18 18 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 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 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 19 16 17 19 16 17 19 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 20 21 22 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 24 25 20 23 20 23 26 27 26 27 26 27 18 28 29 18 28 29 18 28 29 18 30 31 18 30 31 18 30 31 26 27 26 27 16 28 29 16 28 29 16 28 29 17 30 31 17 30 31 17 30 31 -4.3888 -94.2896 124.8634 91.2714 1.3706 -139.4764 -141.7145 128.3847 -12.4623 4.3888 94.2896 -124.8634 -91.2714 -1.3706 139.4764 141.7158 -128.3835 12.4636 -1.3681 -97.7446 97.7447 1.3681 -131.8131 131.8103 -54.598 -177.8418 63.7804 177.8469 54.6031 -63.7747 61.6254 -61.6184 -179.9962 4.2575 -86.2463 140.1467 90.4052 -0.0985 -133.7055 -128.8331 140.6631 7.0562 -1.2298 82.8592 -140.1882 -83.9923 0.0967 137.0493 138.9139 -136.997 -0.0445 -4.2575 86.2463 -140.1467 -90.4053 0.0985 133.7055 128.8331 -140.6632 -7.0562 1.2298 -82.8592 140.1882 83.9924 -0.0967 -137.0493 -138.9139 136.9971 0.0445 1.3451 -88.8048 140.8741 92.4042 2.2543 -128.0667 -1.3451 88.8048 -140.8741 -92.4042 -2.2543 128.0668 0.0978 95.4705 -132.2158 -95.4705 -0.0978 132.2159 132.3136 -132.3137 0.0 -0.0987 -90.2991 132.5742 87.9675 -2.2329 -139.3595 -139.4408 130.3588 -6.7679 0.0987 90.2991 -132.5743 -87.9675 2.2329 139.3595 139.4408 -130.3588 6.7678 168.5898 47.7423 -73.8047 -83.8785 155.274 33.727 -0.6084 -121.4559 116.9971 49.1769 -71.6706 166.7824 -168.5888 73.8057 -47.7411 83.8789 -33.7266 -155.2734 0.6088 -116.9968 121.4564 -49.1764 -166.782 71.6712 0.615 -121.275 121.2746 -0.6154 -68.8166 68.8151 42.543 -179.8254 179.8252 -42.5431 0.6714 116.0298 -117.7846 118.7551 -125.8865 0.2992 -114.268 1.0904 127.276 -0.6718 117.784 -116.0303 114.2676 -127.2767 -1.091 -118.7556 -0.2998 125.8858 -38.1653 -179.0174 179.0172 38.1651 -0.6107 -117.026 119.2547 -52.2392 -168.6546 67.6261 86.7811 -29.6342 -153.3535 0.611 -119.2541 117.0265 52.2396 -67.6255 168.6551 -86.7807 153.3541 29.6348 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01978 0.00044 0.00194 0.00445 0.00581 0.00981 0.00982 0.01224 0.01309 0.01364 0.01533 0.01587 0.01823 0.01826 0.01873 0.01953 0.01970 0.02127 0.02292 0.02516 0.02549 0.02791 0.02923 0.03040 0.03114 0.03174 0.03281 0.03536 0.03986 0.04072 0.04153 0.04211 0.04303 0.04430 0.04711 0.04813 0.04878 0.05121 0.05175 0.05538 0.05828 0.06108 0.06184 0.06917 0.07356 0.07510 0.07954 0.08089 0.08620 0.10069 0.10585 0.12025 0.12193 0.13289 0.13488 0.14143 0.14272 0.14686 0.15521 0.16611 0.18909 0.21911 0.22749 0.22798 0.23433 0.23667 0.26541 0.27680 0.29161 0.30445 0.33449 0.33506 0.33795 0.33822 0.34595 0.34613 0.34659 0.34664 0.34727 0.34765 0.34853 0.34855 0.34888 0.35383 0.35537 0.35556 0.35660 R4 R22 D142 D139 D114 1 0.81833 -0.24129 0.12420 -0.12419 -0.12058 D125 D113 D126 D124 D112 Angle between quadratic step and forces= 57.64 degrees. 1 2 0.00000552 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 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 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 2.90476 2.90476 2.65004 4.08887 2.97430 2.94537 2.07371 2.97430 2.94537 2.07371 2.94440 2.94440 2.91219 2.06792 2.96738 2.07460 2.96738 2.07460 2.07046 2.90975 2.90975 3.19383 2.82279 2.92530 2.08448 2.07565 2.92530 2.07565 2.08448 2.79271 2.88926 2.88926 2.06883 2.06883 2.07526 2.08164 2.08164 2.07526 1.72148 1.65538 2.13445 1.65538 2.13441 2.05097 1.44407 1.50280 2.25213 1.56050 2.17381 2.27016 1.44407 1.50280 2.25213 1.56050 2.17381 2.27016 1.58733 1.58733 1.68178 1.66791 1.57877 2.14819 1.57877 2.14819 2.18160 1.53714 1.56993 2.24273 1.46766 2.22798 2.18031 1.53714 1.56993 2.24273 1.46766 2.22798 2.18031 1.57398 1.57398 2.16768 1.66456 2.15915 2.15915 1.74230 1.74228 1.96934 2.09799 1.50352 1.94484 1.50352 1.94484 1.63294 1.97443 1.93747 2.03336 1.99268 1.88426 1.63294 1.93747 1.97443 1.99268 2.03337 1.88426 1.54548 1.54549 1.96842 1.96841 2.12623 2.02701 2.02701 2.04774 2.04774 1.98378 1.60112 1.98202 2.02692 1.96089 1.99788 1.88576 1.60112 2.02691 1.98203 1.99788 1.96089 1.88576 3.24582 2.95307 -0.07660 -1.64566 2.17928 1.59299 0.02392 -2.43432 -2.47338 2.24074 -0.21751 0.07660 1.64566 -2.17928 -1.59299 -0.02392 2.43432 2.47341 -2.24071 0.21753 -0.02388 -1.70597 1.70597 0.02388 -2.30057 2.30052 -0.95292 -3.10392 1.11318 3.10401 0.95300 -1.11308 1.07557 -1.07544 -3.14153 0.07431 -1.50528 2.44602 1.57787 -0.00172 -2.33360 -2.24856 2.45504 0.12315 -0.02146 1.44617 -2.44675 -1.46594 0.00169 2.39196 2.42451 -2.39105 -0.00078 -0.07431 1.50528 -2.44602 -1.57787 0.00172 2.33360 2.24856 -2.45504 -0.12315 0.02146 -1.44617 2.44675 1.46594 -0.00169 -2.39196 -2.42450 2.39105 0.00078 0.02348 -1.54994 2.45872 1.61276 0.03934 -2.23519 -0.02348 1.54994 -2.45872 -1.61276 -0.03934 2.23519 0.00171 1.66627 -2.30760 -1.66627 -0.00171 2.30760 2.30931 -2.30931 0.00000 -0.00172 -1.57602 2.31386 1.53532 -0.03897 -2.43228 -2.43370 2.27519 -0.11812 0.00172 1.57602 -2.31386 -1.53532 0.03897 2.43228 2.43370 -2.27519 0.11812 2.94245 0.83326 -1.28813 -1.46396 2.71004 0.58865 -0.01062 -2.11981 2.04198 0.85830 -1.25089 2.91090 -2.94243 1.28815 -0.83324 1.46396 -0.58864 -2.71003 0.01063 -2.04198 2.11981 -0.85829 -2.91089 1.25090 0.01073 -2.11665 2.11664 -0.01074 -1.20108 1.20105 0.74251 -3.13855 3.13854 -0.74252 0.01172 2.02510 -2.05573 2.07267 -2.19713 0.00522 -1.99435 0.01903 2.22139 -0.01172 2.05572 -2.02511 1.99434 -2.22140 -0.01904 -2.07268 -0.00523 2.19712 -0.66611 -3.12444 3.12444 0.66611 -0.01066 -2.04249 2.08139 -0.91175 -2.94358 1.18030 1.51462 -0.51722 -2.67652 0.01066 -2.08138 2.04250 0.91175 -1.18029 2.94359 -1.51461 2.67653 0.51722 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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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R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 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 20 20 23 23 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 20 21 22 23 24 25 19 20 23 26 27 28 29 30 31 1.5371 1.5371 1.4023 2.1637 1.5739 1.5586 1.0974 1.5739 1.5586 1.0974 1.5581 1.5581 1.5411 1.0943 1.5703 1.0978 1.5703 1.0978 1.0956 1.5398 1.5398 1.6901 1.4938 1.548 1.1031 1.0984 1.548 1.0984 1.1031 1.4778 1.5289 1.5289 1.0948 1.0948 1.0982 1.1016 1.1016 1.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 15 20 20 21 15 15 15 23 23 24 15 15 19 19 20 15 15 18 18 26 16 16 16 18 18 28 17 17 17 18 18 30 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 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 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 19 17 18 19 18 19 20 21 22 21 22 22 23 24 25 24 25 25 20 23 20 23 23 26 27 26 27 27 18 28 29 28 29 29 18 30 31 30 31 31 98.6333 94.8462 122.2949 94.8462 122.2927 117.5118 82.7393 86.1042 129.0376 89.4098 124.55 130.0704 82.7393 86.1042 129.0376 89.4098 124.5501 130.0704 90.9475 90.9475 96.3591 95.5643 90.457 123.0821 90.457 123.0821 124.9965 88.0715 89.9506 128.4991 84.0907 127.654 124.9224 88.0714 89.9506 128.4991 84.0907 127.654 124.9224 90.1824 90.1824 124.1992 95.3721 123.7103 123.7103 99.8266 99.8255 112.835 120.2061 86.1454 111.4312 86.1453 111.4312 93.5606 113.1265 111.0091 116.5032 114.172 107.9602 93.5607 111.0089 113.1265 114.172 116.5033 107.9601 88.5497 88.5499 112.7819 112.7818 121.824 116.1392 116.1392 117.3269 117.3268 113.6622 91.7375 113.5616 116.1337 112.3506 114.4702 108.0463 91.7374 116.1336 113.5617 114.4701 112.3508 108.0464 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A88 1 15 18 16 -1 185.972 -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 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 19 19 19 1 1 1 16 16 16 18 18 18 19 19 19 16 16 17 17 1 1 16 16 17 17 15 15 15 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 20 20 23 23 15 15 15 19 19 19 23 23 23 15 15 15 19 19 19 20 20 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 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 18 18 18 18 18 18 18 18 18 18 18 18 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 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 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 19 16 17 19 16 17 19 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 20 21 22 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 24 25 20 23 20 23 26 27 26 27 26 27 18 28 29 18 28 29 18 28 29 18 30 31 18 30 31 18 30 31 26 27 26 27 16 28 29 16 28 29 16 28 29 17 30 31 17 30 31 17 30 -4.3888 -94.2896 124.8634 91.2714 1.3706 -139.4764 -141.7145 128.3847 -12.4623 4.3888 94.2896 -124.8634 -91.2714 -1.3706 139.4764 141.7158 -128.3835 12.4636 -1.3681 -97.7446 97.7447 1.3681 -131.8131 131.8103 -54.598 -177.8418 63.7804 177.8469 54.6031 -63.7747 61.6254 -61.6184 -179.9962 4.2575 -86.2463 140.1467 90.4052 -0.0985 -133.7055 -128.8331 140.6631 7.0562 -1.2298 82.8592 -140.1882 -83.9923 0.0967 137.0493 138.9139 -136.997 -0.0445 -4.2575 86.2463 -140.1467 -90.4053 0.0985 133.7055 128.8331 -140.6632 -7.0562 1.2298 -82.8592 140.1882 83.9924 -0.0967 -137.0493 -138.9139 136.9971 0.0445 1.3451 -88.8048 140.8741 92.4042 2.2543 -128.0667 -1.3451 88.8048 -140.8741 -92.4042 -2.2543 128.0668 0.0978 95.4705 -132.2158 -95.4705 -0.0978 132.2159 132.3136 -132.3137 0.0 -0.0987 -90.2991 132.5742 87.9675 -2.2329 -139.3595 -139.4408 130.3588 -6.7679 0.0987 90.2991 -132.5743 -87.9675 2.2329 139.3595 139.4408 -130.3588 6.7678 168.5898 47.7423 -73.8047 -83.8785 155.274 33.727 -0.6084 -121.4559 116.9971 49.1769 -71.6706 166.7824 -168.5888 73.8057 -47.7411 83.8789 -33.7266 -155.2734 0.6088 -116.9968 121.4564 -49.1764 -166.782 71.6712 0.615 -121.275 121.2746 -0.6154 -68.8166 68.8151 42.543 -179.8254 179.8252 -42.5431 0.6714 116.0298 -117.7846 118.7551 -125.8865 0.2992 -114.268 1.0904 127.276 -0.6718 117.784 -116.0303 114.2676 -127.2767 -1.091 -118.7556 -0.2998 125.8858 -38.1653 -179.0174 179.0172 38.1651 -0.6107 -117.026 119.2547 -52.2392 -168.6546 67.6261 86.7811 -29.6342 -153.3535 0.611 -119.2541 117.0265 52.2396 -67.6255 168.6551 -86.7807 153.3541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 305 A 290 A 290 487 305 53 53 986.7682775641 31 31 31 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 -0.0257254941 0.000000 1.537133 0.000000 1.537132 2.331289 0.000000 1.402342 2.166461 2.166461 0.000000 2.056331 1.573929 1.573930 2.570789 0.000000 2.113416 1.558623 2.800591 1.558108 2.203638 0.000000 2.385739 1.097358 3.250186 3.161798 2.374970 2.415682 0.000000 2.113416 2.800591 1.558624 1.558109 2.203639 2.322323 3.893462 0.000000 2.385738 3.250186 1.097358 3.161797 2.374971 3.893462 4.014739 2.415683 0.000000 2.515875 2.211520 2.211520 2.095151 1.541062 1.570268 3.197471 1.570267 3.197472 0.000000 3.036569 2.356902 2.356903 3.665062 1.094296 3.144734 2.795856 3.144734 2.795858 2.346640 0.000000 3.111852 2.401014 3.895558 2.392246 3.185736 1.097831 2.948489 3.252621 4.989942 2.375860 4.002882 0.000000 3.111852 3.895558 2.401016 2.392246 3.185737 3.252621 4.989942 1.097831 2.948490 2.375859 4.002883 4.036608 0.000000 3.611383 3.149826 3.149827 3.073818 2.339519 2.361321 4.012919 2.361321 4.012921 1.095638 2.784514 2.808869 2.808870 0.000000 2.163738 3.255534 3.255500 3.074345 4.060460 3.998690 3.532842 3.998664 3.532787 4.673011 4.852267 4.763912 4.763873 5.768228 0.000000 2.861796 3.500600 4.298607 3.392142 4.740337 4.011717 3.550675 4.721628 4.829638 5.125843 5.585597 4.453724 5.532827 6.176111 1.539773 0.000000 2.861773 4.298605 3.500571 3.392057 4.740323 4.721571 4.829667 4.011630 3.550668 5.125781 5.585602 5.532764 4.453614 6.176042 1.539773 2.669731 0.000000 3.832097 4.785595 4.785536 4.742146 5.612408 5.637350 4.820296 5.637301 4.820194 6.347850 6.278923 6.328302 6.328226 7.443433 1.690100 2.208495 2.208493 0.000000 3.069476 3.835355 3.835273 4.285684 4.504248 4.972820 3.807744 4.972758 3.807600 5.496721 5.018681 5.785096 5.785003 6.571159 1.493757 2.506593 2.506594 1.477839 0.000000 4.172642 4.853075 5.457247 4.852301 6.018900 5.534248 4.739740 6.069033 5.761295 6.574880 6.761071 5.984725 6.826623 7.645853 2.250169 1.548000 3.087117 1.528929 2.504298 0.000000 2.855179 2.970778 4.352232 3.419759 4.412525 3.585966 2.770277 4.789222 5.009590 4.843435 5.180258 3.903332 5.722978 5.839588 2.218517 1.103057 3.577971 3.019144 2.901669 2.266495 0.000000 3.111335 3.849731 4.544708 3.169799 5.052330 3.925563 4.097401 4.606686 5.180288 5.110430 6.013701 4.227613 5.289059 6.108283 2.188618 1.098387 2.808398 2.962585 3.450792 2.235001 1.780558 0.000000 4.172627 5.457274 4.853019 4.852243 6.018887 6.069016 5.761367 5.534156 4.739673 6.574831 6.761071 6.826614 5.984597 7.645797 2.250171 3.087124 1.548000 1.528929 2.504297 2.672182 4.090574 3.417901 0.000000 3.111318 4.544677 3.849749 3.169717 5.052321 4.606604 5.180267 3.925522 4.097461 5.110377 6.013710 5.288953 4.227570 6.108223 2.188616 2.808394 1.098387 2.962579 3.450791 3.417886 3.745563 2.502363 2.235001 0.000000 2.855137 4.352217 2.970726 3.419612 4.412495 4.789119 5.009623 3.585805 2.770277 4.843320 5.180263 5.722864 3.903129 5.839462 2.218517 3.577970 1.103057 3.019146 2.901676 4.090570 4.339440 3.745562 2.266497 1.780557 0.000000 3.384478 3.702399 4.240257 4.654809 4.535923 5.010719 3.365413 5.418756 4.322372 5.644248 4.918613 5.733213 6.345607 6.680581 2.206978 2.718347 3.504638 2.206355 1.094778 2.719319 2.712875 3.789250 3.506029 4.352554 3.913188 0.000000 3.384463 4.240335 3.702286 4.654766 4.535911 5.418783 4.322529 5.010603 3.365230 5.644208 4.918614 6.345662 5.733051 6.680536 2.206978 3.504637 2.718350 2.206354 1.094778 3.506030 3.913182 4.352556 2.719315 3.789252 2.712885 1.832794 0.000000 4.923728 5.711203 6.208669 5.388146 6.873496 6.187694 5.682754 6.647894 6.519611 7.270248 7.686840 6.556700 7.297781 8.327175 3.011652 2.227416 3.428161 2.195588 3.456324 1.098179 3.049457 2.436824 2.828988 3.507598 4.509689 3.794184 4.365531 0.000000 4.812971 5.217442 6.110738 5.595951 6.470442 6.045388 4.870046 6.828414 6.414367 7.147394 7.103143 6.425893 7.669016 8.197989 3.047715 2.260952 4.086697 2.224030 2.891783 1.101555 2.525441 3.057399 3.579562 4.495587 5.021475 2.706599 3.909190 1.780146 0.000000 4.812941 6.110764 5.217353 5.595862 6.470413 6.828378 6.414455 6.045248 4.869940 7.147312 7.103134 7.668991 6.425698 8.197895 3.047712 4.086700 2.260951 2.224028 2.891775 3.579563 5.021473 4.495599 1.101555 3.057401 2.525441 3.909183 2.706587 3.769743 4.340963 0.000000 4.923722 6.208692 5.711169 5.388104 6.873490 6.647881 6.519668 6.187628 5.682714 7.270213 7.686845 7.297773 6.556605 8.327133 3.011658 3.428177 2.227417 2.195590 3.456325 2.828993 4.509703 3.507625 1.098178 2.436826 3.049456 4.365533 3.794181 2.543686 3.769743 1.780146 0.000000 C15H16 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 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;20;23;7;9;11;12;13;14;21;22;24;25;26;27;28;29;30;31/rA:31nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0C0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8571,0,.0823;-1.6793,1.1657,.655;-1.6793,-1.1656,.6553;-1.5029,-.0001,-1.1625;-2.6098,.0001,1.1578;-2.4368,1.1611,-.7072;-1.346,2.0075,1.2751;-2.4367,-1.1613,-.7069;-1.346,-2.0072,1.2756;-3.3583,0,-.1892;-3.0885,.0003,2.1419;-2.7797,2.0181,-1.3014;-2.7797,-2.0185,-1.3009;-4.4496,-.0001,-.2873;1.3066,0,.0858;1.5705,1.3348,-.635;1.5705,-1.3349,-.6348;2.9575,0,.4476;1.8841,.0001,1.4634;3.0786,1.3361,-.2859;.9717,2.1697,-.2337;1.3577,1.2511,-1.7093;3.0786,-1.3361,-.2857;1.3576,-1.2513,-1.7091;.9716,-2.1697,-.2334;1.743,.9166,2.0454;1.743,-.9162,2.0455;3.7329,1.2717,-1.1655;3.4308,2.1705,.3411;3.4308,-2.1705,.3415;3.7329,-1.272,-1.1653; 1.5907189 0.4380301 0.4128727 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= 304 304 304 304 304 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -580.218534521008 -580.218534521 1 -0.0000 5.734037768408e+02 -3.314702184079e+03 1.174337320647e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221031602 LenY= 3220938136 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. -0.0000 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9316 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= 93 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= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.62D-14 1.04D-09 XBig12= 2.97D+02 9.41D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.62D-14 1.04D-09 XBig12= 4.33D+01 7.00D-01. 93 vectors produced by pass 2 Test12= 2.62D-14 1.04D-09 XBig12= 1.01D+00 1.24D-01. 93 vectors produced by pass 3 Test12= 2.62D-14 1.04D-09 XBig12= 1.55D-02 9.67D-03. 93 vectors produced by pass 4 Test12= 2.62D-14 1.04D-09 XBig12= 1.64D-04 1.09D-03. 93 vectors produced by pass 5 Test12= 2.62D-14 1.04D-09 XBig12= 1.08D-06 7.99D-05. 87 vectors produced by pass 6 Test12= 2.62D-14 1.04D-09 XBig12= 5.20D-09 4.57D-06. 38 vectors produced by pass 7 Test12= 2.62D-14 1.04D-09 XBig12= 2.35D-11 3.94D-07. 6 vectors produced by pass 8 Test12= 2.62D-14 1.04D-09 XBig12= 1.04D-13 2.59D-08. 2 vectors produced by pass 9 Test12= 2.62D-14 1.04D-09 XBig12= 1.12D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 691 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.71 Bohr**3. 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27 28 29 30 31 6 6 6 6 6 6 1 6 1 6 1 1 1 1 6 6 6 6 6 6 1 1 6 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 196.12520 1134.54436 4120.13069 4371.18100 0.99998 0.0 -0.00638 0.0 1.0 9.0E-5 0.00638 -9.0E-5 0.99998 asymmetric 1 0.07634 0.02102 0.01981 1.59072 0.43803 0.41287 690377.4 28.11 89.88 99.37 212.64 228.18 269.06 332.96 467.61 572.16 650.59 781.73 833.04 856.87 920.89 962.45 1004.92 1079.59 1084.96 1091.29 1101.52 1188.84 1200.16 1211.06 1215.78 1232.57 1237.85 1253.89 1303.65 1309.41 1343.38 1357.96 1369.88 1382.33 1388.40 1405.73 1423.98 1451.68 1492.74 1528.05 1539.07 1551.95 1571.30 1574.99 1589.97 1617.00 1673.70 1680.18 1691.60 1697.40 1709.67 1715.91 1721.12 1785.73 1787.71 1790.19 1816.05 1816.98 1819.09 1820.51 1830.49 1862.30 1903.18 1927.19 1959.32 2004.24 2082.05 2097.08 2112.19 2112.55 2138.53 4398.61 4400.24 4418.36 4421.40 4495.53 4504.66 4505.27 4520.01 4522.10 4524.50 4526.39 4539.80 4545.02 4559.84 4584.83 4635.69 0.262951 0.274321 0.275265 0.223976 -579.955584 -579.944214 -579.943269 -579.994558 172.139 47.295 107.946 0.000 0.000 0.000 0.889 2.981 41.726 0.889 2.981 31.391 170.362 41.333 34.829 1 0.593 1.986 6.681 2 0.597 1.972 4.378 3 0.598 1.969 4.180 4 0.617 1.905 2.700 5 0.621 1.893 2.566 6 0.632 1.858 2.257 7 0.653 1.793 1.868 8 0.709 1.625 1.285 9 0.764 1.475 0.971 10 0.811 1.356 0.789 11 0.898 1.154 0.558 12 0.936 1.077 0.487 13 0.953 1.041 0.457 0.845176e+18 17.926947 41.278322 0.483818e+04 3.684682 8.484294 0.100000e+01 0.000000 0.000000 0.107958e+09 8.033254 18.497251 0.161812e+07 6.209011 14.296777 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0154 0.0002 1.4939 1.4940 -86.1511 -87.1468 -90.2247 -0.0004 -4.4729 -0.0003 1.6898 0.6941 -2.3838 -0.0004 -4.4729 -0.0003 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