Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 19-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 45 45 80 81 423 (5D, 7F) def2SVP 129 129 C1[X(C14H23B2N4O2)] C1[X(C14H23B2N4O2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 277.7973999999999 0 2 AuxInfo=1/0/N:34,30,42,38,9,3,7,8,1,2,13,14,11,12,5,6;18,25,20,22,24,23/E:(1,3)(2,4)(5,6)(7,9)(8,10)(13,15)(14,16);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4;1.3,3.3,4.3,5.1/rA:45nC3C3C3HNNC3C3C3HNNBB4HHHC3HC3HC3OO1CHHHHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s14;s14;s13;;s18;s18;s20;s20;s22;s22;s23;s25;s25;s25;s18;s8;s30;s30;s30;s7;s34;s34;s34;s2;s38;s38;s38;s1;s42;s42;s42;/rC:1.4658,.1276,1.5644;.9851,2.1483,.7547;1.9496,1.4278,1.4618;2.9027,1.7985,1.8266;.2542,.0917,.961;-.0304,1.3216,.4658;-3.0652,-1.5449,.2581;-3.643,.5126,-.3797;-4.1452,-.7734,-.1608;-5.1727,-1.1022,-.2867;-1.9716,-.7473,.2722;-2.3293,.4985,-.1205;-.5789,-1.0807,.6486;-1.2806,1.6158,-.4168;-1.7577,2.6941,-.1031;-.9825,1.5776,-1.6045;-.381,-2.1106,1.2266;.4627,-1.5497,-1.5846;-.5313,-1.5963,-2.0347;1.2489,-.4457,-1.7757;.8377,.4718,-2.2003;2.6392,-.323,-1.354;3.1375,-1.4545,-.7863;3.3193,.674,-1.4693;4.4776,-1.3838,-.3515;4.6057,-.6199,.433;4.7312,-2.3738,.0481;5.1526,-1.132,-1.183;.9062,-2.4947,-1.2646;-4.3431,1.7394,-.8531;-4.2726,2.5446,-.1055;-3.8922,2.1167,-1.7831;-5.4027,1.5198,-1.037;-3.0045,-2.981,.6461;-2.2991,-3.537,.0098;-2.6685,-3.0957,1.6887;-3.9987,-3.4355,.5458;1.0047,3.5652,.3003;1.0247,3.6133,-.7996;.1095,4.1071,.6405;1.8993,4.0698,.6865;2.0767,-1.0874,2.1707;1.4104,-1.546,2.9175;2.2826,-1.8231,1.3762;3.0233,-.8211,2.6587; /usr/local/CompChem/Gaussian/g16/g16 Output=51_COOMe_TS.log chk=51_COOMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 12 12 1 14 14 12 12 12 1 14 14 11 11 1 1 1 12 1 12 1 12 16 16 12 1 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 11.0093053 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 2 0 0 0 1 2 2 3 3 1 1 1 0 1 0 1 0 0 0 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 5 5 6 7 7 7 8 8 8 9 11 11 12 13 14 14 16 18 18 18 20 20 22 22 23 23 25 25 25 30 30 30 34 34 34 38 38 38 42 42 42 3 5 42 3 6 38 4 6 13 14 9 11 34 9 12 30 10 12 13 14 17 15 16 21 19 20 29 21 22 23 24 25 44 26 27 28 31 32 33 35 36 37 39 40 41 43 44 45 1.3911 1.3541 1.4889 1.3962 1.341 1.4882 1.0858 1.356 1.4717 1.5583 1.3918 1.3536 1.4888 1.3978 1.3391 1.4897 1.0862 1.3543 1.4807 1.5607 1.1975 1.2201 1.2251 2.2116 1.0921 1.3688 1.0918 1.0914 1.458 1.3604 1.2124 1.4106 2.3544 1.1025 1.0974 1.1001 1.101 1.1002 1.0976 1.1008 1.1014 1.0977 1.1011 1.1003 1.0973 1.101 1.1022 1.0978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 5 3 3 6 1 1 2 1 1 6 2 2 5 9 9 11 9 9 12 7 7 8 7 7 12 8 8 11 5 5 11 6 6 6 12 12 15 14 19 19 20 18 18 21 16 20 20 23 22 22 25 23 23 23 26 26 27 8 8 8 31 31 32 7 7 7 35 35 36 2 2 2 39 39 40 1 1 1 43 43 44 23 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 16 18 18 18 20 20 20 21 22 22 22 23 23 23 25 25 25 25 25 25 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 44 5 42 42 6 38 38 2 4 4 6 13 13 5 14 14 11 34 34 12 30 30 8 10 10 12 13 13 11 14 14 11 17 17 12 15 16 15 16 16 21 20 29 29 21 22 22 20 23 24 24 25 44 44 26 27 28 27 28 28 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 42 107.6437 130.5409 121.8047 108.3107 129.5622 122.0813 106.2239 126.8458 126.8952 109.0596 128.474 121.7471 108.7525 127.8208 123.1238 107.6595 130.148 122.1923 108.2065 129.6856 122.0867 106.1629 126.9511 126.885 109.0077 129.0401 121.9501 108.9577 127.9429 122.4226 114.0179 119.2867 118.1475 107.2389 109.5693 110.3625 108.7337 108.9785 111.8322 118.4907 119.9761 116.9701 120.3785 121.0579 125.1129 113.6486 128.7307 113.5751 125.2086 121.2139 115.7731 112.3631 93.9947 111.3787 106.6522 111.1863 109.8225 107.9334 109.8703 110.8768 111.0092 110.0077 107.272 108.7696 108.8235 111.2654 111.074 109.7971 107.4023 108.5704 108.641 110.2946 111.3333 109.9416 107.5867 108.4633 109.1442 111.5823 109.1339 109.6869 108.9009 108.7474 108.74 128.7135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 5 5 42 42 3 3 42 42 3 3 3 5 5 5 6 6 38 38 3 3 38 38 3 3 3 6 6 6 1 1 13 13 1 1 6 6 2 2 2 5 5 5 11 11 34 34 9 9 34 34 9 9 9 11 11 11 12 12 30 30 9 9 30 30 9 9 9 12 12 12 7 7 13 13 7 7 12 12 8 8 8 11 11 11 6 12 15 14 19 19 29 29 18 22 18 18 21 21 20 20 24 24 22 22 22 44 44 44 22 25 1 43 45 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 16 18 18 18 18 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 42 42 42 3 3 3 3 5 5 5 5 42 42 42 42 42 42 3 3 3 3 6 6 6 6 38 38 38 38 38 38 6 6 6 6 13 13 13 13 14 14 14 14 14 14 9 9 9 9 11 11 11 11 34 34 34 34 34 34 9 9 9 9 12 12 12 12 30 30 30 30 30 30 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 21 20 20 20 20 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 44 44 44 44 44 2 4 2 4 6 13 6 13 43 44 45 43 44 45 1 4 1 4 5 14 5 14 39 40 41 39 40 41 2 14 2 14 11 17 11 17 12 15 16 12 15 16 8 10 8 10 12 13 12 13 35 36 37 35 36 37 7 10 7 10 11 14 11 14 31 32 33 31 32 33 8 14 8 14 5 17 5 17 6 15 16 6 15 16 21 21 21 20 21 22 21 22 16 16 23 24 23 24 25 44 25 44 26 27 28 26 27 28 42 42 23 23 23 -0.9931 -178.9491 177.8089 -0.1471 0.8827 171.1579 -178.046 -7.7709 125.5416 -114.0628 4.9698 -55.8018 64.5938 -176.3736 0.7502 178.7048 -176.7868 1.1678 -0.2233 -173.9915 177.5358 3.7676 114.0771 -126.5644 -5.4851 -63.1631 56.1955 177.2748 -0.414 173.7093 -171.4676 2.6557 166.6402 19.2807 -24.1812 -171.5406 -164.6546 -46.8022 76.7662 22.3954 140.2477 -96.1838 -0.5501 179.7889 179.3238 -0.3372 0.1403 179.6206 -179.7459 -0.2656 121.2402 -119.1621 1.0217 -58.9018 60.6959 -179.1202 0.7663 -179.5724 179.0917 -1.247 -0.6966 169.9416 -179.1756 -8.5375 120.2184 -120.6462 -0.1373 -61.6592 57.4762 177.9851 0.35 -170.9086 -179.1742 9.5672 -161.4309 -13.6747 17.99 165.7462 162.0228 43.6275 -78.5063 -28.4784 -146.8737 90.9925 21.2215 -96.2897 143.4684 35.5661 12.2446 -172.9567 173.1526 -12.0487 49.9641 -125.3924 2.8975 -176.5531 178.0342 -1.4165 -179.5323 -73.1347 -0.0571 106.3405 61.8752 -178.3102 -58.5468 -55.3348 64.4798 -175.7568 -39.0043 80.9987 40.8328 162.8605 -78.7872 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 445 A 423 A 711 445 1904.9895998668 45 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 51 out of a maximum of 255 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.07366 0.00028 0.00064 0.00080 0.00132 0.00150 0.00207 0.00225 0.00302 0.00550 0.00690 0.00702 0.00749 0.00985 0.01156 0.01222 0.01263 0.01409 0.01610 0.01698 0.01800 0.01872 0.02019 0.02235 0.02639 0.03054 0.03292 0.03938 0.04043 0.04316 0.04333 0.04604 0.04735 0.05053 0.05375 0.05472 0.05519 0.05560 0.05566 0.05586 0.05595 0.05726 0.06005 0.06257 0.07310 0.07930 0.08423 0.08929 0.09327 0.09706 0.09722 0.09939 0.10893 0.11530 0.11885 0.12395 0.12432 0.12444 0.12522 0.13175 0.13482 0.13916 0.14261 0.14517 0.14608 0.14676 0.14709 0.15323 0.16669 0.17842 0.18281 0.18578 0.18642 0.18668 0.18975 0.19099 0.19647 0.20234 0.20810 0.21333 0.21799 0.22485 0.23252 0.24360 0.24918 0.25357 0.25537 0.27007 0.27397 0.28620 0.31832 0.32496 0.33565 0.33753 0.33979 0.34151 0.34249 0.34320 0.34383 0.34436 0.34468 0.34613 0.35012 0.35095 0.35108 0.35186 0.35203 0.35283 0.35319 0.35690 0.36424 0.36504 0.36840 0.37531 0.38187 0.38552 0.39645 0.42263 0.42523 0.42928 0.44339 0.45567 0.46039 0.47414 0.49668 0.53285 0.56180 0.56872 0.87934 3.997763787e-10 0.00000000e+00 Linear search 1 2 0.00009886 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 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-0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00011 -0.00011 -0.00011 -0.00011 -0.00011 -0.00010 0.00001 -0.00002 0.00004 0.00002 -0.00003 0.00004 -0.00007 0.00000 0.00006 0.00004 0.00005 0.00009 0.00007 0.00008 0.00001 0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00002 0.00001 -0.00000 -0.00003 -0.00007 -0.00007 -0.00005 -0.00004 0.00000 0.00004 -0.00000 0.00003 -0.00019 -0.00018 -0.00019 -0.00027 -0.00027 -0.00028 0.00007 0.00010 -0.00010 -0.00010 -0.00010 2.62582 2.57051 2.80847 2.63884 2.53666 2.81111 2.05278 2.56443 2.76448 2.94107 2.63039 2.57098 2.81102 2.63885 2.54068 2.81464 2.05316 2.55986 2.76974 2.94437 2.25896 2.32443 2.30128 5.73252 2.06347 2.55476 2.06229 2.06301 2.77204 2.55295 2.28812 2.66753 5.56867 2.07864 2.07237 2.07907 2.07960 2.07880 2.07336 2.08276 2.08062 2.07317 2.07906 2.07777 2.07302 2.07943 2.08238 2.07347 1.87888 2.27316 2.12922 1.88666 2.26526 2.13068 1.85815 2.21352 2.21127 1.89707 2.23948 2.13156 1.90346 2.22003 2.13735 1.87669 2.27949 2.12632 1.88840 2.26566 2.12880 1.85694 2.21263 2.21362 1.90179 2.23517 2.12691 1.90092 2.22374 2.13235 2.02633 2.11308 2.10849 1.86691 1.91107 1.91025 1.90468 1.90752 1.96102 1.56356 2.10361 2.05478 2.10992 2.12507 2.16385 1.99280 2.09376 1.97418 2.17971 2.12929 2.02440 2.06153 1.79455 1.93627 1.85748 1.93963 1.92235 1.88878 1.91961 1.93730 1.93741 1.92065 1.87074 1.89709 1.89930 1.94075 1.94335 1.91961 1.86990 1.89354 1.89499 1.90888 1.94741 1.91890 1.89190 1.89314 1.90264 1.95200 1.92262 1.91784 1.88241 1.89583 1.89173 1.95717 -0.02597 3.13857 3.04851 -0.07013 0.03263 2.98905 -3.04857 -0.09215 2.24588 -1.94407 0.13895 -0.97113 1.12211 -3.07806 0.00989 3.12857 -3.09483 0.02385 0.01009 2.92821 3.11825 -0.24682 1.94893 -2.24122 -0.12801 -1.15130 0.94173 3.05494 -0.02679 -2.95761 -2.99696 0.35541 -3.07945 0.34228 -0.14529 -3.00674 2.88729 -1.33412 0.82260 -0.50518 1.55659 -2.56987 -0.00072 -3.13986 -3.10203 0.04201 -0.00434 -2.93625 3.10126 0.16935 2.03002 -2.16927 -0.06788 -1.06636 1.01753 3.11893 0.00554 -3.13851 -3.10807 0.03107 -0.00832 -2.90750 3.10793 0.20875 2.05783 -2.14659 -0.04296 -1.05242 1.02634 3.12998 0.00794 2.92232 2.95537 -0.41343 3.08238 -0.33856 0.17468 3.03693 -2.87882 1.33843 -0.81235 0.53439 -1.53155 2.60086 1.08248 -0.95675 -3.07372 -0.69454 0.13414 -3.06902 3.08709 -0.11607 1.74354 -1.34209 0.10818 -3.03161 -3.09079 0.05260 -3.13685 -0.99517 0.00300 2.14468 1.04135 3.13252 -1.06093 -1.23524 0.85593 2.94567 -1.05981 1.19400 0.61383 2.74867 -1.48501 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000445 0.000099 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.656667e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 5 5 6 7 7 7 8 8 8 9 11 11 12 13 14 14 16 18 18 18 20 20 22 22 23 23 25 25 25 30 30 30 34 34 34 38 38 38 42 42 42 3 5 42 3 6 38 4 6 13 14 9 11 34 9 12 30 10 12 13 14 17 15 16 21 19 20 29 21 22 23 24 25 44 26 27 28 31 32 33 35 36 37 39 40 41 43 44 45 1.3895 1.3602 1.4862 1.3964 1.3423 1.4876 1.0863 1.357 1.4629 1.5564 1.3919 1.3605 1.4875 1.3964 1.3445 1.4894 1.0865 1.3546 1.4657 1.5581 1.1954 1.23 1.2178 3.0334 1.0919 1.3519 1.0913 1.0917 1.4669 1.351 1.2108 1.4116 2.9467 1.1 1.0967 1.1002 1.1005 1.1001 1.0972 1.1021 1.101 1.0971 1.1002 1.0995 1.097 1.1004 1.1019 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 3 3 6 1 1 2 1 1 6 2 2 5 9 9 11 9 9 12 7 7 8 7 7 12 8 8 11 5 5 11 6 6 6 12 12 15 14 19 19 20 18 18 21 16 20 20 23 22 22 25 23 23 23 26 26 27 8 8 8 31 31 32 7 7 7 35 35 36 2 2 2 39 39 40 1 1 1 43 43 44 23 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 16 18 18 18 20 20 20 21 22 22 22 23 23 23 25 25 25 25 25 25 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 44 5 42 42 6 38 38 2 4 4 6 13 13 5 14 14 11 34 34 12 30 30 8 10 10 12 13 13 11 14 14 11 17 17 12 15 16 15 16 16 21 20 29 29 21 22 22 20 23 24 24 25 44 44 26 27 28 27 28 28 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 42 107.6518 130.2428 121.9946 108.0977 129.7896 122.0791 106.4639 126.8255 126.6962 108.6943 128.313 122.1292 109.0599 127.1972 122.4633 107.5268 130.6048 121.8288 108.1975 129.8124 121.9708 106.3948 126.7742 126.8309 108.9645 128.0654 121.8629 108.9142 127.4107 122.1757 116.0999 121.07 120.8071 106.9659 109.4957 109.4495 109.13 109.2929 112.3585 89.5882 120.5281 117.7301 120.8893 121.7578 123.9797 114.1785 119.9665 113.1129 124.888 121.999 115.9899 118.1121 102.8216 110.9398 106.426 111.1326 110.1423 108.2191 109.9857 110.9988 111.0057 110.0454 107.1855 108.6954 108.8218 111.197 111.3454 109.9859 107.1371 108.492 108.5748 109.3702 111.5785 109.945 108.3981 108.4691 109.0133 111.8415 110.1572 109.8844 107.8541 108.6232 108.3888 112.1394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 5 5 42 42 3 3 42 42 3 3 3 5 5 5 6 6 38 38 3 3 38 38 3 3 3 6 6 6 1 1 13 13 1 1 6 6 2 2 2 5 5 5 11 11 34 34 9 9 34 34 9 9 9 11 11 11 12 12 30 30 9 9 30 30 9 9 9 12 12 12 7 7 13 13 7 7 12 12 8 8 8 11 11 11 6 12 15 14 19 19 29 29 18 22 18 18 21 21 20 20 24 24 22 22 22 44 44 44 22 25 1 43 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 16 18 18 18 18 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 42 42 3 3 3 3 5 5 5 5 42 42 42 42 42 42 3 3 3 3 6 6 6 6 38 38 38 38 38 38 6 6 6 6 13 13 13 13 14 14 14 14 14 14 9 9 9 9 11 11 11 11 34 34 34 34 34 34 9 9 9 9 12 12 12 12 30 30 30 30 30 30 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 21 20 20 20 20 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 44 44 44 44 2 4 2 4 6 13 6 13 43 44 45 43 44 45 1 4 1 4 5 14 5 14 39 40 41 39 40 41 2 14 2 14 11 17 11 17 12 15 16 12 15 16 8 10 8 10 12 13 12 13 35 36 37 35 36 37 7 10 7 10 11 14 11 14 31 32 33 31 32 33 8 14 8 14 5 17 5 17 6 15 16 6 15 16 21 21 21 20 21 22 21 22 16 16 23 24 23 24 25 44 25 44 26 27 28 26 27 28 42 42 23 23 -1.489 179.8265 174.6647 -4.0199 1.8705 171.2624 -174.6682 -5.2763 128.6769 -111.3901 7.9584 -55.6456 64.2874 -176.3642 0.5673 179.254 -177.3188 1.368 0.5778 167.7782 178.6608 -14.1388 111.6546 -128.4238 -7.3452 -65.9738 53.9478 175.0265 -1.5355 -169.4627 -171.7148 20.358 -176.442 19.6129 -8.325 -172.27 165.433 -76.4371 47.1344 -28.9366 89.1933 -147.2353 -0.0412 -179.9006 -177.7335 2.4071 -0.2483 -168.2326 177.6896 9.7054 116.3132 -124.2887 -3.8877 -61.0966 58.3016 178.7025 0.317 -179.8237 -178.0795 1.7798 -0.4763 -166.5886 178.0717 11.9594 117.9114 -122.9845 -2.4552 -60.2929 58.8113 179.3406 0.4547 167.4377 169.3279 -23.6892 176.609 -19.4006 10.0128 174.0031 -164.9477 76.6839 -46.547 30.6131 -87.7553 149.0138 62.021 -54.8182 -176.1117 -39.7943 7.6881 -175.8414 176.8784 -6.6511 99.8976 -76.8945 6.2028 -173.6944 -177.0866 3.0162 -179.7283 -57.0211 0.1723 122.8795 59.6755 179.4907 -60.7756 -70.7584 49.0567 168.7905 -60.7269 68.4055 35.1757 157.4929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0437413074 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.7973999999999 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0.4490811 0.2300876 0.2112332 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= 443 443 443 443 443 MxSgAt= 45 MxSgA2= 45. 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= 443 443 443 443 443 MxSgAt= 45 MxSgA2= 45. 1 0.7746 Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. 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. 13600 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 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= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 132 vectors produced by pass 0 Test12= 5.51D-14 1.00D-09 XBig12= 2.54D-01 9.00D-02. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 5.51D-14 1.00D-09 XBig12= 2.92D-02 4.10D-02. 132 vectors produced by pass 2 Test12= 5.51D-14 1.00D-09 XBig12= 7.34D-04 4.37D-03. 132 vectors produced by pass 3 Test12= 5.51D-14 1.00D-09 XBig12= 1.31D-05 7.56D-04. 132 vectors produced by pass 4 Test12= 5.51D-14 1.00D-09 XBig12= 1.92D-07 4.52D-05. 132 vectors produced by pass 5 Test12= 5.51D-14 1.00D-09 XBig12= 1.84D-09 3.12D-06. 132 vectors produced by pass 6 Test12= 5.51D-14 1.00D-09 XBig12= 1.53D-11 2.50D-07. 72 vectors produced by pass 7 Test12= 5.51D-14 1.00D-09 XBig12= 1.31D-13 2.46D-08. 10 vectors produced by pass 8 Test12= 5.51D-14 1.00D-09 XBig12= 1.45D-15 2.58D-09. 4 vectors produced by pass 9 Test12= 5.51D-14 1.00D-09 XBig12= 2.17D-15 2.40D-09. 4 vectors produced by pass 10 Test12= 5.51D-14 1.00D-09 XBig12= 2.89D-15 5.44D-09. 3 vectors produced by pass 11 Test12= 5.51D-14 1.00D-09 XBig12= 8.57D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 1017 with 138 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 288.689 16.566 258.655 2.277 -14.870 200.158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C H N N C C C H N N B B H H H C H C H C O O C H H H H C H H H C H H H C H H H C H H H 13 13 13 1 14 14 13 13 13 1 14 14 11 11 1 1 1 13 1 13 1 13 17 17 13 1 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.01809 0.01224 -0.00720 0.00003 -0.04213 0.00159 0.01924 0.01107 -0.00722 0.00007 -0.03546 0.00546 0.09245 -0.00132 0.00090 0.00198 -0.00462 -0.03092 0.00352 0.04962 -0.00444 -0.01700 0.00136 0.03317 -0.00102 0.00052 -0.00000 0.00048 0.00344 -0.00321 0.00176 0.00150 0.00005 -0.00444 0.00139 0.00136 0.00005 -0.00337 0.00182 0.00161 0.00005 -0.00424 0.00105 0.00142 0.00007 20.33251 13.75864 -8.09658 0.12133 -13.61287 0.51493 21.63086 12.44135 -8.11283 0.31667 -11.45799 1.76386 132.61326 -1.89738 4.00733 8.85799 -20.63191 -34.75748 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0.7706 0.7708 0.7709 0.7711 0.7709 0.7711 0.7709 0.7709 0.7709 0.7709 0.7709 0.7709 open 1 1 1 -965.562499381327 -965.562499777828 -0.000000396501 -965.562499802177 -0.000000024349 -965.562499802762 -0.000000000586 -965.562499803327 -0.000000000564 -965.562499803372 -0.000000000045 -965.562499803443 -0.000000000071 -965.562499803431 0.000000000012 -965.562499803483 -0.000000000051 -965.562499803 9 0.7709 9.553602546817e+02 -6.108124409609e+03 2.253954822211e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572456720 LenY= 1572258250 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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3.32690 3.35908 3.40171 3.41948 3.45040 3.47189 3.56663 3.58082 3.65724 3.74536 3.79907 -19.28531 -19.22081 -14.52295 -14.51794 -14.50484 -14.50175 -10.40459 -10.34581 -10.34516 -10.34380 -10.34297 -10.34004 -10.31535 -10.31033 -10.30801 -10.30108 -10.30046 -10.29604 -10.29429 -10.28697 -6.86712 -6.83648 -1.18315 -1.17185 -1.15505 -1.08510 -0.95250 -0.94183 -0.91522 -0.89198 -0.87020 -0.81962 -0.81695 -0.80973 -0.80498 -0.79893 -0.72606 -0.70034 -0.68899 -0.67962 -0.67251 -0.64824 -0.63761 -0.62504 -0.59111 -0.58254 -0.57340 -0.56821 -0.55224 -0.54357 -0.53405 -0.52643 -0.51918 -0.51843 -0.51573 -0.51020 -0.50936 -0.50837 -0.49630 -0.49558 -0.49212 -0.48730 -0.48634 -0.47957 -0.47752 -0.46743 -0.46354 -0.44644 -0.44252 -0.44008 -0.42744 -0.42584 -0.40193 -0.37306 -0.36891 -0.34455 -0.34050 -0.33709 -0.32848 -0.30699 0.00480 0.05250 0.06393 0.12097 0.13035 0.13730 0.14063 0.14721 0.15426 0.15728 0.16260 0.17391 0.17632 0.18259 0.18623 0.18973 0.19754 0.20217 0.20866 0.21346 0.21801 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1.19227 1.20456 1.21437 1.23144 1.23850 1.24996 1.25425 1.26063 1.27049 1.27479 1.28403 1.31448 1.32404 1.33163 1.34477 1.35688 1.38309 1.38700 1.39170 1.41005 1.42496 1.42930 1.43752 1.45413 1.47376 1.48198 1.48755 1.49315 1.53147 1.54472 1.56610 1.57934 1.60004 1.60545 1.60624 1.60845 1.61651 1.62186 1.62591 1.62695 1.63169 1.64076 1.65451 1.66029 1.67766 1.68683 1.69372 1.69932 1.70157 1.72139 1.73112 1.74999 1.76193 1.78788 1.79594 1.80620 1.81066 1.81816 1.82199 1.82586 1.84226 1.84787 1.85055 1.85230 1.86195 1.86613 1.87024 1.87550 1.87812 1.87943 1.88459 1.89016 1.89453 1.89834 1.90715 1.91385 1.91660 1.92299 1.94645 1.94809 1.95866 1.97223 1.98188 1.98829 2.00567 2.01411 2.02020 2.02612 2.03486 2.04416 2.06415 2.06670 2.08540 2.09195 2.09801 2.10818 2.12398 2.12999 2.14331 2.16752 2.17333 2.18204 2.19271 2.19603 2.20601 2.22010 2.22464 2.22985 2.24073 2.24751 2.27445 2.30286 2.31223 2.32505 2.33215 2.33545 2.34260 2.35896 2.36620 2.38000 2.38664 2.39072 2.40687 2.41782 2.42704 2.45244 2.45932 2.46933 2.48572 2.50775 2.51066 2.52161 2.53999 2.55312 2.56400 2.56876 2.57309 2.58732 2.59785 2.60174 2.62612 2.63229 2.63664 2.64866 2.65320 2.67027 2.68233 2.73245 2.74979 2.75180 2.75915 2.77566 2.78797 2.80287 2.81430 2.81777 2.82881 2.83460 2.84534 2.85174 2.85464 2.87681 2.89834 2.90345 2.91099 2.91919 2.92607 2.96164 2.99288 3.01341 3.01783 3.03200 3.03247 3.04360 3.04562 3.06134 3.07103 3.09937 3.12276 3.13756 3.14879 3.15630 3.21549 3.23554 3.24418 3.30634 3.32898 3.36001 3.40197 3.41977 3.45115 3.47254 3.56651 3.58157 3.65813 3.74590 3.80007 2-A. -3.61261758e-01 -1.02599062e+00 3.98072062e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9182 -2.6078 1.0118 2.9441 -111.3240 -127.5616 -137.9708 -1.3274 10.9501 -1.4071 14.2948 -1.9428 -12.3520 -1.3274 10.9501 -1.4071 21.6300 -10.2921 -13.3194 -0.7174 -21.2756 -10.5386 8.5994 -10.1873 0.3291 15.7929 -4267.5155 -2025.3288 -1423.8760 -44.1618 68.1081 27.9906 -9.1916 -11.9483 -31.2128 -1048.2138 -1014.1992 -581.7530 6.5882 33.7839 -20.5460 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -965.5624998 0.770884 0. 0.750376 7.056E-9 1.286E-6 9.4733508,-1.8043701,-7.6689807,2.2844238,9.2249045,-1.3450405 C01 [X(C14H23B2N4O2)] -0.2699342 -0.9631408 0.5840579 0.000000526 -0.000000996 0.000000944 0.000000376 0.000000671 0.000000636 0.000000691 0.000000517 -0.000000069 -0.000000052 -0.000000595 0.000000337 -0.000003163 0.000003099 -0.000000915 0.000002068 0.000001920 -0.000001182 -0.000000104 -0.000001133 -0.000000237 0.000001615 0.000003335 0.000000465 -0.000000556 -0.000000913 -0.000000066 0.000000107 0.000000401 -0.000000646 -0.000000450 0.000004227 -0.000003658 -0.000001758 -0.000004519 -0.000000308 -0.000001474 -0.000004206 -0.000000167 0.000000398 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Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 129 C1[X(C14H23B2N4O2)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.7973999999999 AuxInfo=1/0/N:34,30,42,38,9,3,7,8,1,2,13,14,11,12,5,6;18,25,20,22,24,23/E:(1,3)(2,4)(5,6)(7,9)(8,10)(13,15)(14,16);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4;1.3,3.3,4.3,5.1/rA:45nC3C3C3HNNC3C3C3HNNBB4HHHC3HC3HC3OO1CHHHHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s14;s14;s13;;s18;s18;s20;s20;s22;s22;s23;s25;s25;s25;s18;s8;s30;s30;s30;s7;s34;s34;s34;s2;s38;s38;s38;s1;s42;s42;s42;/rC:1.5447,-.0562,1.7975;1.2299,1.9446,.8603;2.1613,1.1637,1.5478;3.1758,1.4469,1.8135;.2788,.0129,1.3046;.1055,1.225,.7194;-3.0128,-1.521,.2154;-3.2939,.4526,-.7899;-3.8696,-.808,-.6182;-4.8028,-1.1618,-1.0478;-1.9676,-.706,.5223;-2.1427,.4864,-.0961;-.7011,-1.0646,1.1671;-1.2903,1.7403,.2627;-1.8293,2.3422,1.1902;-1.1613,2.4362,-.7283;-.5998,-2.0747,1.7981;.2089,-1.8236,-1.2324;-.8061,-2.175,-1.4287;.6347,-.6412,-1.7308;-.0459,.0496,-2.2321;2.0051,-.1375,-1.5889;2.8433,-1.033,-1.0227;2.3777,.9623,-1.932;4.1785,-.6082,-.8515;4.2278,.2856,-.2123;4.7107,-1.4415,-.3772;4.6447,-.3659,-1.8182;.9106,-2.5257,-.7789;-3.7922,1.6332,-1.549;-3.9603,2.4902,-.8794;-3.0615,1.9516,-2.3072;-4.737,1.3871,-2.0494;-3.084,-2.9238,.7053;-2.2346,-3.5194,.3333;-3.0531,-2.9662,1.8051;-4.0147,-3.3935,.3635;1.3668,3.3146,.2972;1.3421,3.2618,-.8015;.5517,3.9725,.6314;2.326,3.7506,.6027;2.0888,-1.3019,2.3983;1.4564,-1.6702,3.2201;2.1492,-2.0959,1.6366;3.098,-1.1184,2.7879; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 12 12 1 14 14 12 12 12 1 14 14 11 11 1 1 1 12 1 12 1 12 16 16 12 1 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 11.0093053 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 2 0 0 0 1 2 2 3 3 1 1 1 0 1 0 1 0 0 0 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 2.7500000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "51_COOMe_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 5 5 6 7 7 7 8 8 8 9 11 11 12 13 14 14 16 18 18 18 20 20 22 22 23 23 25 25 25 30 30 30 34 34 34 38 38 38 42 42 42 3 5 42 3 6 38 4 6 13 14 9 11 34 9 12 30 10 12 13 14 17 15 16 21 19 20 29 21 22 23 24 25 44 26 27 28 31 32 33 35 36 37 39 40 41 43 44 45 1.3895 1.3602 1.4862 1.3964 1.3423 1.4876 1.0863 1.357 1.4629 1.5564 1.3919 1.3605 1.4875 1.3964 1.3445 1.4894 1.0865 1.3546 1.4657 1.5581 1.1954 1.23 1.2178 3.0334 1.0919 1.3519 1.0913 1.0917 1.4669 1.351 1.2108 1.4116 2.9467 1.1 1.0967 1.1002 1.1005 1.1001 1.0972 1.1021 1.101 1.0971 1.1002 1.0995 1.097 1.1004 1.1019 1.0972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 5 3 3 6 1 1 2 1 1 6 2 2 5 9 9 11 9 9 12 7 7 8 7 7 12 8 8 11 5 5 11 6 6 6 12 12 15 14 19 19 20 18 18 21 16 20 20 23 22 22 25 23 23 23 26 26 27 8 8 8 31 31 32 7 7 7 35 35 36 2 2 2 39 39 40 1 1 1 43 43 44 23 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 16 18 18 18 20 20 20 21 22 22 22 23 23 23 25 25 25 25 25 25 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 44 5 42 42 6 38 38 2 4 4 6 13 13 5 14 14 11 34 34 12 30 30 8 10 10 12 13 13 11 14 14 11 17 17 12 15 16 15 16 16 21 20 29 29 21 22 22 20 23 24 24 25 44 44 26 27 28 27 28 28 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 42 107.6518 130.2428 121.9946 108.0977 129.7896 122.0791 106.4639 126.8255 126.6962 108.6943 128.313 122.1292 109.0599 127.1972 122.4633 107.5268 130.6048 121.8288 108.1975 129.8124 121.9708 106.3948 126.7742 126.8309 108.9645 128.0654 121.8629 108.9142 127.4107 122.1757 116.0999 121.07 120.8071 106.9659 109.4957 109.4495 109.13 109.2929 112.3585 89.5882 120.5281 117.7301 120.8893 121.7578 123.9797 114.1785 119.9665 113.1129 124.888 121.999 115.9899 118.1121 102.8216 110.9398 106.426 111.1326 110.1423 108.2191 109.9857 110.9988 111.0057 110.0454 107.1855 108.6954 108.8218 111.197 111.3454 109.9859 107.1371 108.492 108.5748 109.3702 111.5785 109.945 108.3981 108.4691 109.0133 111.8415 110.1572 109.8844 107.8541 108.6232 108.3888 112.1394 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 5 5 42 42 3 3 42 42 3 3 3 5 5 5 6 6 38 38 3 3 38 38 3 3 3 6 6 6 1 1 13 13 1 1 6 6 2 2 2 5 5 5 11 11 34 34 9 9 34 34 9 9 9 11 11 11 12 12 30 30 9 9 30 30 9 9 9 12 12 12 7 7 13 13 7 7 12 12 8 8 8 11 11 11 6 12 15 14 19 19 29 29 18 22 18 18 21 21 20 20 24 24 22 22 22 44 44 44 22 25 1 43 45 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 16 18 18 18 18 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 42 42 42 3 3 3 3 5 5 5 5 42 42 42 42 42 42 3 3 3 3 6 6 6 6 38 38 38 38 38 38 6 6 6 6 13 13 13 13 14 14 14 14 14 14 9 9 9 9 11 11 11 11 34 34 34 34 34 34 9 9 9 9 12 12 12 12 30 30 30 30 30 30 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 21 20 20 20 20 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 44 44 44 44 44 2 4 2 4 6 13 6 13 43 44 45 43 44 45 1 4 1 4 5 14 5 14 39 40 41 39 40 41 2 14 2 14 11 17 11 17 12 15 16 12 15 16 8 10 8 10 12 13 12 13 35 36 37 35 36 37 7 10 7 10 11 14 11 14 31 32 33 31 32 33 8 14 8 14 5 17 5 17 6 15 16 6 15 16 21 21 21 20 21 22 21 22 16 16 23 24 23 24 25 44 25 44 26 27 28 26 27 28 42 42 23 23 23 -1.489 179.8265 174.6647 -4.0199 1.8705 171.2624 -174.6682 -5.2763 128.6769 -111.3901 7.9584 -55.6456 64.2874 -176.3642 0.5673 179.254 -177.3188 1.368 0.5778 167.7782 178.6608 -14.1388 111.6546 -128.4238 -7.3452 -65.9738 53.9478 175.0265 -1.5355 -169.4627 -171.7148 20.358 -176.442 19.6129 -8.325 -172.27 165.433 -76.4371 47.1344 -28.9366 89.1933 -147.2353 -0.0412 -179.9006 -177.7335 2.4071 -0.2483 -168.2326 177.6896 9.7054 116.3132 -124.2887 -3.8877 -61.0966 58.3016 178.7025 0.317 -179.8237 -178.0795 1.7798 -0.4763 -166.5886 178.0717 11.9594 117.9114 -122.9845 -2.4552 -60.2929 58.8113 179.3406 0.4547 167.4377 169.3279 -23.6892 176.609 -19.4006 10.0128 174.0031 -164.9477 76.6839 -46.547 30.6131 -87.7553 149.0138 62.021 -54.8182 -176.1117 -39.7943 7.6881 -175.8414 176.8784 -6.6511 99.8976 -76.8945 6.2028 -173.6944 -177.0866 3.0162 -179.7283 -57.0211 0.1723 122.8795 59.6755 179.4907 -60.7756 -70.7584 49.0567 168.7905 -60.7269 68.4055 35.1757 157.4929 -85.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02112 0.00037 0.00061 0.00079 0.00112 0.00136 0.00151 0.00219 0.00315 0.00462 0.00516 0.00683 0.00755 0.00885 0.01073 0.01131 0.01205 0.01211 0.01403 0.01552 0.01747 0.01836 0.01904 0.02323 0.02643 0.02941 0.03294 0.03562 0.03977 0.04098 0.04255 0.04368 0.04718 0.04825 0.05014 0.05442 0.05472 0.05521 0.05554 0.05565 0.05593 0.05624 0.05971 0.06244 0.07021 0.07244 0.08177 0.09099 0.09324 0.09649 0.09711 0.09924 0.10033 0.11372 0.12017 0.12370 0.12400 0.12455 0.13020 0.13158 0.13706 0.14073 0.14557 0.14598 0.14683 0.14723 0.15479 0.15780 0.16717 0.17381 0.18426 0.18578 0.18716 0.18813 0.18979 0.19250 0.19544 0.20190 0.20515 0.21669 0.22443 0.22704 0.23441 0.24194 0.24796 0.25622 0.25959 0.26665 0.27069 0.28955 0.32066 0.32934 0.33517 0.33959 0.34115 0.34131 0.34259 0.34365 0.34451 0.34480 0.34639 0.34662 0.35082 0.35242 0.35262 0.35290 0.35306 0.35315 0.35386 0.35603 0.36266 0.36608 0.36991 0.37223 0.38077 0.38338 0.39790 0.41476 0.42327 0.42476 0.43937 0.44970 0.45463 0.47323 0.49089 0.54126 0.55081 0.57369 0.89081 D35 D89 D77 D90 D33 1 0.32188 -0.28316 -0.28259 -0.21905 0.21091 D75 D92 R33 D76 D34 Angle between quadratic step and forces= 83.54 degrees. 1 2 0.00012327 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 2.62582 2.57050 2.80846 2.63885 2.53665 2.81111 2.05278 2.56443 2.76446 2.94109 2.63039 2.57098 2.81102 2.63884 2.54068 2.81464 2.05316 2.55987 2.76974 2.94437 2.25897 2.32443 2.30127 5.73221 2.06347 2.55476 2.06229 2.06301 2.77204 2.55296 2.28812 2.66753 5.56844 2.07864 2.07237 2.07907 2.07960 2.07880 2.07336 2.08276 2.08062 2.07317 2.07907 2.07777 2.07302 2.07943 2.08238 2.07347 1.87888 2.27317 2.12921 1.88666 2.26526 2.13068 1.85815 2.21352 2.21127 1.89707 2.23948 2.13156 1.90345 2.22001 2.13739 1.87670 2.27948 2.12631 1.88840 2.26565 2.12879 1.85694 2.21263 2.21362 1.90179 2.23516 2.12691 1.90091 2.22374 2.13237 2.02633 2.11307 2.10848 1.86691 1.91106 1.91025 1.90468 1.90752 1.96103 1.56361 2.10361 2.05478 2.10992 2.12507 2.16385 1.99279 2.09381 1.97419 2.17971 2.12928 2.02441 2.06145 1.79458 1.93626 1.85748 1.93963 1.92235 1.88878 1.91961 1.93729 1.93741 1.92065 1.87074 1.89709 1.89930 1.94075 1.94334 1.91962 1.86990 1.89354 1.89499 1.90887 1.94741 1.91890 1.89190 1.89314 1.90264 1.95200 1.92261 1.91785 1.88241 1.89583 1.89174 1.95720 -0.02599 3.13856 3.04847 -0.07016 0.03265 2.98909 -3.04854 -0.09209 2.24584 -1.94412 0.13890 -0.97120 1.12203 -3.07814 0.00990 3.12857 -3.09480 0.02388 0.01008 2.92828 3.11822 -0.24677 1.94874 -2.24142 -0.12820 -1.15146 0.94157 3.05479 -0.02680 -2.95768 -2.99699 0.35531 -3.07949 0.34231 -0.14530 -3.00668 2.88735 -1.33408 0.82265 -0.50504 1.55672 -2.56974 -0.00072 -3.13986 -3.10203 0.04201 -0.00433 -2.93621 3.10127 0.16939 2.03005 -2.16925 -0.06785 -1.06634 1.01755 3.11895 0.00553 -3.13852 -3.10807 0.03106 -0.00831 -2.90752 3.10794 0.20873 2.05794 -2.14648 -0.04285 -1.05231 1.02645 3.13008 0.00794 2.92234 2.95533 -0.41345 3.08241 -0.33860 0.17476 3.03693 -2.87888 1.33839 -0.81240 0.53430 -1.53162 2.60078 1.08247 -0.95676 -3.07373 -0.69454 0.13418 -3.06901 3.08711 -0.11608 1.74354 -1.34206 0.10826 -3.03154 -3.09074 0.05264 -3.13685 -0.99521 0.00301 2.14465 1.04153 3.13270 -1.06073 -1.23497 0.85620 2.94595 -1.05988 1.19390 0.61393 2.74877 -1.48491 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00005 0.00005 0.00009 0.00008 0.00008 0.00003 0.00004 0.00004 -0.00006 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00006 -0.00006 -0.00004 -0.00004 -0.00000 0.00007 -0.00001 0.00006 -0.00024 -0.00024 -0.00024 -0.00035 -0.00034 -0.00035 0.00005 0.00010 -0.00013 -0.00012 -0.00013 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00035 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00035 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00004 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00005 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00009 -0.00001 -0.00000 0.00001 -0.00000 0.00008 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00003 0.00002 -0.00002 -0.00004 -0.00003 -0.00005 0.00006 0.00008 0.00007 0.00008 0.00009 0.00009 -0.00001 0.00000 -0.00004 -0.00003 0.00000 -0.00008 0.00003 -0.00005 0.00023 0.00023 0.00022 0.00019 0.00019 0.00018 0.00001 0.00008 0.00003 0.00010 0.00004 -0.00004 0.00001 -0.00006 -0.00006 -0.00005 -0.00005 -0.00015 -0.00013 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00010 -0.00010 -0.00009 -0.00010 -0.00010 -0.00009 0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00004 -0.00007 0.00000 0.00007 0.00005 0.00005 0.00009 0.00008 0.00008 0.00003 0.00004 0.00004 -0.00006 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00006 -0.00006 -0.00004 -0.00004 -0.00000 0.00007 -0.00001 0.00006 -0.00024 -0.00024 -0.00024 -0.00035 -0.00034 -0.00035 0.00005 0.00010 -0.00013 -0.00012 -0.00013 2.62582 2.57050 2.80846 2.63884 2.53666 2.81111 2.05278 2.56443 2.76448 2.94107 2.63039 2.57098 2.81102 2.63885 2.54068 2.81464 2.05316 2.55986 2.76974 2.94437 2.25896 2.32443 2.30127 5.73255 2.06347 2.55476 2.06230 2.06301 2.77204 2.55295 2.28812 2.66753 5.56879 2.07864 2.07237 2.07907 2.07960 2.07880 2.07336 2.08276 2.08062 2.07317 2.07906 2.07777 2.07302 2.07943 2.08238 2.07347 1.87888 2.27316 2.12922 1.88666 2.26526 2.13068 1.85815 2.21352 2.21127 1.89707 2.23948 2.13155 1.90346 2.22003 2.13735 1.87669 2.27948 2.12632 1.88840 2.26566 2.12879 1.85694 2.21263 2.21362 1.90179 2.23517 2.12691 1.90092 2.22374 2.13235 2.02633 2.11308 2.10849 1.86691 1.91107 1.91024 1.90468 1.90752 1.96102 1.56356 2.10361 2.05478 2.10992 2.12507 2.16385 1.99280 2.09372 1.97419 2.17971 2.12929 2.02440 2.06153 1.79458 1.93627 1.85748 1.93963 1.92235 1.88878 1.91961 1.93730 1.93741 1.92065 1.87074 1.89709 1.89930 1.94076 1.94334 1.91961 1.86990 1.89354 1.89499 1.90888 1.94741 1.91890 1.89190 1.89314 1.90264 1.95200 1.92262 1.91784 1.88241 1.89583 1.89173 1.95717 -0.02597 3.13857 3.04851 -0.07014 0.03263 2.98905 -3.04857 -0.09214 2.24590 -1.94405 0.13897 -0.97112 1.12212 -3.07804 0.00989 3.12857 -3.09484 0.02384 0.01009 2.92820 3.11825 -0.24682 1.94897 -2.24119 -0.12798 -1.15127 0.94176 3.05497 -0.02679 -2.95761 -2.99696 0.35541 -3.07945 0.34227 -0.14528 -3.00674 2.88729 -1.33413 0.82260 -0.50519 1.55658 -2.56988 -0.00072 -3.13986 -3.10204 0.04201 -0.00434 -2.93624 3.10127 0.16936 2.03003 -2.16926 -0.06787 -1.06635 1.01754 3.11893 0.00554 -3.13851 -3.10807 0.03107 -0.00832 -2.90750 3.10793 0.20875 2.05784 -2.14658 -0.04294 -1.05241 1.02636 3.12999 0.00794 2.92233 2.95536 -0.41344 3.08237 -0.33857 0.17468 3.03693 -2.87881 1.33844 -0.81234 0.53439 -1.53154 2.60086 1.08250 -0.95672 -3.07369 -0.69460 0.13415 -3.06902 3.08710 -0.11607 1.74357 -1.34205 0.10820 -3.03160 -3.09078 0.05261 -3.13685 -0.99514 0.00300 2.14471 1.04129 3.13247 -1.06098 -1.23531 0.85586 2.94560 -1.05984 1.19400 0.61380 2.74865 -1.48504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000667 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.002253e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 2 2 2 3 5 5 6 7 7 7 8 8 8 9 11 11 12 13 14 14 16 18 18 18 20 20 22 22 23 23 25 25 25 30 30 30 34 34 34 38 38 38 42 42 42 3 5 42 3 6 38 4 6 13 14 9 11 34 9 12 30 10 12 13 14 17 15 16 21 19 20 29 21 22 23 24 25 44 26 27 28 31 32 33 35 36 37 39 40 41 43 44 45 1.3895 1.3602 1.4862 1.3964 1.3423 1.4876 1.0863 1.357 1.4629 1.5564 1.3919 1.3605 1.4875 1.3964 1.3445 1.4894 1.0865 1.3546 1.4657 1.5581 1.1954 1.23 1.2178 3.0334 1.0919 1.3519 1.0913 1.0917 1.4669 1.351 1.2108 1.4116 2.9467 1.1 1.0967 1.1002 1.1005 1.1001 1.0972 1.1021 1.101 1.0971 1.1002 1.0995 1.097 1.1004 1.1019 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 3 3 6 1 1 2 1 1 6 2 2 5 9 9 11 9 9 12 7 7 8 7 7 12 8 8 11 5 5 11 6 6 6 12 12 15 14 19 19 20 18 18 21 16 20 20 23 22 22 25 23 23 23 26 26 27 8 8 8 31 31 32 7 7 7 35 35 36 2 2 2 39 39 40 1 1 1 43 43 44 23 1 1 1 2 2 2 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 16 18 18 18 20 20 20 21 22 22 22 23 23 23 25 25 25 25 25 25 30 30 30 30 30 30 34 34 34 34 34 34 38 38 38 38 38 38 42 42 42 42 42 42 44 5 42 42 6 38 38 2 4 4 6 13 13 5 14 14 11 34 34 12 30 30 8 10 10 12 13 13 11 14 14 11 17 17 12 15 16 15 16 16 21 20 29 29 21 22 22 20 23 24 24 25 44 44 26 27 28 27 28 28 31 32 33 32 33 33 35 36 37 36 37 37 39 40 41 40 41 41 43 44 45 44 45 45 42 107.6518 130.2428 121.9946 108.0977 129.7896 122.0791 106.4639 126.8255 126.6962 108.6943 128.313 122.1292 109.0599 127.1972 122.4633 107.5268 130.6048 121.8288 108.1975 129.8124 121.9708 106.3948 126.7742 126.8309 108.9645 128.0654 121.8629 108.9142 127.4107 122.1757 116.0999 121.07 120.8071 106.9659 109.4957 109.4495 109.13 109.2929 112.3585 89.5882 120.5281 117.7301 120.8893 121.7578 123.9797 114.1785 119.9665 113.1129 124.888 121.999 115.9899 118.1121 102.8216 110.9398 106.426 111.1326 110.1423 108.2191 109.9857 110.9988 111.0057 110.0454 107.1855 108.6954 108.8218 111.197 111.3454 109.9859 107.1371 108.492 108.5748 109.3702 111.5785 109.945 108.3981 108.4691 109.0133 111.8415 110.1572 109.8844 107.8541 108.6232 108.3888 112.1394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 5 5 42 42 3 3 42 42 3 3 3 5 5 5 6 6 38 38 3 3 38 38 3 3 3 6 6 6 1 1 13 13 1 1 6 6 2 2 2 5 5 5 11 11 34 34 9 9 34 34 9 9 9 11 11 11 12 12 30 30 9 9 30 30 9 9 9 12 12 12 7 7 13 13 7 7 12 12 8 8 8 11 11 11 6 12 15 14 19 19 29 29 18 22 18 18 21 21 20 20 24 24 22 22 22 44 44 44 22 25 1 43 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 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 16 18 18 18 18 20 20 20 20 20 20 22 22 22 22 23 23 23 23 23 23 23 23 42 42 3 3 3 3 5 5 5 5 42 42 42 42 42 42 3 3 3 3 6 6 6 6 38 38 38 38 38 38 6 6 6 6 13 13 13 13 14 14 14 14 14 14 9 9 9 9 11 11 11 11 34 34 34 34 34 34 9 9 9 9 12 12 12 12 30 30 30 30 30 30 12 12 12 12 13 13 13 13 14 14 14 14 14 14 16 16 16 21 20 20 20 20 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 44 44 44 44 2 4 2 4 6 13 6 13 43 44 45 43 44 45 1 4 1 4 5 14 5 14 39 40 41 39 40 41 2 14 2 14 11 17 11 17 12 15 16 12 15 16 8 10 8 10 12 13 12 13 35 36 37 35 36 37 7 10 7 10 11 14 11 14 31 32 33 31 32 33 8 14 8 14 5 17 5 17 6 15 16 6 15 16 21 21 21 20 21 22 21 22 16 16 23 24 23 24 25 44 25 44 26 27 28 26 27 28 42 42 23 23 -1.489 179.8265 174.6647 -4.0199 1.8705 171.2624 -174.6682 -5.2763 128.6769 -111.3901 7.9584 -55.6456 64.2874 -176.3642 0.5673 179.254 -177.3188 1.368 0.5778 167.7782 178.6608 -14.1388 111.6546 -128.4238 -7.3452 -65.9738 53.9478 175.0265 -1.5355 -169.4627 -171.7148 20.358 -176.442 19.6129 -8.325 -172.27 165.433 -76.4371 47.1344 -28.9366 89.1933 -147.2353 -0.0412 -179.9006 -177.7335 2.4071 -0.2483 -168.2326 177.6896 9.7054 116.3132 -124.2887 -3.8877 -61.0966 58.3016 178.7025 0.317 -179.8237 -178.0795 1.7798 -0.4763 -166.5886 178.0717 11.9594 117.9114 -122.9845 -2.4552 -60.2929 58.8113 179.3406 0.4547 167.4377 169.3279 -23.6892 176.609 -19.4006 10.0128 174.0031 -164.9477 76.6839 -46.547 30.6131 -87.7553 149.0138 62.021 -54.8182 -176.1117 -39.7943 7.6881 -175.8414 176.8784 -6.6511 99.8976 -76.8945 6.2028 -173.6944 -177.0866 3.0162 -179.7283 -57.0211 0.1723 122.8795 59.6755 179.4907 -60.7756 -70.7584 49.0567 168.7905 -60.7269 68.4055 35.1757 157.4929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 445 A 423 A 423 711 445 81 80 1933.2920150406 45 45 45 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 -0.0451821276 0.000000 2.231724 0.000000 1.389523 1.396417 0.000000 2.218155 2.223266 1.086283 0.000000 1.360250 2.198441 2.219759 3.272317 0.000000 2.207970 1.342340 2.217300 3.266984 1.357038 0.000000 5.041764 5.516042 5.979509 7.047094 3.791288 4.185526 0.000000 5.510439 5.041175 5.977407 7.044361 4.164579 3.798720 2.232651 0.000000 5.976251 5.980600 6.704578 7.786912 4.645453 4.660894 1.391944 1.396415 0.000000 7.043292 7.048613 7.787372 8.868472 5.721498 5.736788 2.220067 2.224721 1.086483 0.000000 3.792647 4.166965 4.647052 5.723335 2.484926 2.839958 1.360501 2.196212 2.220153 3.272818 0.000000 4.180566 3.796775 4.656814 5.732020 2.837196 2.503021 2.209942 1.344472 2.220406 3.270773 1.354627 0.000000 2.541186 3.588540 3.647378 4.664289 1.462891 2.468437 2.541284 3.585239 3.645929 4.662499 1.465686 2.465654 0.000000 3.690530 2.598108 3.727934 4.736783 2.555603 1.556356 3.688569 2.603952 3.731319 4.740982 2.551583 1.558095 3.005368 0.000000 4.183884 3.102534 4.176348 5.122626 3.143649 2.283205 4.156382 3.104273 4.166165 5.111558 3.123600 2.279645 3.588803 1.230036 0.000000 4.462490 2.912551 4.223672 5.123457 3.475367 2.273195 4.469679 2.913118 4.227489 5.129080 3.476702 2.272543 4.007399 1.217781 2.033616 0.000000 2.945040 4.514668 4.263091 5.163090 2.318188 3.542538 2.938403 4.510340 4.258543 5.157297 2.317723 3.539520 1.195393 4.169983 4.625009 5.200609 0.000000 3.753451 4.429514 4.523835 5.364335 3.132716 3.621403 3.545029 4.200716 4.247741 5.058541 3.010841 3.486769 2.676141 4.145409 5.232324 4.503014 3.146637 0.000000 4.519333 5.133789 5.367704 6.283799 3.665391 4.123844 2.828507 3.674385 3.451226 4.140634 2.704374 3.262775 2.825319 4.292467 5.320818 4.677587 3.235026 1.091940 0.000000 3.690466 3.708675 4.041958 4.835251 3.125405 3.125203 4.226859 4.185135 4.642732 5.504863 3.442795 3.414411 3.218911 3.654001 4.848165 3.701510 4.004071 1.351920 2.125969 0.000000 4.333480 3.844647 4.516700 5.357141 3.551705 3.180591 4.154440 3.576469 4.238003 5.049462 3.442447 3.024872 3.636598 3.260540 4.488710 3.033352 4.589366 2.138481 2.484368 1.091698 0.000000 3.418601 3.306748 3.399489 3.931611 3.372708 3.285394 5.509011 5.391241 5.992025 6.905700 4.534622 4.452240 3.972212 4.220736 5.345589 4.170213 4.691558 2.489221 3.475625 1.466899 2.157641 0.000000 3.254901 3.874863 3.449340 3.782139 3.617593 3.953432 6.005427 6.318683 6.728880 7.647176 5.063456 5.294134 4.166391 5.141044 6.174328 5.306479 4.571368 2.758438 3.845422 2.352180 3.313965 1.350969 0.000000 3.954796 3.174704 3.492266 3.860094 3.972622 3.501707 6.311544 5.807788 6.624869 7.540029 5.261952 4.902157 4.815706 4.344668 5.417636 4.018151 5.657101 3.599185 4.498064 2.376913 2.607125 1.210823 2.241613 0.000000 3.776180 4.259246 3.600743 3.511585 4.499181 4.734820 7.327144 7.547544 8.054026 9.000463 6.298544 6.459663 5.300349 6.055173 6.997684 6.147928 5.657219 4.168944 5.256880 3.651412 4.492743 2.342881 1.411597 2.622362 0.000000 3.369801 3.590248 2.852932 2.561081 4.239108 4.329467 7.474852 7.545643 8.181028 9.183892 6.317097 6.374762 5.293355 5.726362 6.548671 5.825241 5.737515 4.651969 5.733651 4.009385 4.732875 2.648504 2.076628 2.614961 1.099971 0.000000 4.083171 5.011258 4.122115 3.936732 4.958394 5.433346 7.746622 8.235940 8.607072 9.541161 6.778600 7.124992 5.640412 6.822423 7.716534 7.045567 5.773611 4.598204 5.663838 4.368798 5.318807 3.238678 2.017610 3.693048 1.096653 1.800934 0.000000 4.772793 4.916608 4.453808 4.316589 5.381104 5.438305 8.006701 8.046591 8.609833 9.512152 7.022520 7.054164 6.162571 6.632528 7.635232 6.538263 6.595671 4.705760 5.756381 4.020363 4.727153 2.659352 2.079151 2.629891 1.100198 1.782444 1.799399 0.000000 3.624754 4.772050 4.537594 5.256786 3.344402 4.118455 4.170269 5.152437 5.082028 5.880034 3.645327 4.343042 2.918809 4.912029 5.922950 5.377333 3.020926 1.091319 1.868766 2.129209 3.107872 2.749120 2.454194 3.955791 3.789693 4.385062 3.972140 4.437188 0.000000 6.521876 5.578742 6.727122 7.739089 5.228804 4.528113 3.697265 1.489445 2.613774 3.014051 3.618222 2.479246 4.920338 3.090805 3.443628 2.870478 5.928178 5.297000 4.840816 4.980292 4.124137 6.061774 7.170418 6.218002 8.309147 8.241494 9.117316 8.674619 6.324989 0.000000 6.629880 5.501161 6.717562 7.698373 5.373699 4.548385 4.264567 2.145748 3.309761 3.751674 4.018951 2.816474 5.239018 2.999332 2.974311 2.803634 6.269075 6.009669 5.658201 5.625422 4.807161 6.557040 7.663101 6.604000 8.708727 8.505927 9.534020 9.115097 6.992542 1.100479 0.000000 6.488153 5.333697 6.539015 7.492534 5.287726 4.440457 4.292439 2.145512 3.334835 3.783028 4.033076 2.807090 5.170979 3.128269 3.728582 2.517590 6.254980 5.109063 4.784061 4.551558 3.566032 5.527222 6.739724 5.541087 7.815922 7.765118 8.697378 8.061910 6.177308 1.100056 1.771031 0.000000 7.506122 6.661922 7.783120 8.805612 6.188358 5.580561 4.069367 2.131317 2.760294 2.739421 4.320311 3.370036 5.713623 4.165420 4.456687 3.953701 6.626072 5.953042 5.341006 5.750791 4.881475 6.927700 8.023267 7.128365 9.214312 9.217190 10.002868 9.546905 6.987149 1.097174 1.785746 1.786814 0.000000 5.553432 6.506499 6.703034 7.714683 4.504643 5.233132 1.487528 3.698557 2.616379 3.021935 2.489643 3.627328 3.057497 5.016651 5.435061 5.872044 2.843667 3.976009 3.209944 4.997381 5.167119 6.239071 6.457110 7.203269 7.780133 8.037728 8.007918 8.523146 4.279993 5.133170 5.708804 5.731046 5.376313 0.000000 5.331133 6.491207 6.536887 7.491879 4.442775 5.304258 2.147805 4.261482 3.306138 3.749828 2.832368 4.029824 3.012200 5.344291 5.937794 6.143940 2.627846 3.361262 2.636810 4.558245 4.910115 5.753906 5.814314 6.818399 7.141962 7.519242 7.284232 7.867568 3.480907 5.702506 6.369027 6.130894 6.001131 1.102150 0.000000 5.441259 6.584236 6.656734 7.633775 4.497456 5.359253 2.148779 4.298847 3.346210 3.802169 2.816418 4.045213 3.091141 5.257133 5.482253 6.259587 2.610213 4.601347 4.016513 5.613188 5.868266 6.716092 6.819146 7.674097 8.056912 8.225284 8.207498 8.896361 4.752009 5.740290 6.148366 6.410599 6.053471 1.101015 1.772596 0.000000 6.640792 7.499814 7.766164 8.788341 5.560858 6.199454 2.128815 4.079501 2.769449 2.755658 3.382073 4.332335 4.129108 5.812775 6.193361 6.581710 3.931729 4.780197 3.871919 5.794662 5.860281 7.116963 7.384125 8.068738 8.738584 9.044660 8.971677 9.429258 5.129938 5.382874 6.013831 6.050758 5.403580 1.097072 1.784744 1.784750 0.000000 3.693927 1.487577 2.611830 3.009969 3.619358 2.477046 6.524702 5.576326 6.727159 7.740238 5.228261 4.524463 4.920400 3.088720 3.458110 2.866156 5.930084 5.484679 6.151162 4.505292 4.365056 3.985238 4.777440 3.394744 4.961196 4.197546 5.852933 5.363310 5.956175 5.731564 5.517524 5.315108 6.817571 7.674270 7.725038 7.826776 8.600250 0.000000 4.219558 2.123429 3.254513 3.673424 4.015082 2.826799 6.547895 5.420733 6.615075 7.575509 5.333864 4.510510 5.173691 3.221373 3.856223 2.637097 6.245597 5.227887 5.879387 4.074017 3.780428 3.551728 4.554944 2.763673 4.798335 4.187056 5.800679 5.010017 5.803616 5.438018 5.358900 4.834812 6.482921 7.753856 7.750199 8.056043 8.622385 1.100194 0.000000 4.310026 2.150552 3.364524 3.829085 4.025641 2.784869 6.561862 5.403580 6.630466 7.605996 5.314837 4.465686 5.218105 2.917495 2.939309 2.672735 6.265513 6.098030 6.624195 5.183966 4.893463 4.892281 5.748261 4.355011 6.027884 5.274310 6.901140 6.447808 6.659200 5.394037 4.983829 5.076831 6.468533 7.796336 7.998863 7.906842 8.670762 1.099508 1.784077 0.000000 4.065693 2.128285 2.759057 2.737738 4.319007 3.364954 7.512865 6.663283 7.788282 8.813340 6.188930 5.577908 5.715559 4.151469 4.426691 3.957347 6.627529 6.238672 7.003548 5.252973 5.230625 4.474756 5.078595 3.768482 4.954315 4.035689 5.796937 5.308662 6.580613 6.822388 6.580546 6.381879 7.906097 8.592218 8.586339 8.688840 9.555092 1.096994 1.782835 1.788354 0.000000 1.486174 3.693591 2.609153 3.013203 2.490222 3.624560 5.553315 6.497349 6.696716 7.706400 4.508693 5.227400 3.058691 5.023316 5.485473 5.857601 2.861128 4.121646 4.877388 4.427217 5.274833 4.154598 3.513503 4.894997 3.925498 3.729708 3.820614 5.018699 3.602869 7.666893 7.855910 7.697499 8.579317 5.679321 5.279551 5.436960 6.765152 5.123274 5.623408 5.770940 5.367306 0.000000 2.153230 4.322795 3.365170 3.827660 2.808761 4.057184 5.387440 6.568980 6.621402 7.592823 4.464452 5.348086 3.039164 5.284126 5.569210 6.269317 2.532532 4.626481 5.194748 5.123015 5.911077 5.077074 4.508930 5.858511 5.011541 4.825645 4.856195 6.103290 4.125756 7.823320 7.965961 8.004957 8.687574 5.339597 5.037578 4.900767 6.408015 5.779256 6.364755 6.273764 6.082103 1.100385 0.000000 2.133469 4.215789 3.260785 3.692739 2.838313 4.005817 5.384884 6.481481 6.555120 7.510572 4.485686 5.300127 3.067313 5.332359 5.977013 6.090277 2.753889 3.474181 4.258691 3.968493 4.938440 3.776202 2.946692 4.705194 3.538608 3.661987 3.323302 4.599490 2.748390 7.704152 8.042967 7.686767 8.552107 5.379576 4.789928 5.277306 6.426376 5.628448 5.941340 6.355126 5.939793 1.101949 1.780076 0.000000 2.126476 4.072745 2.761011 2.745230 3.380561 4.327281 6.642404 7.491606 7.761799 8.782715 5.564406 6.193375 4.130716 5.814260 6.229504 6.568095 3.945610 5.000664 5.842795 5.168557 6.037262 4.616609 3.820035 5.208173 3.830565 3.499844 3.566907 4.916750 4.414456 8.593825 8.734483 8.562895 9.542780 6.768578 6.342449 6.497357 7.851326 5.371419 5.928932 6.086984 5.392420 1.097233 1.784910 1.783553 0.000000 C14H23B2N4O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.7973999999999 AuxInfo=1/0/N:34,30,42,38,9,3,7,8,1,2,13,14,11,12,5,6;18,25,20,22,24,23/E:(1,3)(2,4)(5,6)(7,9)(8,10)(13,15)(14,16);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4;1.3,3.3,4.3,5.1/rA:45nC3C3C3HNNC3C3C3HNNBB4HHHC3HC3HC3OO1CHHHHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s14;s14;s13;;s18;s18;s20;s20;s22;s22;s23;s25;s25;s25;s18;s8;s30;s30;s30;s7;s34;s34;s34;s2;s38;s38;s38;s1;s42;s42;s42;/rC:1.6394,-.6093,1.6425;1.5343,1.5639,1.1457;2.3912,.5585,1.5984;3.4438,.6649,1.8446;.3713,-.2981,1.2615;.3241,1.02,.9424;-3.1307,-1.1945,.1184;-3.2088,.9624,-.4527;-3.9285,-.2334,-.4958;-4.9166,-.3839,-.9219;-1.9796,-.5831,.5085;-2.0326,.723,.1531;-.7401,-1.2069,.9803;-1.0158,1.7721,.6945;-1.434,2.2272,1.758;-.8456,2.6378,-.1449;-.7371,-2.3301,1.3894;-.0393,-1.5539,-1.579;-1.0978,-1.7408,-1.7709;.5076,-.3499,-1.8605;-.1036,.5014,-2.1663;1.9349,-.0438,-1.716;2.6797,-1.1252,-1.3983;2.4256,1.0539,-1.8584;4.0636,-.8978,-1.2384;4.252,-.1659,-.4392;4.5087,-1.8654,-.977;4.5128,-.516,-2.1673;.5892,-2.4087,-1.3236;-3.5898,2.3224,-.9257;-3.6201,3.0368,-.0891;-2.8597,2.7055,-1.6539;-4.5793,2.2925,-1.3987;-3.3538,-2.6509,.3233;-2.6024,-3.2491,-.2173;-3.2794,-2.9218,1.3879;-4.3499,-2.9324,-.0401;1.8153,2.9961,.8582;1.7353,3.1734,-.2247;1.104,3.6588,1.3718;2.8339,3.249,1.1774;2.0507,-2.0051,1.9446;1.4148,-2.4609,2.7183;1.978,-2.6271,1.0379;3.0913,-2.0206,2.2925; 0.4490811 0.2300876 0.2112332 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= 443 443 443 443 443 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -965.562499803483 -965.562499803 1 0.7709 9.553602546769e+02 -6.108124413250e+03 2.253954825857e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572456720 LenY= 1572258250 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7709 Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13579 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 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= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 5.51D-14 1.00D-09 XBig12= 3.18D+02 8.37D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 5.51D-14 1.00D-09 XBig12= 3.82D+01 9.67D-01. 135 vectors produced by pass 2 Test12= 5.51D-14 1.00D-09 XBig12= 8.86D-01 1.49D-01. 135 vectors produced by pass 3 Test12= 5.51D-14 1.00D-09 XBig12= 1.49D-02 1.92D-02. 135 vectors produced by pass 4 Test12= 5.51D-14 1.00D-09 XBig12= 2.19D-04 1.19D-03. 135 vectors produced by pass 5 Test12= 5.51D-14 1.00D-09 XBig12= 1.87D-06 1.07D-04. 135 vectors produced by pass 6 Test12= 5.51D-14 1.00D-09 XBig12= 1.63D-08 9.57D-06. 73 vectors produced by pass 7 Test12= 5.51D-14 1.00D-09 XBig12= 1.53D-10 8.07D-07. 10 vectors produced by pass 8 Test12= 5.51D-14 1.00D-09 XBig12= 1.28D-12 6.63D-08. 3 vectors produced by pass 9 Test12= 5.51D-14 1.00D-09 XBig12= 1.18D-14 7.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 1031 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.989 5.488 226.392 5.856 -3.615 190.484 286.560 15.610 266.944 13.671 -15.504 203.928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C H N N C C C H N N B B H H H C H C H C O O C H H H H C H H H C H H H C H H H C H H H 13 13 13 1 14 14 13 13 13 1 14 14 11 11 1 1 1 13 1 13 1 13 17 17 13 1 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.02824 0.01988 -0.01326 0.00026 -0.05233 0.00312 0.03107 0.01969 -0.01368 0.00024 -0.05576 0.00715 0.06801 -0.00117 0.00298 0.00127 -0.00650 -0.01110 0.00168 0.02635 -0.00246 -0.00806 0.00297 0.01377 -0.00074 0.00029 -0.00000 0.00035 0.00191 -0.00552 0.00263 0.00274 0.00007 -0.00749 0.00265 0.00233 0.00011 -0.00520 0.00320 0.00235 0.00010 -0.00649 0.00192 0.00222 0.00011 31.74819 22.34853 -14.90427 1.15875 -16.90695 1.00792 34.92845 22.14086 -15.38140 1.08879 -18.01793 2.30962 97.55597 -1.67208 13.31355 5.66018 -29.07362 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Gaussian 16 19-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 129 C1[X(C14H23B2N4O2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.7973999999999 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chk=51_COOMe_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 12 12 12 1 14 14 12 12 12 1 14 14 11 11 1 1 1 12 1 12 1 12 16 16 12 1 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 11.0093053 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 2 2 0 0 0 1 2 2 3 3 1 1 1 0 1 0 1 0 0 0 0 1 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 2.7500000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "51_COOMe_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1137 A 1004 A 1004 1513 1137 81 80 1933.2920150406 45 45 45 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 -0.0451821276 0.000000 2.231724 0.000000 1.389523 1.396417 0.000000 2.218155 2.223266 1.086283 0.000000 1.360250 2.198441 2.219759 3.272317 0.000000 2.207970 1.342340 2.217300 3.266984 1.357038 0.000000 5.041764 5.516042 5.979509 7.047094 3.791288 4.185526 0.000000 5.510439 5.041175 5.977407 7.044361 4.164579 3.798720 2.232651 0.000000 5.976251 5.980600 6.704578 7.786912 4.645453 4.660894 1.391944 1.396415 0.000000 7.043292 7.048613 7.787372 8.868472 5.721498 5.736788 2.220067 2.224721 1.086483 0.000000 3.792647 4.166965 4.647052 5.723335 2.484926 2.839958 1.360501 2.196212 2.220153 3.272818 0.000000 4.180566 3.796775 4.656814 5.732020 2.837196 2.503021 2.209942 1.344472 2.220406 3.270773 1.354627 0.000000 2.541186 3.588540 3.647378 4.664289 1.462891 2.468437 2.541284 3.585239 3.645929 4.662499 1.465686 2.465654 0.000000 3.690530 2.598108 3.727934 4.736783 2.555603 1.556356 3.688569 2.603952 3.731319 4.740982 2.551583 1.558095 3.005368 0.000000 4.183884 3.102534 4.176348 5.122626 3.143649 2.283205 4.156382 3.104273 4.166165 5.111558 3.123600 2.279645 3.588803 1.230036 0.000000 4.462490 2.912551 4.223672 5.123457 3.475367 2.273195 4.469679 2.913118 4.227489 5.129080 3.476702 2.272543 4.007399 1.217781 2.033616 0.000000 2.945040 4.514668 4.263091 5.163090 2.318188 3.542538 2.938403 4.510340 4.258543 5.157297 2.317723 3.539520 1.195393 4.169983 4.625009 5.200609 0.000000 3.753451 4.429514 4.523835 5.364335 3.132716 3.621403 3.545029 4.200716 4.247741 5.058541 3.010841 3.486769 2.676141 4.145409 5.232324 4.503014 3.146637 0.000000 4.519333 5.133789 5.367704 6.283799 3.665391 4.123844 2.828507 3.674385 3.451226 4.140634 2.704374 3.262775 2.825319 4.292467 5.320818 4.677587 3.235026 1.091940 0.000000 3.690466 3.708675 4.041958 4.835251 3.125405 3.125203 4.226859 4.185135 4.642732 5.504863 3.442795 3.414411 3.218911 3.654001 4.848165 3.701510 4.004071 1.351920 2.125969 0.000000 4.333480 3.844647 4.516700 5.357141 3.551705 3.180591 4.154440 3.576469 4.238003 5.049462 3.442447 3.024872 3.636598 3.260540 4.488710 3.033352 4.589366 2.138481 2.484368 1.091698 0.000000 3.418601 3.306748 3.399489 3.931611 3.372708 3.285394 5.509011 5.391241 5.992025 6.905700 4.534622 4.452240 3.972212 4.220736 5.345589 4.170213 4.691558 2.489221 3.475625 1.466899 2.157641 0.000000 3.254901 3.874863 3.449340 3.782139 3.617593 3.953432 6.005427 6.318683 6.728880 7.647176 5.063456 5.294134 4.166391 5.141044 6.174328 5.306479 4.571368 2.758438 3.845422 2.352180 3.313965 1.350969 0.000000 3.954796 3.174704 3.492266 3.860094 3.972622 3.501707 6.311544 5.807788 6.624869 7.540029 5.261952 4.902157 4.815706 4.344668 5.417636 4.018151 5.657101 3.599185 4.498064 2.376913 2.607125 1.210823 2.241613 0.000000 3.776180 4.259246 3.600743 3.511585 4.499181 4.734820 7.327144 7.547544 8.054026 9.000463 6.298544 6.459663 5.300349 6.055173 6.997684 6.147928 5.657219 4.168944 5.256880 3.651412 4.492743 2.342881 1.411597 2.622362 0.000000 3.369801 3.590248 2.852932 2.561081 4.239108 4.329467 7.474852 7.545643 8.181028 9.183892 6.317097 6.374762 5.293355 5.726362 6.548671 5.825241 5.737515 4.651969 5.733651 4.009385 4.732875 2.648504 2.076628 2.614961 1.099971 0.000000 4.083171 5.011258 4.122115 3.936732 4.958394 5.433346 7.746622 8.235940 8.607072 9.541161 6.778600 7.124992 5.640412 6.822423 7.716534 7.045567 5.773611 4.598204 5.663838 4.368798 5.318807 3.238678 2.017610 3.693048 1.096653 1.800934 0.000000 4.772793 4.916608 4.453808 4.316589 5.381104 5.438305 8.006701 8.046591 8.609833 9.512152 7.022520 7.054164 6.162571 6.632528 7.635232 6.538263 6.595671 4.705760 5.756381 4.020363 4.727153 2.659352 2.079151 2.629891 1.100198 1.782444 1.799399 0.000000 3.624754 4.772050 4.537594 5.256786 3.344402 4.118455 4.170269 5.152437 5.082028 5.880034 3.645327 4.343042 2.918809 4.912029 5.922950 5.377333 3.020926 1.091319 1.868766 2.129209 3.107872 2.749120 2.454194 3.955791 3.789693 4.385062 3.972140 4.437188 0.000000 6.521876 5.578742 6.727122 7.739089 5.228804 4.528113 3.697265 1.489445 2.613774 3.014051 3.618222 2.479246 4.920338 3.090805 3.443628 2.870478 5.928178 5.297000 4.840816 4.980292 4.124137 6.061774 7.170418 6.218002 8.309147 8.241494 9.117316 8.674619 6.324989 0.000000 6.629880 5.501161 6.717562 7.698373 5.373699 4.548385 4.264567 2.145748 3.309761 3.751674 4.018951 2.816474 5.239018 2.999332 2.974311 2.803634 6.269075 6.009669 5.658201 5.625422 4.807161 6.557040 7.663101 6.604000 8.708727 8.505927 9.534020 9.115097 6.992542 1.100479 0.000000 6.488153 5.333697 6.539015 7.492534 5.287726 4.440457 4.292439 2.145512 3.334835 3.783028 4.033076 2.807090 5.170979 3.128269 3.728582 2.517590 6.254980 5.109063 4.784061 4.551558 3.566032 5.527222 6.739724 5.541087 7.815922 7.765118 8.697378 8.061910 6.177308 1.100056 1.771031 0.000000 7.506122 6.661922 7.783120 8.805612 6.188358 5.580561 4.069367 2.131317 2.760294 2.739421 4.320311 3.370036 5.713623 4.165420 4.456687 3.953701 6.626072 5.953042 5.341006 5.750791 4.881475 6.927700 8.023267 7.128365 9.214312 9.217190 10.002868 9.546905 6.987149 1.097174 1.785746 1.786814 0.000000 5.553432 6.506499 6.703034 7.714683 4.504643 5.233132 1.487528 3.698557 2.616379 3.021935 2.489643 3.627328 3.057497 5.016651 5.435061 5.872044 2.843667 3.976009 3.209944 4.997381 5.167119 6.239071 6.457110 7.203269 7.780133 8.037728 8.007918 8.523146 4.279993 5.133170 5.708804 5.731046 5.376313 0.000000 5.331133 6.491207 6.536887 7.491879 4.442775 5.304258 2.147805 4.261482 3.306138 3.749828 2.832368 4.029824 3.012200 5.344291 5.937794 6.143940 2.627846 3.361262 2.636810 4.558245 4.910115 5.753906 5.814314 6.818399 7.141962 7.519242 7.284232 7.867568 3.480907 5.702506 6.369027 6.130894 6.001131 1.102150 0.000000 5.441259 6.584236 6.656734 7.633775 4.497456 5.359253 2.148779 4.298847 3.346210 3.802169 2.816418 4.045213 3.091141 5.257133 5.482253 6.259587 2.610213 4.601347 4.016513 5.613188 5.868266 6.716092 6.819146 7.674097 8.056912 8.225284 8.207498 8.896361 4.752009 5.740290 6.148366 6.410599 6.053471 1.101015 1.772596 0.000000 6.640792 7.499814 7.766164 8.788341 5.560858 6.199454 2.128815 4.079501 2.769449 2.755658 3.382073 4.332335 4.129108 5.812775 6.193361 6.581710 3.931729 4.780197 3.871919 5.794662 5.860281 7.116963 7.384125 8.068738 8.738584 9.044660 8.971677 9.429258 5.129938 5.382874 6.013831 6.050758 5.403580 1.097072 1.784744 1.784750 0.000000 3.693927 1.487577 2.611830 3.009969 3.619358 2.477046 6.524702 5.576326 6.727159 7.740238 5.228261 4.524463 4.920400 3.088720 3.458110 2.866156 5.930084 5.484679 6.151162 4.505292 4.365056 3.985238 4.777440 3.394744 4.961196 4.197546 5.852933 5.363310 5.956175 5.731564 5.517524 5.315108 6.817571 7.674270 7.725038 7.826776 8.600250 0.000000 4.219558 2.123429 3.254513 3.673424 4.015082 2.826799 6.547895 5.420733 6.615075 7.575509 5.333864 4.510510 5.173691 3.221373 3.856223 2.637097 6.245597 5.227887 5.879387 4.074017 3.780428 3.551728 4.554944 2.763673 4.798335 4.187056 5.800679 5.010017 5.803616 5.438018 5.358900 4.834812 6.482921 7.753856 7.750199 8.056043 8.622385 1.100194 0.000000 4.310026 2.150552 3.364524 3.829085 4.025641 2.784869 6.561862 5.403580 6.630466 7.605996 5.314837 4.465686 5.218105 2.917495 2.939309 2.672735 6.265513 6.098030 6.624195 5.183966 4.893463 4.892281 5.748261 4.355011 6.027884 5.274310 6.901140 6.447808 6.659200 5.394037 4.983829 5.076831 6.468533 7.796336 7.998863 7.906842 8.670762 1.099508 1.784077 0.000000 4.065693 2.128285 2.759057 2.737738 4.319007 3.364954 7.512865 6.663283 7.788282 8.813340 6.188930 5.577908 5.715559 4.151469 4.426691 3.957347 6.627529 6.238672 7.003548 5.252973 5.230625 4.474756 5.078595 3.768482 4.954315 4.035689 5.796937 5.308662 6.580613 6.822388 6.580546 6.381879 7.906097 8.592218 8.586339 8.688840 9.555092 1.096994 1.782835 1.788354 0.000000 1.486174 3.693591 2.609153 3.013203 2.490222 3.624560 5.553315 6.497349 6.696716 7.706400 4.508693 5.227400 3.058691 5.023316 5.485473 5.857601 2.861128 4.121646 4.877388 4.427217 5.274833 4.154598 3.513503 4.894997 3.925498 3.729708 3.820614 5.018699 3.602869 7.666893 7.855910 7.697499 8.579317 5.679321 5.279551 5.436960 6.765152 5.123274 5.623408 5.770940 5.367306 0.000000 2.153230 4.322795 3.365170 3.827660 2.808761 4.057184 5.387440 6.568980 6.621402 7.592823 4.464452 5.348086 3.039164 5.284126 5.569210 6.269317 2.532532 4.626481 5.194748 5.123015 5.911077 5.077074 4.508930 5.858511 5.011541 4.825645 4.856195 6.103290 4.125756 7.823320 7.965961 8.004957 8.687574 5.339597 5.037578 4.900767 6.408015 5.779256 6.364755 6.273764 6.082103 1.100385 0.000000 2.133469 4.215789 3.260785 3.692739 2.838313 4.005817 5.384884 6.481481 6.555120 7.510572 4.485686 5.300127 3.067313 5.332359 5.977013 6.090277 2.753889 3.474181 4.258691 3.968493 4.938440 3.776202 2.946692 4.705194 3.538608 3.661987 3.323302 4.599490 2.748390 7.704152 8.042967 7.686767 8.552107 5.379576 4.789928 5.277306 6.426376 5.628448 5.941340 6.355126 5.939793 1.101949 1.780076 0.000000 2.126476 4.072745 2.761011 2.745230 3.380561 4.327281 6.642404 7.491606 7.761799 8.782715 5.564406 6.193375 4.130716 5.814260 6.229504 6.568095 3.945610 5.000664 5.842795 5.168557 6.037262 4.616609 3.820035 5.208173 3.830565 3.499844 3.566907 4.916750 4.414456 8.593825 8.734483 8.562895 9.542780 6.768578 6.342449 6.497357 7.851326 5.371419 5.928932 6.086984 5.392420 1.097233 1.784910 1.783553 0.000000 C14H23B2N4O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.7973999999999 AuxInfo=1/0/N:34,30,42,38,9,3,7,8,1,2,13,14,11,12,5,6;18,25,20,22,24,23/E:(1,3)(2,4)(5,6)(7,9)(8,10)(13,15)(14,16);/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.4;1.3,3.3,4.3,5.1/rA:45nC3C3C3HNNC3C3C3HNNBB4HHHC3HC3HC3OO1CHHHHCHHHCHHHCHHHCHHH/rB:;s1s2;s3;s1;s2s5;;;s7s8;s9;s7;s8s11;s5s11;s6s12;s14;s14;s13;;s18;s18;s20;s20;s22;s22;s23;s25;s25;s25;s18;s8;s30;s30;s30;s7;s34;s34;s34;s2;s38;s38;s38;s1;s42;s42;s42;/rC:1.6394,-.6093,1.6425;1.5343,1.5639,1.1457;2.3912,.5585,1.5984;3.4438,.6649,1.8446;.3713,-.2981,1.2615;.3241,1.02,.9424;-3.1307,-1.1945,.1184;-3.2088,.9624,-.4527;-3.9285,-.2334,-.4958;-4.9166,-.3839,-.9219;-1.9796,-.5831,.5085;-2.0326,.723,.1531;-.7401,-1.2069,.9803;-1.0158,1.7721,.6945;-1.434,2.2272,1.758;-.8456,2.6378,-.1449;-.7371,-2.3301,1.3894;-.0393,-1.5539,-1.579;-1.0978,-1.7408,-1.7709;.5076,-.3499,-1.8605;-.1036,.5014,-2.1663;1.9349,-.0438,-1.716;2.6797,-1.1252,-1.3983;2.4256,1.0539,-1.8584;4.0636,-.8978,-1.2384;4.252,-.1659,-.4392;4.5087,-1.8654,-.977;4.5128,-.516,-2.1673;.5892,-2.4087,-1.3236;-3.5898,2.3224,-.9257;-3.6201,3.0368,-.0891;-2.8597,2.7055,-1.6539;-4.5793,2.2925,-1.3987;-3.3538,-2.6509,.3233;-2.6024,-3.2491,-.2173;-3.2794,-2.9218,1.3879;-4.3499,-2.9324,-.0401;1.8153,2.9961,.8582;1.7353,3.1734,-.2247;1.104,3.6588,1.3718;2.8339,3.249,1.1774;2.0507,-2.0051,1.9446;1.4148,-2.4609,2.7183;1.978,-2.6271,1.0379;3.0913,-2.0206,2.2925; 0.4490811 0.2300876 0.2112332 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= 1125 1125 1125 1125 1125 MxSgAt= 45 MxSgA2= 45. 1 open 1 1 1 -966.110996724882 -966.232414565626 -0.121417840744 -966.607097441259 -0.374682875633 -966.608284460635 -0.001187019376 -966.608383023925 -0.000098563290 -966.608418918137 -0.000035894212 -966.608420831504 -0.000001913367 -966.608421596657 -0.000000765153 -966.608421936328 -0.000000339670 -966.608422187195 -0.000000250867 -966.608422268702 -0.000000081508 -966.608422282004 -0.000000013302 -966.608422285217 -0.000000003213 -966.608422285785 -0.000000000568 -966.608422285979 -0.000000000195 -966.608422285991 -0.000000000011 -966.608422286013 -0.000000000022 -966.608422286 17 0.7706 9.614240641422e+02 -6.116184222326e+03 2.254904902985e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570254016 LenY= 1568960110 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7706 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 C C C H N N C C C H N N B B H H H C H C H C O O C H H H H C H H H C H H H C H H H C H H H 13 13 13 1 14 14 13 13 13 1 14 14 11 11 1 1 1 13 1 13 1 13 17 17 13 1 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 13 1 1 1 0.00978 0.00596 -0.00796 0.00023 -0.03114 0.00143 0.01091 0.00570 -0.00847 0.00022 -0.03278 0.00230 0.02647 -0.00045 0.00290 0.00120 -0.00692 -0.00504 0.00162 0.00768 -0.00242 -0.00732 0.00072 0.00485 -0.00055 0.00030 -0.00001 0.00037 0.00196 -0.00397 0.00284 0.00291 0.00007 -0.00518 0.00272 0.00241 0.00012 -0.00375 0.00339 0.00253 0.00010 -0.00445 0.00197 0.00226 0.00011 10.99432 6.70218 -8.95124 1.04614 -10.06197 0.46150 12.26003 6.40421 -9.52245 0.96393 -10.59212 0.74173 37.96314 -0.64263 12.98066 5.37461 -30.93803 -5.66397 7.24090 8.63318 -10.81428 -8.23111 -0.43774 -2.94235 -0.62322 1.36240 -0.03462 1.63549 8.76131 -4.46386 12.70730 13.00076 0.30449 -5.82563 12.14697 10.76153 0.51505 -4.21912 15.13756 11.28852 0.46115 -4.99817 8.79208 10.09144 0.47995 3.92305 2.39151 -3.19402 0.37329 -3.59036 0.16467 4.37468 2.28518 -3.39785 0.34395 -3.77953 0.26467 13.54619 -0.22930 4.63182 1.91779 -11.03946 -2.02105 2.58373 3.08053 -3.85880 -2.93706 -0.15620 -1.04990 -0.22238 0.48614 -0.01235 0.58358 3.12625 -1.59282 4.53428 4.63900 0.10865 -2.07873 4.33434 3.83998 0.18378 -1.50549 5.40146 4.02802 0.16455 -1.78347 3.13723 3.60087 0.17126 3.66731 2.23561 -2.98581 0.34896 -3.35631 0.15394 4.08950 2.13621 -3.17635 0.32153 -3.53315 0.24741 12.66314 -0.21436 4.32988 1.79278 -10.31982 -1.88930 2.41530 2.87972 -3.60726 -2.74560 -0.14602 -0.98146 -0.20788 0.45445 -0.01155 0.54554 2.92246 -1.48898 4.23870 4.33659 0.10157 -1.94322 4.05179 3.58966 0.17180 -1.40735 5.04935 3.76544 0.15382 -1.66721 2.93272 3.36614 0.16010 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 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0.8913 0.7366 0.6536 0.1738 -0.5454 0.726 -0.4188 -0.0245 0.0115 0.013 -3.288 1.539 1.749 -1.173 0.549 0.624 -1.097 0.513 0.583 9 C 13 -0.3377 0.1871 0.9225 -0.3684 0.8756 -0.3125 0.8662 0.4454 0.2268 -0.0022 2.0E-4 0.002 -1.154 0.094 1.06 -0.412 0.034 0.378 -0.385 0.031 0.353 10 H 1 -0.3772 0.1871 0.9071 0.9137 0.2354 0.3313 -0.1515 0.9537 -0.2597 -0.1539 0.0745 0.0795 -5.937 2.872 3.065 -2.119 1.025 1.094 -1.981 0.958 1.022 11 N 14 0.8129 0.5643 0.1442 -0.4488 0.7648 -0.4623 -0.3711 0.3111 0.8749 -0.0339 -0.0271 0.061 -1.307 -1.045 2.352 -0.466 -0.373 0.839 -0.436 -0.349 0.785 12 N 14 0.9478 0.0485 0.3152 0.0175 0.979 -0.2032 -0.3184 0.1981 0.927 -0.1367 -0.1333 0.27 -23.407 -22.823 46.23 -8.352 -8.144 16.496 -7.808 -7.613 15.421 13 B 11 -0.232 -0.1273 0.9644 0.9708 0.0326 0.2378 -0.0617 0.9913 0.116 -0.0026 2.0E-4 0.0025 -0.448 0.026 0.422 -0.16 0.009 0.151 -0.15 0.009 0.141 14 B 11 -0.2191 -0.409 0.8858 0.9544 0.0988 0.2817 -0.2027 0.9072 0.3687 -0.0016 -3.0E-4 0.0019 -0.839 -0.167 1.005 -0.299 -0.06 0.359 -0.28 -0.056 0.335 15 H 1 -0.1513 0.0734 0.9858 0.981 0.1339 0.1406 -0.1217 0.9883 -0.0923 -0.0018 0.0 0.0017 -0.942 0.017 0.925 -0.336 0.006 0.33 -0.314 0.006 0.309 16 H 1 0.9467 0.1148 0.3011 -0.315 0.5263 0.7898 0.0678 0.8425 -0.5344 -0.0239 0.0055 0.0185 -12.767 2.912 9.855 -4.555 1.039 3.516 -4.258 0.971 3.287 17 H 1 0.0023 -0.1185 0.993 0.9997 -0.0251 -0.0053 0.0256 0.9926 0.1184 -0.0289 0.0085 0.0204 -3.879 1.135 2.744 -1.384 0.405 0.979 -1.294 0.379 0.915 18 C 13 0.1041 0.9811 -0.1633 0.9916 -0.0896 0.0937 -0.0772 0.1717 0.9821 -0.0041 -0.0022 0.0064 -2.195 -1.194 3.389 -0.783 -0.426 1.209 -0.732 -0.398 1.13 19 H 1 0.0247 0.9743 -0.2237 0.9899 0.0074 0.1413 -0.1394 0.2249 0.9644 -0.0968 -0.0948 0.1916 -12.991 -12.726 25.718 -4.636 -4.541 9.177 -4.333 -4.245 8.578 20 C 13 0.7362 0.6747 0.0536 -0.297 0.2508 0.9214 -0.6082 0.6942 -0.385 -0.0131 0.0015 0.0116 -6.982 0.816 6.166 -2.491 0.291 2.2 -2.329 0.272 2.057 21 H 1 -0.3851 0.8977 -0.2139 0.9117 0.4061 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2024-12-19T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-966.6084223 S2=0.770583 S2-1=0. S2A=0.750365 RMSD=5.305e-09 Dipole=-0.368803,-0.9480737,0.6436331 Quadrupole=9.4184495,-1.6312856,-7.7871639,2.2775796,9.6393052,-1.2508769 PG=C01 [X(C14H23B2N4O2)] 0 1.5446516981 -0.0561997559 1.7975357329 0 1.229887643 1.9445579498 0.86026129 0 2.1613106227 1.1636881138 1.5477742084 0 3.1758012709 1.4469001307 1.8135019293 0 0.2787657034 0.0129491123 1.304555168 0 0.1054590337 1.2250395233 0.7194441301 0 -3.0128167375 -1.5210367209 0.2154108692 0 -3.2938574054 0.4525529344 -0.789921175 0 -3.8696434464 -0.8079860862 -0.6182038849 0 -4.8027536076 -1.1617893708 -1.0478245853 0 -1.9675786934 -0.7060287407 0.5223366664 0 -2.1427468246 0.4863974956 -0.0960888353 0 -0.7010896614 -1.0645632513 1.1670794824 0 -1.2903132252 1.7402942641 0.2627418232 0 -1.8293176483 2.3422052204 1.1901926412 0 -1.1613098949 2.4361594701 -0.7282783171 0 -0.5998164614 -2.0747431185 1.7981455095 0 0.2089112654 -1.8235932747 -1.2324005619 0 -0.8061161315 -2.1750244644 -1.4287383983 0 0.6347150748 -0.6412397702 -1.7308183301 0 -0.0459498173 0.0495797433 -2.2320853666 0 2.0050917773 -0.1375220924 -1.5889397435 0 2.8432969587 -1.033012994 -1.0227008892 0 2.3776771463 0.9623006222 -1.9319597679 0 4.1785226937 -0.6081822092 -0.8515340964 0 4.227792688 0.2856282625 -0.2123061534 0 4.7106972821 -1.4415033271 -0.3771777143 0 4.6446856159 -0.3658761649 -1.8181860091 0 0.910575907 -2.5257387957 -0.7789287911 0 -3.7921510645 1.6332076891 -1.5490013601 0 -3.9603446999 2.4902030296 -0.87943172 0 -3.0614533529 1.951601621 -2.3071764496 0 -4.7370484917 1.3871222994 -2.0494026069 0 -3.0840342274 -2.9237678803 0.7053224961 0 -2.234624681 -3.5194341041 0.3332752138 0 -3.0530638315 -2.9662270026 1.8050826261 0 -4.01466496 -3.3935251894 0.363531023 0 1.36684718 3.3146215182 0.2971865524 0 1.34214753 3.2617645529 -0.8014595049 0 0.5517265593 3.9725081716 0.6313734903 0 2.3260249703 3.7505811998 0.6026570595 0 2.0887859774 -1.3018858918 2.3982823194 0 1.4564452499 -1.670209515 3.220066453 0 2.1492464623 -2.0958661761 1.6365534209 0 3.0979795535 -1.118411028 2.7878781558