Gaussian 16 GINC-BERON215 GRUFOR coments ES64L-G16RevC.02 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 39 39 71 72 366 (5D, 7F) def2SVP 111 111 C1[X(C12H20BN2O4)] C1[X(C12H20BN2O4)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 246.9504 0 2 AuxInfo=1/0/N:32,35,28,29,3,4,1,27,2,5;19,20,11,13,14,15,17,16,18;10/E:(1,2)(3,4)(5,6)(9,10);(1,2)(4,5)(6,7)(8,9);/CRV:5.3,6.3,7.3;3.3,4.3,5.3,6.1,7.1;/rA:39nC3NC3C3NHHHHH0C3HC3C3O1OO1OCCHHHHHHBCCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s11;s11;s11;s13;s13;s14;s14;s16;s18;s19;s19;s19;s20;s20;s20;s1;s27;s27;s28;s28;s28;s29;s29;s29s32;s32;s32;s35;s35;/rC:-2.2878,-.3907,.1157;-2.2891,.8174,-.4646;-3.5716,1.236,-.7486;-4.4045,.2469,-.3314;-3.5879,-.7347,.1939;-1.4229,1.3631,-.619;-3.7842,2.1926,-1.2149;-5.486,.1631,-.3617;-3.8875,-1.6108,.603;.1107,-.2323,.4988;1.3879,.3257,-.7176;.762,-.0707,-1.5155;2.475,-.5255,-.2171;1.1147,1.6986,-.3091;3.2378,-.2747,.6816;2.4954,-1.6786,-.9047;.0727,2.2751,-.5977;2.07,2.2854,.389;3.4262,-2.6484,-.4644;1.8115,3.6003,.8504;3.3091,-3.5109,-1.1298;4.4549,-2.262,-.5177;3.2185,-2.9426,.5751;.8832,3.6325,1.4382;2.6679,3.8733,1.4758;1.7177,4.2994,.0064;-1.0333,-1.3036,.5886;-.8982,-1.8471,2.0915;-1.2859,-2.5661,-.3678;-1.4464,-1.2837,2.867;.1656,-1.8365,2.4016;-1.3838,-3.3053,1.9664;-2.3516,-2.6027,-.6696;-.7035,-2.5941,-1.3055;-.9717,-3.7579,.5589;-2.4855,-3.3314,2.0431;-.9967,-3.972,2.7546;-1.4627,-4.6976,.2566;.1158,-3.9518,.5488; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=81_2COOME_TS.log chk=81_2COOME_TS.chk Mem=24000MB 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 12 14 12 12 14 1 1 1 1 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 11 12 12 1 1 12 1 1 12 1 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 3 0 0 1 1 0 1 1 0 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/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 1 1 1 2 2 3 3 4 4 5 6 10 10 11 11 11 13 13 14 14 16 18 19 19 19 20 20 20 27 27 28 28 28 29 29 29 32 32 32 35 35 2 5 27 3 6 4 7 5 8 9 17 11 27 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 35 36 37 38 39 1.3402 1.3471 1.622 1.3787 1.0354 1.3587 1.0853 1.3807 1.0852 1.0123 1.7519 1.8499 1.5699 1.0888 1.4687 1.4582 1.2051 1.3427 1.2253 1.3208 1.4145 1.4173 1.0957 1.1001 1.1001 1.0993 1.095 1.0999 1.6039 1.6038 1.1043 1.1081 1.542 1.1081 1.1043 1.542 1.5348 1.1046 1.1025 1.1025 1.1046 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 10 10 10 12 12 13 11 11 15 11 11 17 13 6 14 16 16 16 21 21 22 18 18 18 24 24 25 1 1 1 10 10 28 27 27 27 30 30 31 27 27 27 33 33 34 28 28 28 35 35 36 29 29 29 32 32 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 11 11 11 11 11 11 13 13 13 14 14 14 16 17 18 19 19 19 19 19 19 20 20 20 20 20 20 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 5 27 27 3 6 6 4 7 7 5 8 8 4 9 9 27 12 13 14 13 14 14 15 16 16 17 18 18 19 14 20 21 22 23 22 23 23 24 25 26 25 26 26 10 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 35 36 37 36 37 37 32 38 39 38 39 39 104.7391 129.373 125.8548 111.3331 122.606 125.9824 106.6164 122.5748 130.8082 105.7716 131.1882 123.04 111.5396 122.0129 126.4451 138.2911 88.578 96.4414 88.3045 117.6649 116.1217 126.0799 127.0157 109.5371 123.4377 122.4363 115.5205 122.0422 116.061 118.9385 116.8933 106.2782 111.0657 110.6879 110.303 110.0689 108.4373 110.8096 105.9354 110.8202 110.3488 108.6445 110.2757 99.369 121.9467 98.4758 102.9109 128.1583 107.777 116.3184 109.8656 102.585 105.9732 112.5288 109.5176 109.8678 116.3167 102.587 105.9697 109.5154 112.5321 105.5837 109.3115 113.7787 108.9342 112.5226 106.6401 105.5759 113.7799 109.3148 112.528 108.9328 106.6395 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 2 2 6 6 17 17 10 10 -1 -2 174.9273 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 187.9097 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 5 5 27 27 2 2 27 27 2 2 2 5 5 5 1 1 6 6 1 3 2 2 7 7 3 3 8 8 27 27 27 11 11 11 10 10 12 12 14 14 10 10 12 12 13 13 11 15 11 18 11 17 13 13 13 14 14 14 1 1 1 10 10 10 29 29 29 1 1 1 10 10 10 28 28 28 27 27 27 30 30 30 31 31 31 27 27 27 33 33 33 34 34 34 28 28 28 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 14 14 14 14 16 16 16 18 18 18 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 2 2 2 2 5 5 5 5 27 27 27 27 27 27 3 3 3 3 17 17 4 4 4 4 5 5 5 5 11 11 11 27 27 27 13 13 13 13 13 13 14 14 14 14 14 14 16 16 17 17 18 18 19 19 19 20 20 20 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 3 6 3 6 4 9 4 9 10 28 29 10 28 29 4 7 4 7 14 14 5 8 5 8 1 9 1 9 12 13 14 1 28 29 15 16 15 16 15 16 17 18 17 18 17 18 19 19 6 6 20 20 21 22 23 24 25 26 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 35 36 37 35 36 37 35 36 37 32 38 39 32 38 39 32 38 39 29 38 39 29 38 39 29 38 39 0.1078 177.063 178.0777 -4.9671 -0.0274 -179.5014 -178.0912 2.4349 13.2281 124.9292 -117.896 -169.1945 -57.4934 59.6814 -0.1485 179.6077 -176.9787 2.7775 11.1513 -179.4043 0.1224 179.9495 -179.6061 0.2209 -0.0617 179.3839 -179.9064 -0.4609 24.159 -93.5247 140.3486 -94.4523 139.5314 14.188 -85.7985 93.1038 -177.5743 1.328 6.805 -174.2927 -71.0137 109.3314 16.5697 -163.0853 -167.7502 12.5949 -175.209 3.7407 36.5774 -143.79 -177.3636 2.98 -179.8813 -59.8919 60.6209 55.1896 174.8847 -65.5022 -22.8389 -143.1805 100.4189 87.0239 -33.3177 -149.7183 -135.3178 104.3406 -12.06 -23.2561 97.0815 -139.6562 -132.3072 -11.9697 111.2927 104.3028 -135.3597 -12.0973 32.2205 -84.8239 156.0995 157.9819 40.9374 -78.1391 -84.4297 158.5259 39.4494 32.2422 156.1231 -84.798 -84.4106 39.4704 158.5492 158.0047 -78.1144 40.9645 -41.9504 -166.617 75.3479 75.3488 -49.3178 -167.3528 -166.6176 68.7158 -49.3193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 385 A 366 A 615 385 1482.6918561048 39 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 55 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00086 0.00036 0.00108 0.00201 0.00244 0.00275 0.00346 0.00424 0.00467 0.00823 0.00868 0.01013 0.01163 0.01253 0.01342 0.01521 0.01663 0.01802 0.01956 0.02104 0.02228 0.02483 0.02824 0.03084 0.03356 0.03749 0.03849 0.03911 0.03928 0.03969 0.04244 0.04470 0.04586 0.04895 0.05121 0.05478 0.05535 0.05661 0.06000 0.06172 0.06504 0.06674 0.07219 0.08012 0.08188 0.08200 0.08272 0.08428 0.08453 0.09119 0.09419 0.09991 0.10489 0.10966 0.11425 0.12402 0.13323 0.13448 0.15482 0.16319 0.17297 0.18787 0.18954 0.18988 0.19070 0.19164 0.20621 0.21966 0.22421 0.23289 0.23841 0.25336 0.25677 0.26116 0.26302 0.26469 0.27253 0.28135 0.29232 0.32519 0.32849 0.32890 0.33201 0.33407 0.33603 0.33692 0.33881 0.34418 0.34422 0.34453 0.34672 0.35513 0.35709 0.35753 0.37058 0.37562 0.38386 0.38532 0.39340 0.40210 0.40513 0.41997 0.42716 0.46267 0.46931 0.48389 0.49457 0.52657 0.59757 0.83300 0.92267 5.256578170e-11 0.00000000e+00 Linear search 1 2 0.00023843 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.53307 2.54720 3.03627 2.60415 1.96429 2.56782 2.05083 2.60867 2.05064 1.91296 3.26591 3.64745 2.39989 2.05797 2.77289 2.75156 2.27685 2.54462 2.31840 2.49727 2.67362 2.67794 2.07073 2.07852 2.07899 2.07759 2.06945 2.07794 3.12242 3.09863 2.08666 2.08399 2.91319 2.09684 2.08118 2.89950 2.89345 2.09125 2.08428 2.08562 2.08897 1.83013 2.25004 2.20292 1.94125 2.13591 2.20596 1.86205 2.13903 2.28211 1.84684 2.28987 2.14648 1.94451 2.13332 2.20534 2.59911 1.56267 1.65086 1.64289 2.04874 2.02324 2.19820 2.21984 1.91397 2.14880 2.13719 2.01700 2.12900 2.02313 2.05494 2.04182 1.85512 1.93839 1.93279 1.92465 1.91958 1.89345 1.93257 1.84944 1.93567 1.92425 1.89644 1.92553 1.82548 1.99660 1.98575 1.92418 1.91955 1.81390 2.01558 1.91833 1.81752 1.84497 1.95289 1.91475 1.94744 2.00440 1.78979 1.85448 1.89612 1.97129 1.84557 1.91715 1.98303 1.89175 1.97022 1.85500 1.82689 1.99150 1.90922 1.96836 1.90184 1.86485 3.02057 3.19252 0.00239 3.13254 -3.12453 0.00563 -0.00248 3.13416 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-0.00010 0.00007 0.00006 0.00005 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 2.53307 2.54720 3.03628 2.60415 1.96429 2.56782 2.05083 2.60867 2.05064 1.91296 3.26592 3.64758 2.39986 2.05797 2.77289 2.75156 2.27685 2.54462 2.31839 2.49727 2.67362 2.67794 2.07073 2.07852 2.07899 2.07759 2.06945 2.07794 3.12243 3.09863 2.08667 2.08399 2.91319 2.09683 2.08118 2.89950 2.89345 2.09125 2.08428 2.08562 2.08897 1.83012 2.25004 2.20292 1.94125 2.13592 2.20596 1.86205 2.13903 2.28211 1.84684 2.28987 2.14648 1.94451 2.13332 2.20533 2.59906 1.56262 1.65081 1.64292 2.04874 2.02325 2.19820 2.21984 1.91397 2.14881 2.13719 2.01699 2.12900 2.02314 2.05495 2.04182 1.85512 1.93839 1.93279 1.92465 1.91958 1.89345 1.93257 1.84944 1.93567 1.92425 1.89644 1.92553 1.82547 1.99660 1.98577 1.92418 1.91954 1.81388 2.01558 1.91833 1.81753 1.84496 1.95288 1.91476 1.94746 2.00439 1.78978 1.85449 1.89613 1.97128 1.84558 1.91714 1.98303 1.89174 1.97022 1.85500 1.82688 1.99150 1.90922 1.96835 1.90185 1.86485 3.02061 3.19258 0.00238 3.13253 -3.12453 0.00561 -0.00248 3.13417 3.12496 -0.02157 -0.12216 1.98468 -2.21718 3.03701 -1.13933 0.94199 -0.00143 3.14101 -3.13101 0.01143 0.33889 -2.85520 -0.00014 -3.13967 3.14051 0.00097 0.00166 -3.13475 3.14141 0.00500 0.26292 -1.78676 2.28680 -1.20990 2.91898 0.92890 -1.50305 1.60297 -3.10616 -0.00014 0.21572 -2.96144 -1.21358 1.92577 0.38323 -2.76061 -2.93633 0.20301 -3.03928 0.06847 0.52333 -2.61587 -3.08887 0.05049 -3.14034 -1.04664 1.05836 1.02210 3.10867 -1.08471 -0.02294 -2.10771 2.12544 2.02828 -0.05650 -2.10653 -2.19852 1.99989 -0.05015 -0.55107 1.56053 -2.57765 -2.59213 -0.48053 1.66448 1.63146 -2.54012 -0.39512 0.48606 -1.55172 2.65640 2.67484 0.63706 -1.43800 -1.56644 2.67896 0.60390 0.70996 2.86984 -1.32577 -1.35325 0.80662 2.89420 2.87709 -1.24621 0.84137 -0.77454 -2.94920 1.26626 1.28034 -0.89432 -2.96205 -2.95286 1.15566 -0.91206 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000906 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.345614e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 6 10 10 11 11 11 13 13 14 14 16 18 19 19 19 20 20 20 27 27 28 28 28 29 29 29 32 32 32 35 35 2 5 27 3 6 4 7 5 8 9 17 11 27 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 35 36 37 38 39 1.3404 1.3479 1.6067 1.3781 1.0395 1.3588 1.0853 1.3805 1.0852 1.0123 1.7282 1.9301 1.27 1.089 1.4674 1.4561 1.2049 1.3466 1.2268 1.3215 1.4148 1.4171 1.0958 1.0999 1.1002 1.0994 1.0951 1.0996 1.6523 1.6397 1.1042 1.1028 1.5416 1.1096 1.1013 1.5344 1.5311 1.1066 1.103 1.1037 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 10 10 10 12 12 13 11 11 15 11 11 17 13 6 14 16 16 16 21 21 22 18 18 18 24 24 25 1 1 1 10 10 28 27 27 27 30 30 31 27 27 27 33 33 34 28 28 28 35 35 36 29 29 29 32 32 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 11 11 11 11 11 11 13 13 13 14 14 14 16 17 18 19 19 19 19 19 19 20 20 20 20 20 20 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 5 27 27 3 6 6 4 7 7 5 8 8 4 9 9 27 12 13 14 13 14 14 15 16 16 17 18 18 19 14 20 21 22 23 22 23 23 24 25 26 25 26 26 10 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 35 36 37 36 37 37 32 38 39 38 39 39 104.8585 128.9176 126.2181 111.2253 122.3787 126.3924 106.6877 122.5572 130.7551 105.816 131.1998 122.9841 111.4124 122.2304 126.3565 148.9179 89.5342 94.5875 94.1307 117.3839 115.9234 125.9474 127.1874 109.6627 123.1175 122.4517 115.5654 121.9828 115.9171 117.7394 116.9878 106.2907 111.0617 110.7406 110.2745 109.9837 108.4867 110.728 105.9652 110.9058 110.2514 108.6582 110.3248 104.5921 114.397 113.7748 110.2472 109.982 103.9287 115.4843 109.9123 104.1365 105.7089 111.8926 109.7069 111.5803 114.8436 102.5477 106.2538 108.6398 112.9468 105.7436 109.8444 113.619 108.3892 112.8854 106.2839 104.673 114.1045 109.3901 112.7785 108.9674 106.8481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 2 6 17 10 -1 173.0661 -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 5 5 27 27 2 2 27 27 2 2 2 5 5 5 1 1 6 6 1 3 2 2 7 7 3 3 8 8 27 27 27 11 11 11 10 10 12 12 14 14 10 10 12 12 13 13 11 15 11 18 11 17 13 13 13 14 14 14 1 1 1 10 10 10 29 29 29 1 1 1 10 10 10 28 28 28 27 27 27 30 30 30 31 31 31 27 27 27 33 33 33 34 34 34 28 28 28 36 36 36 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 14 14 14 14 16 16 16 18 18 18 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 2 2 2 2 5 5 5 5 27 27 27 27 27 27 3 3 3 3 17 17 4 4 4 4 5 5 5 5 11 11 11 27 27 27 13 13 13 13 13 13 14 14 14 14 14 14 16 16 17 17 18 18 19 19 19 20 20 20 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 3 6 3 6 4 9 4 9 10 28 29 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0292731066 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 0 246.9504 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2.490873 1.774054 0.000000 C12H20BN2O4(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 0 246.9504 AuxInfo=1/0/N:32,35,28,29,3,4,1,27,2,5;19,20,11,13,14,15,17,16,18/E:(1,2)(3,4)(5,6)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.4;3.3,4.3,5.3,6.1,7.1/rA:39nC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHHB4CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s11;s11;s11;s13;s13;s14;s14;s16;s18;s19;s19;s19;s20;s20;s20;s1s10;s27;s27;s28;s28;s28;s29;s29;s29s32;s32;s32;s35;s35;/rC:2.1464,-.3606,-.1678;1.9394,-1.6437,-.4957;3.1052,-2.245,-.9183;4.0781,-1.2986,-.853;3.4596,-.1543,-.3909;1.0062,-2.0948,-.4172;3.1473,-3.2842,-1.228;5.1354,-1.3428,-1.0933;3.8997,.7433,-.2319;-.0294,.1382,.3217;-1.4577,-.5739,-.7638;-.8049,-.5321,-1.6345;-2.3555,.5645,-.5381;-1.4992,-1.8479,-.06;-3.1207,.7177,.3799;-2.1783,1.4807,-1.5089;-.5982,-2.6763,-.1444;-2.5733,-2.0551,.6814;-2.8873,2.6948,-1.3503;-2.615,-3.2566,1.4316;-2.6324,3.3151,-2.2168;-3.9722,2.5172,-1.3146;-2.5863,3.2033,-.4223;-1.7586,-3.3163,2.1185;-3.5526,-3.2267,1.9966;-2.5962,-4.1338,.7689;1.0972,.7201,.3916;1.3892,1.2168,1.9401;1.0619,2.1147,-.4702;2.2543,.7425,2.436;.5184,.9903,2.5778;1.562,2.7439,1.8195;2.0554,2.352,-.9034;.3497,2.1216,-1.3103;.7319,3.161,.6024;2.6227,2.9873,1.6186;1.2867,3.2935,2.7352;.9241,4.2022,.2906;-.3411,3.0966,.8601; 0.3860109 0.2945239 0.2033160 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= 385 385 385 385 385 MxSgAt= 39 MxSgA2= 39. 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= 385 385 385 385 385 MxSgAt= 39 MxSgA2= 39. 1 0.7582 Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 11791 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 114 vectors produced by pass 0 Test12= 4.21D-14 1.00D-09 XBig12= 2.32D-01 1.42D-01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.21D-14 1.00D-09 XBig12= 3.08D-02 5.92D-02. 114 vectors produced by pass 2 Test12= 4.21D-14 1.00D-09 XBig12= 5.61D-04 4.06D-03. 114 vectors produced by pass 3 Test12= 4.21D-14 1.00D-09 XBig12= 8.09D-06 3.97D-04. 114 vectors produced by pass 4 Test12= 4.21D-14 1.00D-09 XBig12= 1.24D-07 3.88D-05. 114 vectors produced by pass 5 Test12= 4.21D-14 1.00D-09 XBig12= 1.26D-09 5.90D-06. 114 vectors produced by pass 6 Test12= 4.21D-14 1.00D-09 XBig12= 1.13D-11 5.72D-07. 65 vectors produced by pass 7 Test12= 4.21D-14 1.00D-09 XBig12= 9.00D-14 2.85D-08. 10 vectors produced by pass 8 Test12= 4.21D-14 1.00D-09 XBig12= 8.60D-16 2.35D-09. 3 vectors produced by pass 9 Test12= 4.21D-14 1.00D-09 XBig12= 8.32D-16 2.04D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 876 with 120 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 207.986 3.689 192.328 -3.933 8.392 153.887 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 C N C C N H H H H H C H C C O O O O C C H H H H H H B C C H H C H H C H H H H 13 14 13 13 14 1 1 1 1 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 11 13 13 1 1 13 1 1 13 1 1 1 1 0.01095 0.00919 -0.00041 0.00206 0.01324 -0.00007 -0.00003 0.00027 -0.00003 0.03056 0.13259 -0.00632 -0.03446 -0.02854 0.02470 -0.00206 0.01748 0.00905 -0.00130 -0.00152 0.00001 0.00052 0.00062 0.00072 0.00003 0.00087 0.05530 0.01214 -0.00924 0.00074 0.00351 0.00971 0.00222 0.00258 0.00162 -0.00011 0.00056 -0.00014 -0.00004 12.30735 2.96806 -0.46440 2.31349 4.27762 -0.30188 -0.12863 1.21584 -0.15641 136.60096 149.05682 -28.27182 -38.74488 -32.08420 -14.97548 1.24659 -10.59604 -5.48667 -1.46004 -1.70647 0.04305 2.33017 2.75865 3.20871 0.12521 3.91089 79.32355 13.64520 -10.38630 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27.273 -8.023 -1.709 9.732 -7.5 -1.598 9.097 12 H 1 0.6462 0.476 0.5966 -0.2351 -0.6195 0.7489 0.7261 -0.6242 -0.2884 -0.014 -0.0042 0.0182 -1.876 -0.563 2.44 -0.67 -0.201 0.871 -0.626 -0.188 0.814 13 C 13 0.8028 -0.2164 -0.5556 -0.2621 0.709 -0.6548 0.5356 0.6712 0.5125 -0.0229 -0.0099 0.0328 -3.074 -1.327 4.401 -1.097 -0.474 1.571 -1.026 -0.443 1.468 14 C 13 -0.0888 0.9565 -0.2779 -0.6425 0.1582 0.7498 0.7612 0.2451 0.6005 -0.1478 -0.1411 0.2889 10.695 10.21 -20.906 3.816 3.643 -7.46 3.568 3.406 -6.973 15 O 17 -0.5783 -0.0776 0.8122 -0.2702 0.9575 -0.1009 0.7698 0.2778 0.5746 -0.035 -0.02 0.055 2.532 1.449 -3.981 0.903 0.517 -1.42 0.845 0.483 -1.328 16 O 17 -0.4948 -0.5599 0.6646 0.7211 -0.6913 -0.0455 0.4849 0.4567 0.7458 -0.1063 -0.0981 0.2044 7.691 7.097 -14.789 2.745 2.533 -5.277 2.566 2.367 -4.933 17 O 17 0.7772 -0.5824 -0.2382 0.4451 0.7765 -0.4461 0.4448 0.2407 0.8627 -0.0602 -0.0456 0.1058 4.354 3.298 -7.652 1.554 1.177 -2.73 1.452 1.1 -2.552 18 O 17 -0.5842 -0.0162 0.8114 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-0.78 1.64 -0.307 -0.278 0.585 -0.287 -0.26 0.547 25 H 1 0.493 0.0031 0.87 0.7825 -0.4387 -0.4418 0.3803 0.8986 -0.2187 -0.002 -0.0016 0.0036 -1.05 -0.848 1.898 -0.375 -0.303 0.677 -0.35 -0.283 0.633 26 H 1 -0.3874 0.6248 0.6779 -0.0673 0.7142 -0.6967 0.9195 0.3155 0.2346 -0.0775 -0.072 0.1494 -13.261 -12.322 25.583 -4.732 -4.397 9.129 -4.424 -4.11 8.534 27 B 11 -0.0555 0.8386 -0.5418 0.8499 -0.2451 -0.4665 0.5241 0.4864 0.6991 -0.0172 -0.0114 0.0287 -2.313 -1.535 3.847 -0.825 -0.548 1.373 -0.771 -0.512 1.283 28 C 13 -0.2225 0.9516 0.2119 0.127 -0.1872 0.9741 0.9666 0.2436 -0.0793 -0.0031 -0.0019 0.005 -0.42 -0.257 0.676 -0.15 -0.092 0.241 -0.14 -0.086 0.226 29 C 13 0.8548 -0.3561 -0.3775 0.2893 0.9309 -0.223 0.4308 0.0814 0.8988 -0.004 -0.0018 0.0058 -2.128 -0.957 3.085 -0.759 -0.341 1.101 -0.71 -0.319 1.029 30 H 1 -0.0486 0.7754 -0.6296 0.9693 0.1888 0.1577 -0.2411 0.6025 0.7608 -0.006 -0.0025 0.0085 -3.208 -1.342 4.55 -1.145 -0.479 1.623 -1.07 -0.448 1.518 31 H 1 0.8172 -0.5514 -0.1681 0.1774 -0.0368 0.9834 0.5484 0.8335 -0.0677 -0.0084 -0.0069 0.0153 -1.125 -0.928 2.053 -0.401 -0.331 0.732 -0.375 -0.309 0.685 32 C 13 -0.4503 0.8926 0.0238 0.4451 0.2012 0.8726 0.774 0.4035 -0.4879 -0.0026 -0.0022 0.0048 -1.388 -1.186 2.574 -0.495 -0.423 0.919 -0.463 -0.396 0.859 33 H 1 -0.5426 0.7694 0.337 0.7189 0.2178 0.6601 -0.4345 -0.6004 0.6713 -0.0039 -0.0022 0.0061 -2.071 -1.166 3.237 -0.739 -0.416 1.155 -0.691 -0.389 1.08 34 H 1 -0.3239 0.3049 0.8956 0.8727 -0.2694 0.4073 0.3654 0.9135 -0.1788 -0.0029 -0.0018 0.0048 -0.395 -0.244 0.639 -0.141 -0.087 0.228 -0.132 -0.081 0.213 35 C 13 0.0074 -0.4424 0.8968 -0.5716 0.734 0.3668 0.8205 0.5154 0.2474 -0.0023 -0.0014 0.0037 -1.23 -0.76 1.989 -0.439 -0.271 0.71 -0.41 -0.253 0.664 36 H 1 0.5372 -0.5529 0.637 0.7988 0.091 -0.5946 0.2708 0.8283 0.4905 -0.0019 -0.0011 0.003 -1.021 -0.568 1.589 -0.364 -0.203 0.567 -0.341 -0.189 0.53 37 H 1 0.694 -0.5181 -0.4999 0.505 -0.1446 0.8509 0.5131 0.843 -0.1613 -0.0012 -0.0011 0.0023 -0.656 -0.568 1.224 -0.234 -0.203 0.437 -0.219 -0.189 0.408 38 H 1 2.19659066e+00 -1.10816141e+00 -4.05950319e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 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 6 7 6 6 7 1 1 1 1 1 6 1 6 6 8 8 8 8 6 6 1 1 1 1 1 1 5 6 6 1 1 6 1 1 6 1 1 1 1 0.002941512 0.019332831 0.017225800 -0.001840775 -0.001541045 0.000755543 0.000077674 -0.001032935 -0.000391434 0.000160090 0.000917495 0.000220542 -0.002077668 0.000283926 0.001304931 0.004168248 0.002433580 -0.000006025 0.000190634 -0.000285128 -0.000558974 0.000050378 -0.000246766 -0.000007996 -0.001271105 0.000375540 -0.000209317 -0.020861518 -0.032691653 -0.011834321 -0.009727229 -0.002373430 0.012945144 0.002771504 0.001879072 -0.002747309 -0.002171723 0.009927096 -0.003249736 0.004457462 -0.006462573 -0.007667911 0.001860534 -0.002615039 0.001782201 0.000024844 -0.005992302 -0.000898540 -0.005141830 0.003334686 -0.000141389 0.001404706 0.003260444 0.002521028 -0.000606682 0.001205488 -0.000062035 0.000106952 -0.001528055 -0.000543607 0.000159424 -0.000296745 -0.000070108 0.000008322 -0.000230129 0.000121866 0.000398908 -0.000299596 0.000238532 0.000015804 0.000286150 0.000168802 0.000161028 0.000273280 0.000097990 -0.000092690 0.000149669 0.000129927 0.004899943 0.049076515 -0.008046555 -0.002026296 -0.006426824 0.007894706 0.019593291 -0.023315751 -0.005253094 0.000833513 -0.000102816 -0.001035879 -0.003069800 0.000018919 -0.002038339 0.001791789 0.000024462 -0.000383916 0.005316055 -0.002807972 -0.000555436 -0.000561329 -0.000822066 0.000775732 0.001212854 -0.002293436 -0.001149966 -0.001958025 -0.001111687 0.000501748 -0.000972886 -0.000111158 0.000158836 0.000115933 -0.000606118 -0.000051702 -0.000341843 0.000414074 0.000060262 0.049076515 0.007526600 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7575 0.7566 0.7558 0.7558 0.7554 0.7562 0.7559 0.7554 0.7558 0.7563 0.7562 0.7565 0.7570 0.7571 0.7571 0.7572 0.7573 0.7574 0.7572 0.7574 0.7576 0.7578 0.7581 0.7578 0.7575 0.7574 0.7571 0.7574 0.7575 0.7578 0.7581 0.7579 0.7576 0.7574 0.7572 0.7568 0.7563 0.7569 0.7568 0.7571 0.7568 0.7570 0.7570 0.7569 0.7566 0.7568 0.7568 0.7568 0.7565 0.7568 0.7568 0.7569 0.7569 open 1 1 1 -903.617269821146 -903.617271341190 -0.000001520044 -903.617271438494 -0.000000097304 -903.617271442964 -0.000000004470 -903.617271445205 -0.000000002241 -903.617271445656 -0.000000000451 -903.617271445955 -0.000000000299 -903.617271446019 -0.000000000064 -903.617271446035 -0.000000000016 -903.617271446 9 0.7569 8.946262612311e+02 -5.089636164981e+03 1.799305656671e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145421808 LenY= 3145273142 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. 0.7569 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 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 C N C C N H H H H H C H C C O O O O C C H H H H H H B C C H H C H H C H H H H 13 14 13 13 14 1 1 1 1 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 11 13 13 1 1 13 1 1 13 1 1 1 1 -0.00110 0.00393 -0.00022 0.00090 0.00717 -0.00002 -0.00001 0.00013 -0.00002 0.03035 0.16114 -0.00938 -0.04249 -0.03776 0.02894 -0.00039 0.02690 0.01120 -0.00148 -0.00142 0.00001 0.00068 0.00080 0.00095 0.00003 0.00100 0.04189 0.00481 -0.00276 0.00143 0.00233 0.00316 0.00220 0.00098 0.00017 0.00001 0.00022 -0.00009 -0.00004 -1.23898 1.27101 -0.25164 1.00941 2.31620 -0.08795 -0.04962 0.60279 -0.08186 135.68018 181.15748 -41.92067 -47.77158 -42.45008 -17.54035 0.23893 -16.30626 -6.79017 -1.66535 -1.59801 0.05839 3.03595 3.57884 4.25181 0.11765 4.45686 60.09183 5.40857 -3.10835 6.39492 10.40726 3.55700 9.82692 4.38472 0.18712 0.04816 0.98941 -0.41751 -0.16479 -0.44210 0.45353 -0.08979 0.36018 0.82648 -0.03138 -0.01771 0.21509 -0.02921 48.41406 64.64149 -14.95834 -17.04609 -15.14724 -6.25883 0.08526 -5.81848 -2.42290 -0.59424 -0.57021 0.02084 1.08330 1.27702 1.51715 0.04198 1.59032 21.44226 1.92991 -1.10914 2.28187 3.71357 1.26923 3.50649 1.56458 0.06677 0.01719 0.35304 -0.14898 -0.05880 -0.41328 0.42396 -0.08394 0.33670 0.77260 -0.02934 -0.01655 0.20107 -0.02731 45.25804 60.42763 -13.98323 -15.93488 -14.15982 -5.85083 0.07970 -5.43918 -2.26496 -0.55550 -0.53304 0.01948 1.01268 1.19377 1.41825 0.03924 1.48665 20.04448 1.80411 -1.03683 2.13312 3.47149 1.18649 3.27791 1.46259 0.06242 0.01607 0.33003 -0.13926 -0.05497 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 0.003012 0.004236 0.001900 0.001484 0.007385 0.005576 0.000924 0.001089 0.002867 0.037467 0.207948 0.002174 -0.002429 -0.008367 0.117540 0.025377 -0.066859 -0.038755 -0.001163 -0.001944 -0.001145 0.000311 -0.001450 -0.001455 -0.000295 -0.001242 0.078135 0.000923 0.000498 0.000450 -0.002275 -0.002814 0.000615 -0.001805 -0.001273 0.000243 -0.000902 -0.000779 -0.001529 0.000439 -0.000951 -0.000459 -0.000000 -0.004982 0.000376 -0.000035 -0.000495 -0.001157 -0.015816 -0.236694 -0.043154 0.006753 0.013104 -0.093338 -0.007636 -0.001239 -0.038821 0.002650 0.000054 0.001915 0.001130 0.003165 0.000394 0.000072 0.002857 -0.020497 -0.004329 0.002464 -0.001341 -0.003550 0.005673 0.000688 0.002896 0.003522 0.000740 0.000727 0.001967 0.003621 -0.003451 -0.003285 -0.001441 -0.001484 -0.002403 -0.005951 -0.000889 -0.000594 -0.001710 -0.021651 0.028746 0.040980 -0.004323 -0.004737 -0.024202 -0.017741 0.068098 0.077576 -0.001487 0.001890 -0.000770 -0.001441 -0.001714 0.001061 0.000223 -0.001615 -0.057638 0.003406 -0.002962 0.000891 0.005825 -0.002860 -0.001304 -0.001092 -0.002249 -0.000984 0.000175 -0.001187 -0.002092 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 -0.002908 -0.004551 -0.001410 -0.001345 -0.000698 -0.003292 -0.001144 -0.000348 0.000884 0.033886 0.311156 0.012344 -0.021631 0.006522 0.152529 0.038268 0.109674 0.029475 -0.000760 0.001425 -0.001001 -0.002523 -0.001363 0.000497 0.001506 0.001603 0.073227 0.009554 0.006760 -0.000214 0.000686 0.002897 0.002431 0.002826 0.000942 0.001781 0.000627 0.000754 -0.000016 -0.003246 -0.002073 -0.000242 -0.000640 -0.005236 -0.001126 -0.000425 -0.000336 -0.000610 0.022345 0.501398 -0.030783 -0.017195 0.006512 0.202142 0.046378 0.139093 0.058847 0.001227 -0.000660 0.000542 0.000629 0.000028 -0.000503 -0.001600 -0.000859 0.014352 0.010998 -0.001516 0.003476 -0.000346 0.001134 -0.001339 -0.000252 0.000839 0.000681 0.000353 0.000125 0.000298 0.005458 0.002095 0.000392 0.000583 0.000422 0.000493 0.000373 0.000116 0.000010 0.010922 0.259852 0.007673 -0.002948 -0.000210 0.110296 0.023847 0.185311 0.050250 -0.000831 -0.003045 -0.001589 -0.001183 -0.000101 -0.002934 -0.001929 -0.001629 0.007037 0.009615 -0.003369 0.000420 0.002636 0.002090 -0.001624 -0.004062 0.000578 0.000974 0.001584 0.000192 0.001712 0.1093 -0.54 0.8346 0.748 0.5976 0.2887 0.6546 -0.5927 -0.4692 -0.0074 -6.0E-4 0.008 -0.994 -0.076 1.07 -0.355 -0.027 0.382 -0.332 -0.025 0.357 1 C 13 -0.1361 -0.6169 0.7752 0.5447 0.607 0.5787 0.8275 -0.501 -0.2534 -0.0046 -0.003 0.0076 -0.177 -0.117 0.294 -0.063 -0.042 0.105 -0.059 -0.039 0.098 2 N 14 -0.1192 -0.4488 0.8856 0.4213 0.7849 0.4545 0.8991 -0.4273 -0.0955 -0.0016 -0.001 0.0026 -0.216 -0.133 0.348 -0.077 -0.047 0.124 -0.072 -0.044 0.116 3 C 13 0.0808 -0.2656 0.9607 0.5428 0.8201 0.1811 0.836 -0.5069 -0.2104 -0.0017 -8.0E-4 0.0025 -0.228 -0.102 0.33 -0.081 -0.036 0.118 -0.076 -0.034 0.11 4 C 13 -0.0609 0.9602 -0.2726 0.3972 0.2739 0.8759 0.9157 -0.055 -0.398 -0.0051 -0.0046 0.0097 -0.195 -0.179 0.374 -0.07 -0.064 0.134 -0.065 -0.06 0.125 5 N 14 0.0874 -0.0315 0.9957 0.4347 0.9005 -0.0097 0.8963 -0.4337 -0.0924 -0.0061 -0.0012 0.0073 -3.237 -0.65 3.887 -1.155 -0.232 1.387 -1.08 -0.217 1.297 6 H 1 -0.0058 -0.3569 0.9341 0.5838 0.7572 0.2929 0.8119 -0.547 -0.204 -0.001 -8.0E-4 0.0018 -0.549 -0.413 0.962 -0.196 -0.147 0.343 -0.183 -0.138 0.321 7 H 1 0.0963 -0.3935 0.9143 0.2632 0.8959 0.3579 0.9599 -0.2062 -0.1898 -7.0E-4 -6.0E-4 0.0012 -0.362 -0.294 0.656 -0.129 -0.105 0.234 -0.121 -0.098 0.219 8 H 1 0.1695 -0.2393 0.956 -0.1623 0.95 0.2666 0.9721 0.2004 -0.1222 -0.0018 -0.0013 0.0031 -0.971 -0.696 1.668 -0.347 -0.248 0.595 -0.324 -0.232 0.556 9 H 1 -0.4325 0.9015 -0.0172 -0.2659 -0.1093 0.9578 0.8616 0.4188 0.2869 -0.0323 -0.0291 0.0614 -17.224 -15.526 32.75 -6.146 -5.54 11.686 -5.745 -5.179 10.924 10 H 1 -0.3284 0.9274 -0.1793 -0.6194 -0.0681 0.7821 0.7131 0.3679 0.5968 -0.3971 -0.391 0.7881 -53.287 -52.463 105.75 -19.014 -18.72 37.734 -17.775 -17.5 35.274 11 C 13 -0.3367 0.9216 -0.1932 0.809 0.3881 0.4414 -0.4817 0.0077 0.8763 -0.0493 -0.0087 0.058 -26.29 -4.641 30.93 -9.381 -1.656 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3.22502 3.26264 3.29005 3.32830 3.33147 3.43153 3.52508 3.56575 3.63389 3.68899 3.71246 3.73128 3.79281 3.81194 -19.30560 -19.28811 -19.25120 -19.22616 -14.52921 -14.51259 -10.43746 -10.41601 -10.37171 -10.36271 -10.35897 -10.35509 -10.34151 -10.32369 -10.26142 -10.25999 -10.23839 -10.23758 -6.77957 -1.21142 -1.18789 -1.15882 -1.11076 -1.09157 -1.01715 -0.88364 -0.87115 -0.86267 -0.82719 -0.77557 -0.76672 -0.75294 -0.73458 -0.70418 -0.67436 -0.66494 -0.65022 -0.61537 -0.61392 -0.60845 -0.58212 -0.57825 -0.56772 -0.56318 -0.55957 -0.55536 -0.54674 -0.54124 -0.53546 -0.51509 -0.51222 -0.49884 -0.49776 -0.48479 -0.46674 -0.45941 -0.44263 -0.43062 -0.42637 -0.42394 -0.39074 -0.38681 -0.38171 -0.37896 -0.37582 -0.36629 -0.36228 -0.36036 -0.34625 -0.32755 -0.31033 -0.04602 0.07388 0.08417 0.08960 0.11351 0.14790 0.15351 0.15975 0.17370 0.17493 0.18046 0.18789 0.19357 0.20390 0.21004 0.21033 0.21758 0.21966 0.22244 0.22680 0.23421 0.23773 0.24623 0.25286 0.26393 0.26844 0.28647 0.28902 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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)|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)|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) 0 2-A -903.6172714 0.756856 0. 0.750038 4.807E-9 1.32E-6 9.0014333,-0.1146811,-8.8867521,-0.5284825,1.9929361,3.2869439 C01 [X(C12H20B1N2O4)] -1.8963076 0.907496 -0.9847441 0.000000140 0.000002709 -0.000001248 -0.000000156 0.000000649 0.000003450 0.000000136 0.000000472 -0.000000486 -0.000000231 0.000000725 -0.000000031 -0.000001559 0.000001084 -0.000000056 0.000001007 0.000000528 -0.000000928 0.000000344 0.000000603 0.000000460 0.000000208 0.000000580 -0.000000242 -0.000000451 0.000000784 -0.000000630 -0.000002968 -0.000001544 0.000000984 0.000000318 0.000001737 -0.000000341 0.000000261 0.000000074 0.000000695 -0.000001228 0.000000365 0.000001707 -0.000000324 -0.000001500 0.000000775 0.000000287 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AuxInfo=1/0/N:32,35,28,29,3,4,1,27,2,5;19,20,11,13,14,15,17,16,18/E:(1,2)(3,4)(5,6)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.4;3.3,4.3,5.3,6.1,7.1/rA:39nC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHHB4CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s11;s11;s11;s13;s13;s14;s14;s16;s18;s19;s19;s19;s20;s20;s20;s1s10;s27;s27;s28;s28;s28;s29;s29;s29s32;s32;s32;s35;s35;/rC:-2.3259,-.3375,-.0165;-2.3102,.9242,-.4687;-3.5566,1.3112,-.911;-4.3827,.2478,-.7291;-3.5993,-.7477,-.1806;-1.4501,1.508,-.4601;-3.7522,2.2993,-1.3149;-5.4391,.1188,-.9412;-3.9037,-1.6789,.0744;-.0936,-.4745,.4532;1.2005,.3238,-.7357;.5467,.1064,-1.579;2.2557,-.6493,-.4312;1.0701,1.6529,-.1554;3.0494,-.6036,.4741;2.1963,-1.6708,-1.3067;.0585,2.3337,-.2901;2.1151,2.0802,.5315;3.0744,-2.7515,-1.0564;1.996,3.3424,1.1648;2.8973,-3.4824,-1.8534;4.123,-2.42,-1.0694;2.8641,-3.2055,-.0765;1.1509,3.3466,1.868;2.9371,3.4998,1.7022;1.8412,4.14,.4239;-1.1239,-1.2002,.6101;-1.3172,-1.5813,2.2062;-.9027,-2.6524,-.1184;-2.2334,-1.1882,2.681;-.4778,-1.1736,2.794;-1.2712,-3.1219,2.2338;-1.8588,-3.0684,-.4981;-.2103,-2.6398,-.9747;-.4093,-3.5333,1.037;-2.2891,-3.5308,2.0878;-.9054,-3.5361,3.1883;-.4551,-4.6163,.8295;.6474,-3.2935,1.2559; Gaussian 16 GINC-BERON215 GRUFOR coments ES64L-G16RevC.02 111 C1[X(C12H20BN2O4)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 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 0 246.9504 AuxInfo=1/0/N:32,35,28,29,3,4,1,27,2,5;19,20,11,13,14,15,17,16,18/E:(1,2)(3,4)(5,6)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.4;3.3,4.3,5.3,6.1,7.1/rA:39nC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHHB4CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s11;s11;s11;s13;s13;s14;s14;s16;s18;s19;s19;s19;s20;s20;s20;s1s10;s27;s27;s28;s28;s28;s29;s29;s29s32;s32;s32;s35;s35;/rC:-2.3259,-.3375,-.0165;-2.3102,.9242,-.4687;-3.5566,1.3112,-.911;-4.3827,.2478,-.7291;-3.5993,-.7477,-.1806;-1.4501,1.508,-.4601;-3.7522,2.2993,-1.3149;-5.4391,.1188,-.9412;-3.9037,-1.6789,.0744;-.0936,-.4745,.4532;1.2005,.3238,-.7357;.5467,.1064,-1.579;2.2557,-.6493,-.4312;1.0701,1.6529,-.1554;3.0494,-.6036,.4741;2.1963,-1.6708,-1.3067;.0585,2.3337,-.2901;2.1151,2.0802,.5315;3.0744,-2.7515,-1.0564;1.996,3.3424,1.1648;2.8973,-3.4824,-1.8534;4.123,-2.42,-1.0694;2.8641,-3.2055,-.0765;1.1509,3.3466,1.868;2.9371,3.4998,1.7022;1.8412,4.14,.4239;-1.1239,-1.2002,.6101;-1.3172,-1.5813,2.2062;-.9027,-2.6524,-.1184;-2.2334,-1.1882,2.681;-.4778,-1.1736,2.794;-1.2712,-3.1219,2.2338;-1.8588,-3.0684,-.4981;-.2103,-2.6398,-.9747;-.4093,-3.5333,1.037;-2.2891,-3.5308,2.0878;-.9054,-3.5361,3.1883;-.4551,-4.6163,.8295;.6474,-3.2935,1.2559; 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 12 14 12 12 14 1 1 1 1 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 11 12 12 1 1 12 1 1 12 1 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 3 0 0 1 1 0 1 1 0 1 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "81_2COOME_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 1 1 1 2 2 3 3 4 4 5 6 10 10 11 11 11 13 13 14 14 16 18 19 19 19 20 20 20 27 27 28 28 28 29 29 29 32 32 32 35 35 2 5 27 3 6 4 7 5 8 9 17 11 27 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 28 29 30 31 32 33 34 35 35 36 37 38 39 1.3404 1.3479 1.6067 1.3781 1.0395 1.3588 1.0853 1.3805 1.0852 1.0123 1.7282 1.9301 1.27 1.089 1.4674 1.4561 1.2049 1.3466 1.2268 1.3215 1.4148 1.4171 1.0958 1.0999 1.1002 1.0994 1.0951 1.0996 1.6523 1.6397 1.1042 1.1028 1.5416 1.1096 1.1013 1.5344 1.5311 1.1066 1.103 1.1037 1.1054 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 10 10 10 12 12 13 11 11 15 11 11 17 13 6 14 16 16 16 21 21 22 18 18 18 24 24 25 1 1 1 10 10 28 27 27 27 30 30 31 27 27 27 33 33 34 28 28 28 35 35 36 29 29 29 32 32 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 11 11 11 11 11 11 13 13 13 14 14 14 16 17 18 19 19 19 19 19 19 20 20 20 20 20 20 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 32 32 32 32 32 32 35 35 35 35 35 35 5 27 27 3 6 6 4 7 7 5 8 8 4 9 9 27 12 13 14 13 14 14 15 16 16 17 18 18 19 14 20 21 22 23 22 23 23 24 25 26 25 26 26 10 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 35 36 37 36 37 37 32 38 39 38 39 39 104.8585 128.9176 126.2181 111.2253 122.3787 126.3924 106.6877 122.5572 130.7551 105.816 131.1998 122.9841 111.4124 122.2304 126.3565 148.9179 89.5342 94.5875 94.1307 117.3839 115.9234 125.9474 127.1874 109.6627 123.1175 122.4517 115.5654 121.9828 115.9171 117.7394 116.9878 106.2907 111.0617 110.7406 110.2745 109.9837 108.4867 110.728 105.9652 110.9058 110.2514 108.6582 110.3248 104.5921 114.397 113.7748 110.2472 109.982 103.9287 115.4843 109.9123 104.1365 105.7089 111.8926 109.7069 111.5803 114.8436 102.5477 106.2538 108.6398 112.9468 105.7436 109.8444 113.619 108.3892 112.8854 106.2839 104.673 114.1045 109.3901 112.7785 108.9674 106.8481 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 2 2 6 6 17 17 10 10 -1 -2 173.0661 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.918 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 5 5 27 27 2 2 27 27 2 2 2 5 5 5 1 1 6 6 1 3 2 2 7 7 3 3 8 8 27 27 27 11 11 11 10 10 12 12 14 14 10 10 12 12 13 13 11 15 11 18 11 17 13 13 13 14 14 14 1 1 1 10 10 10 29 29 29 1 1 1 10 10 10 28 28 28 27 27 27 30 30 30 31 31 31 27 27 27 33 33 33 34 34 34 28 28 28 36 36 36 37 37 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 13 13 14 14 14 14 16 16 16 18 18 18 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 2 2 2 2 5 5 5 5 27 27 27 27 27 27 3 3 3 3 17 17 4 4 4 4 5 5 5 5 11 11 11 27 27 27 13 13 13 13 13 13 14 14 14 14 14 14 16 16 17 17 18 18 19 19 19 20 20 20 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 35 3 6 3 6 4 9 4 9 10 28 29 10 28 29 4 7 4 7 14 14 5 8 5 8 1 9 1 9 12 13 14 1 28 29 15 16 15 16 15 16 17 18 17 18 17 18 19 19 6 6 20 20 21 22 23 24 25 26 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 35 36 37 35 36 37 35 36 37 32 38 39 32 38 39 32 38 39 29 38 39 29 38 39 29 38 39 0.1368 179.4815 -179.0225 0.3223 -0.1423 179.5742 179.0469 -1.2366 -7.0099 113.7035 -127.0458 173.9974 -65.2891 53.9615 -0.0822 179.9668 -179.3947 0.6543 19.4221 -163.5819 -0.0077 -179.8899 179.9377 0.0556 0.095 -179.6073 179.9893 0.287 15.0621 -102.3761 131.0216 -69.3101 167.2568 53.2324 -86.1186 91.8431 -177.9741 -0.0124 12.3604 -169.678 -69.5352 110.3351 21.9571 -158.1727 -168.2445 11.6257 -174.1379 3.9233 29.9833 -149.8787 -176.9785 2.8924 -179.9277 -59.9674 60.6404 58.561 178.1125 -62.1508 -1.3233 -120.7731 121.7698 116.2031 -3.2467 -120.7037 -125.9736 114.5766 -2.8805 -31.5677 89.4172 -147.6814 -148.5114 -27.5265 95.3749 93.482 -145.533 -22.6317 27.8545 -88.9019 152.2055 153.2623 36.5059 -82.3866 -89.7445 153.4991 34.6065 40.6738 164.4263 -75.9641 -77.5385 46.214 165.8237 164.8431 -71.4044 48.2053 -44.3789 -168.9782 72.5501 73.357 -51.2423 -169.7139 -169.1873 66.2135 -52.2582 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00106 0.00027 0.00077 0.00150 0.00228 0.00275 0.00315 0.00330 0.00415 0.00607 0.00837 0.00871 0.01009 0.01245 0.01301 0.01376 0.01546 0.01578 0.01913 0.02025 0.02075 0.02122 0.02681 0.02786 0.02934 0.03568 0.03656 0.03741 0.03845 0.03898 0.03974 0.04266 0.04399 0.04645 0.05193 0.05295 0.05383 0.05539 0.05597 0.06149 0.06185 0.06309 0.07305 0.07860 0.08135 0.08177 0.08184 0.08406 0.08442 0.08474 0.09276 0.09714 0.10203 0.10620 0.11029 0.12593 0.13317 0.13449 0.15112 0.15870 0.16504 0.17570 0.18940 0.18957 0.19036 0.19125 0.19148 0.20640 0.21510 0.21673 0.23417 0.25077 0.25474 0.25722 0.26161 0.26258 0.27345 0.27821 0.28307 0.31894 0.32512 0.32896 0.33112 0.33497 0.33541 0.33760 0.34157 0.34406 0.34470 0.34512 0.34630 0.35538 0.35743 0.35790 0.37075 0.37537 0.38301 0.38441 0.38537 0.39954 0.40157 0.41453 0.42387 0.46040 0.46896 0.48470 0.48791 0.52325 0.59592 0.81230 0.92163 R12 A16 D10 D13 D9 1 -0.64878 0.31241 -0.26235 -0.24374 -0.22932 D12 D11 D14 D38 D43 Angle between quadratic step and forces= 73.88 degrees. 1 2 0.00053281 0.00000008 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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 2.53307 2.54720 3.03627 2.60415 1.96429 2.56782 2.05083 2.60867 2.05064 1.91296 3.26591 3.64745 2.39989 2.05797 2.77289 2.75156 2.27685 2.54462 2.31840 2.49727 2.67362 2.67794 2.07073 2.07852 2.07899 2.07759 2.06945 2.07794 3.12242 3.09863 2.08666 2.08399 2.91319 2.09684 2.08118 2.89950 2.89345 2.09125 2.08428 2.08562 2.08897 1.83013 2.25004 2.20292 1.94125 2.13591 2.20596 1.86205 2.13903 2.28211 1.84684 2.28987 2.14648 1.94451 2.13332 2.20534 2.59911 1.56267 1.65086 1.64289 2.04874 2.02324 2.19820 2.21984 1.91397 2.14880 2.13719 2.01700 2.12900 2.02313 2.05494 2.04182 1.85512 1.93839 1.93279 1.92465 1.91958 1.89345 1.93257 1.84944 1.93567 1.92425 1.89644 1.92553 1.82548 1.99660 1.98575 1.92418 1.91955 1.81390 2.01558 1.91833 1.81752 1.84497 1.95289 1.91475 1.94744 2.00440 1.78979 1.85448 1.89612 1.97129 1.84557 1.91715 1.98303 1.89175 1.97022 1.85500 1.82689 1.99150 1.90922 1.96836 1.90184 1.86485 3.02057 3.19252 0.00239 3.13254 -3.12453 0.00563 -0.00248 3.13416 3.12496 -0.02158 -0.12235 1.98450 -2.21737 3.03683 -1.13951 0.94181 -0.00143 3.14101 -3.13103 0.01142 0.33898 -2.85504 -0.00013 -3.13967 3.14051 0.00097 0.00166 -3.13474 3.14141 0.00501 0.26288 -1.78680 2.28676 -1.20969 2.91918 0.92908 -1.50305 1.60296 -3.10623 -0.00022 0.21573 -2.96144 -1.21362 1.92571 0.38322 -2.76063 -2.93642 0.20291 -3.03928 0.06847 0.52331 -2.61588 -3.08886 0.05048 -3.14033 -1.04663 1.05838 1.02208 3.10865 -1.08474 -0.02310 -2.10789 2.12528 2.02813 -0.05667 -2.10668 -2.19865 1.99974 -0.05027 -0.55096 1.56062 -2.57753 -2.59201 -0.48043 1.66461 1.63157 -2.54003 -0.39500 0.48615 -1.55163 2.65649 2.67493 0.63715 -1.43792 -1.56634 2.67906 0.60400 0.70989 2.86978 -1.32582 -1.35330 0.80659 2.89417 2.87706 -1.24624 0.84134 -0.77456 -2.94923 1.26624 1.28032 -0.89435 -2.96207 -2.95287 1.15564 -0.91208 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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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2.28693 -1.21027 2.91863 0.92857 -1.50305 1.60294 -3.10615 -0.00016 0.21579 -2.96140 -1.21345 1.92590 0.38340 -2.76043 -2.93623 0.20313 -3.03922 0.06852 0.52340 -2.61581 -3.08887 0.05050 -3.14027 -1.04656 1.05845 1.02211 3.10868 -1.08471 -0.02290 -2.10768 2.12549 2.02825 -0.05652 -2.10654 -2.19857 1.99984 -0.05018 -0.55109 1.56052 -2.57768 -2.59213 -0.48052 1.66447 1.63150 -2.54007 -0.39509 0.48609 -1.55169 2.65643 2.67488 0.63711 -1.43796 -1.56640 2.67901 0.60394 0.70995 2.86982 -1.32578 -1.35328 0.80660 2.89418 2.87707 -1.24624 0.84134 -0.77455 -2.94921 1.26625 1.28032 -0.89434 -2.96206 -2.95288 1.15565 -0.91207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.002572 0.000533 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.353438e-09 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 385 A 366 A 366 615 385 72 71 1492.1174481209 39 39 39 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 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2.500091 1.456063 2.166229 2.604176 0.000000 5.404156 5.652249 7.016010 7.576881 6.682440 5.057378 7.608468 8.635960 7.047114 3.145681 2.396243 3.314023 1.204857 3.066773 0.000000 4.887921 5.267279 6.491910 6.877354 5.975710 4.910956 7.151640 7.850835 6.254365 3.125915 2.301308 2.439986 1.346555 3.693273 2.244486 0.000000 3.591085 2.762116 3.807913 4.926310 4.784058 1.728244 3.946232 5.962687 5.650953 2.908966 2.354218 2.619298 3.707571 1.226842 4.261115 4.651814 0.000000 5.086070 4.681860 5.902598 6.867958 6.415537 3.744560 6.154866 7.942429 7.110978 3.378042 2.351001 3.287929 2.897786 1.321499 2.842341 4.177972 2.229116 0.000000 6.005923 6.545968 7.777999 8.044346 7.022849 6.242601 8.495867 8.985082 7.150003 4.183200 3.615529 3.850954 2.340999 4.922141 2.637544 1.414818 5.961739 5.175658 0.000000 5.797859 5.201759 6.266204 7.338302 7.060166 4.228557 6.346480 8.372958 7.823549 4.409214 3.654580 4.483355 4.306776 2.335425 4.142112 5.592812 2.624456 1.417105 6.575099 0.000000 6.367524 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6.937511 1.800401 0.000000 6.132418 5.326497 6.238586 7.430718 7.338547 4.306012 6.139788 8.428271 8.184457 5.003812 4.039587 4.685902 4.882718 2.667554 4.895288 6.073395 2.636345 2.080713 7.155792 1.099599 8.025099 7.104252 7.433219 1.786431 1.801360 0.000000 1.606727 2.661636 3.813039 3.809240 2.637758 2.930185 4.781270 4.771542 2.871154 1.269966 3.088181 3.048032 3.579020 3.679661 4.217931 3.862526 3.833712 4.610695 4.775905 5.538588 5.239004 5.642598 4.516300 5.237423 6.306638 6.110989 0.000000 2.739505 3.797214 4.806115 4.621622 3.405887 4.082929 5.778152 5.457756 3.353297 2.407350 4.315463 4.544284 4.537626 4.662209 4.798271 4.969194 4.842701 5.290722 5.594628 6.025242 6.152773 6.405394 5.033137 5.521772 6.646016 6.773839 1.652313 0.000000 2.719282 3.859557 4.835513 4.571097 3.302052 4.210164 5.837062 5.379211 3.160831 2.392637 3.696344 3.441709 3.753102 4.735971 4.490909 3.461138 5.080897 5.650474 4.087401 6.781338 4.258995 5.120218 3.807469 6.644705 7.477178 7.345783 1.639722 2.592909 0.000000 2.829935 3.793227 4.571671 4.279077 3.201339 4.212929 5.516961 5.010520 3.134550 3.170347 5.074575 5.249028 5.488862 5.198989 5.754980 5.979622 5.146266 5.849066 6.677116 6.380556 7.221323 7.482399 6.136596 5.716498 7.047546 7.077113 2.349355 1.104215 3.428014 0.000000 3.466021 4.289963 5.420378 5.448040 4.332847 4.327293 6.298123 6.343237 4.403239 2.473046 4.185470 4.670301 4.260190 4.368546 4.260114 4.920734 4.701206 4.736000 5.471150 5.400749 6.190339 6.135737 4.851514 4.893159 5.890175 6.263379 2.277607 1.102799 3.293886 1.759220 0.000000 3.732127 4.975345 5.896224 5.460339 4.109283 5.359541 6.938201 6.160718 3.698034 3.400873 5.176902 5.316393 5.065045 5.829968 5.301535 5.163698 6.156500 6.436378 5.463154 7.321471 5.849016 6.364050 4.737658 6.916836 7.863768 8.105438 2.520092 1.541594 2.426688 2.205726 2.176978 0.000000 2.812027 4.018125 4.715296 4.173812 2.918173 4.594693 5.750161 4.813879 2.537736 3.278541 4.574132 4.127171 4.773340 5.566521 5.577686 4.364679 5.736017 6.584814 4.974722 7.662992 4.962680 6.043898 4.743674 7.470524 8.425061 8.154770 2.293097 3.133438 1.109598 3.712446 4.041700 2.794876 0.000000 3.270222 4.167499 5.178122 5.080155 3.961842 4.359638 6.087371 5.912009 3.957919 2.596365 3.291056 2.912040 3.215374 4.553952 4.107467 2.615533 5.027672 5.473162 3.287595 6.725469 3.337524 4.339958 3.252533 6.765504 7.400456 7.220200 2.327877 3.530492 1.101314 4.423163 4.052770 3.413542 1.768662 0.000000 3.872444 5.074419 6.096690 5.762292 4.406618 5.360848 7.122210 6.523070 4.071416 3.129908 4.539944 4.583054 4.192212 5.523268 4.567550 3.968680 6.033396 6.175700 4.138713 7.285308 4.392056 5.120342 3.473122 7.103373 7.816910 8.019952 2.477114 2.449863 1.534351 3.395530 2.942770 1.531146 2.161886 2.210148 0.000000 3.824462 5.136497 5.834792 5.157154 3.822045 5.708327 6.907243 5.693626 3.176561 4.102848 5.916773 5.892103 5.941695 6.571700 6.298644 5.924622 6.749748 7.300890 6.265805 8.151953 6.514173 7.233094 5.598789 7.692936 8.768738 8.869580 2.995507 2.181611 2.749740 2.417223 3.055462 1.106643 2.662003 3.807169 2.153637 0.000000 4.745455 5.936473 6.879669 6.461874 5.136325 6.249026 7.901635 7.139033 4.704848 4.184903 5.893404 6.172849 5.606005 6.481424 5.622088 5.771041 6.890878 6.908371 5.871264 7.734750 6.315250 6.682753 4.997821 7.303718 8.153361 8.608657 3.485864 2.226090 3.422744 2.744762 2.433059 1.102952 3.836333 4.314787 2.207806 1.767951 0.000000 4.745834 5.985287 6.912595 6.443184 5.086456 6.337154 7.955810 7.099069 4.592504 4.174494 5.440208 5.395199 4.967357 6.526779 5.339489 4.502137 7.058346 7.179009 4.414887 8.334283 4.440994 5.421174 3.718732 8.189387 8.839624 9.061473 3.487832 3.442371 2.226092 4.282772 3.963819 2.207037 2.475650 2.687279 1.103663 2.474907 2.633151 0.000000 4.381406 5.432336 6.600938 6.463979 5.155485 5.513434 7.566032 7.315509 4.971459 3.023191 4.166199 4.427841 3.524815 5.161065 3.690047 3.405697 5.865353 5.617414 3.395643 6.772075 3.842566 4.271982 2.587857 6.687244 7.182598 7.574552 2.817131 2.773875 2.168510 3.842132 2.850573 2.160248 3.067269 2.477609 1.105433 3.061314 2.490873 1.774054 0.000000 C12H20BN2O4(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 0 246.9504 AuxInfo=1/0/N:32,35,28,29,3,4,1,27,2,5;19,20,11,13,14,15,17,16,18/E:(1,2)(3,4)(5,6)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.4;3.3,4.3,5.3,6.1,7.1/rA:39nC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHHB4CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s11;s11;s11;s13;s13;s14;s14;s16;s18;s19;s19;s19;s20;s20;s20;s1s10;s27;s27;s28;s28;s28;s29;s29;s29s32;s32;s32;s35;s35;/rC:2.1464,-.3606,-.1678;1.9394,-1.6437,-.4957;3.1052,-2.245,-.9183;4.0781,-1.2986,-.853;3.4596,-.1543,-.3909;1.0062,-2.0948,-.4172;3.1473,-3.2842,-1.228;5.1354,-1.3428,-1.0933;3.8997,.7433,-.2319;-.0294,.1382,.3217;-1.4577,-.5739,-.7638;-.8049,-.5321,-1.6345;-2.3555,.5645,-.5381;-1.4992,-1.8479,-.06;-3.1207,.7177,.3799;-2.1783,1.4807,-1.5089;-.5982,-2.6763,-.1444;-2.5733,-2.0551,.6814;-2.8873,2.6948,-1.3503;-2.615,-3.2566,1.4316;-2.6324,3.3151,-2.2168;-3.9722,2.5172,-1.3146;-2.5863,3.2033,-.4223;-1.7586,-3.3163,2.1185;-3.5526,-3.2267,1.9966;-2.5962,-4.1338,.7689;1.0972,.7201,.3916;1.3892,1.2168,1.9401;1.0619,2.1147,-.4702;2.2543,.7425,2.436;.5184,.9903,2.5778;1.562,2.7439,1.8195;2.0554,2.352,-.9034;.3497,2.1216,-1.3103;.7319,3.161,.6024;2.6227,2.9873,1.6186;1.2867,3.2935,2.7352;.9241,4.2022,.2906;-.3411,3.0966,.8601; 0.3860109 0.2945239 0.2033160 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= 385 385 385 385 385 MxSgAt= 39 MxSgA2= 39. 1 open 1 1 1 -903.617271446007 -903.617271446 1 0.7569 8.946262635216e+02 -5.089636163787e+03 1.799305653186e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145421808 LenY= 3145273142 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. 0.7569 Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 11784 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3145728000 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= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.21D-14 1.00D-09 XBig12= 1.68D+02 5.33D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.21D-14 1.00D-09 XBig12= 2.11D+01 7.87D-01. 117 vectors produced by pass 2 Test12= 4.21D-14 1.00D-09 XBig12= 5.45D-01 1.82D-01. 117 vectors produced by pass 3 Test12= 4.21D-14 1.00D-09 XBig12= 1.22D-02 1.62D-02. 117 vectors produced by pass 4 Test12= 4.21D-14 1.00D-09 XBig12= 1.39D-04 1.14D-03. 117 vectors produced by pass 5 Test12= 4.21D-14 1.00D-09 XBig12= 1.31D-06 9.91D-05. 117 vectors produced by pass 6 Test12= 4.21D-14 1.00D-09 XBig12= 1.19D-08 7.49D-06. 68 vectors produced by pass 7 Test12= 4.21D-14 1.00D-09 XBig12= 8.39D-11 6.27D-07. 10 vectors produced by pass 8 Test12= 4.21D-14 1.00D-09 XBig12= 6.52D-13 8.83D-08. 3 vectors produced by pass 9 Test12= 4.21D-14 1.00D-09 XBig12= 6.24D-15 6.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.32D-15 Solved reduced A of dimension 900 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.707 5.484 191.761 -2.170 6.265 134.345 199.649 2.180 189.778 -10.458 6.435 155.192 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 C N C C N H H H H H C H C C O O O O C C H H H H H H B C C H H C H H C H H H H 13 14 13 13 14 1 1 1 1 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 11 13 13 1 1 13 1 1 13 1 1 1 1 -0.00110 0.00393 -0.00022 0.00090 0.00717 -0.00002 -0.00001 0.00013 -0.00002 0.03035 0.16114 -0.00938 -0.04249 -0.03776 0.02893 -0.00039 0.02690 0.01120 -0.00148 -0.00142 0.00001 0.00068 0.00080 0.00095 0.00003 0.00100 0.04189 0.00481 -0.00276 0.00143 0.00233 0.00316 0.00220 0.00098 0.00017 0.00001 0.00022 -0.00009 -0.00004 -1.23898 1.27101 -0.25165 1.00941 2.31620 -0.08795 -0.04962 0.60278 -0.08186 135.68030 181.15732 -41.92064 -47.77136 -42.44991 -17.54016 0.23886 -16.30609 -6.79021 -1.66535 -1.59802 0.05839 3.03595 3.57885 4.25181 0.11765 4.45687 60.09180 5.40859 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Gaussian 16 22-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 111 C1[X(C12H20BN2O4)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprintgfinput 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 0 246.9504 AuxInfo=1/0/N:32,35,28,29,3,4,1,27,2,5;19,20,11,13,14,15,17,16,18/E:(1,2)(3,4)(5,6)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.4;3.3,4.3,5.3,6.1,7.1/rA:39nC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHHB4CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s11;s11;s11;s13;s13;s14;s14;s16;s18;s19;s19;s19;s20;s20;s20;s1s10;s27;s27;s28;s28;s28;s29;s29;s29s32;s32;s32;s35;s35;/rC:-2.3259,-.3375,-.0165;-2.3102,.9242,-.4687;-3.5566,1.3112,-.911;-4.3827,.2478,-.7291;-3.5993,-.7477,-.1806;-1.4501,1.508,-.4601;-3.7522,2.2993,-1.3149;-5.4391,.1188,-.9412;-3.9037,-1.6789,.0744;-.0936,-.4745,.4532;1.2005,.3238,-.7357;.5467,.1064,-1.579;2.2557,-.6493,-.4312;1.0701,1.6529,-.1554;3.0494,-.6036,.4741;2.1963,-1.6708,-1.3067;.0585,2.3337,-.2901;2.1151,2.0802,.5315;3.0744,-2.7515,-1.0564;1.996,3.3424,1.1648;2.8973,-3.4824,-1.8534;4.123,-2.42,-1.0694;2.8641,-3.2055,-.0765;1.1509,3.3466,1.868;2.9371,3.4998,1.7022;1.8412,4.14,.4239;-1.1239,-1.2002,.6101;-1.3172,-1.5813,2.2062;-.9027,-2.6524,-.1184;-2.2334,-1.1882,2.681;-.4778,-1.1736,2.794;-1.2712,-3.1219,2.2338;-1.8588,-3.0684,-.4981;-.2103,-2.6398,-.9747;-.4093,-3.5333,1.037;-2.2891,-3.5308,2.0878;-.9054,-3.5361,3.1883;-.4551,-4.6163,.8295;.6474,-3.2935,1.2559; chk=81_2COOME_TS.chk Mem=24000MB 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 12 14 12 12 14 1 1 1 1 1 12 1 12 12 16 16 16 16 12 12 1 1 1 1 1 1 11 12 12 1 1 12 1 1 12 1 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 1 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 3 0 0 1 1 0 1 1 0 1 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "81_2COOME_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 984 A 869 A 869 1309 984 72 71 1492.1174481208 39 39 39 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 -0.0304724878 0.000000 1.340442 0.000000 2.243510 1.378058 0.000000 2.254143 2.195652 1.358831 0.000000 1.347920 2.130803 2.185077 1.380450 0.000000 2.090349 1.039460 2.163166 3.203200 3.128135 0.000000 3.267026 2.164821 1.085254 2.224773 3.254942 2.580000 0.000000 3.279588 3.265305 2.228564 1.085153 2.171230 4.251244 2.782096 0.000000 2.072935 3.100078 3.167368 2.141771 1.012293 4.057299 4.216569 2.573068 0.000000 2.285285 2.778441 4.128283 4.507391 3.573052 2.569958 4.919968 5.556197 4.013870 0.000000 3.659235 3.571642 4.861694 5.583773 4.949228 2.916181 5.363509 6.645974 5.542578 1.930145 0.000000 3.300029 3.172289 4.328431 5.004173 4.458097 2.684017 4.833133 6.019720 5.072176 2.208456 1.089033 0.000000 4.610819 4.829529 6.152786 6.705373 5.861185 4.288104 6.750539 7.749832 6.265261 2.516272 1.467351 2.192968 0.000000 3.938778 3.472130 4.700506 5.660160 5.250481 2.542782 5.001736 6.733603 5.991053 2.500091 1.456063 2.166229 2.604176 0.000000 5.404156 5.652249 7.016010 7.576881 6.682440 5.057378 7.608468 8.635960 7.047114 3.145681 2.396243 3.314023 1.204857 3.066773 0.000000 4.887921 5.267279 6.491910 6.877354 5.975710 4.910956 7.151640 7.850835 6.254365 3.125915 2.301308 2.439986 1.346555 3.693273 2.244486 0.000000 3.591085 2.762116 3.807913 4.926310 4.784058 1.728244 3.946232 5.962687 5.650953 2.908966 2.354218 2.619298 3.707571 1.226842 4.261115 4.651814 0.000000 5.086070 4.681860 5.902598 6.867958 6.415537 3.744560 6.154866 7.942429 7.110978 3.378042 2.351001 3.287929 2.897786 1.321499 2.842341 4.177972 2.229116 0.000000 6.005923 6.545968 7.777999 8.044346 7.022849 6.242601 8.495867 8.985082 7.150003 4.183200 3.615529 3.850954 2.340999 4.922141 2.637544 1.414818 5.961739 5.175658 0.000000 5.797859 5.201759 6.266204 7.338302 7.060166 4.228557 6.346480 8.372958 7.823549 4.409214 3.654580 4.483355 4.306776 2.335425 4.142112 5.592812 2.624456 1.417105 6.575099 0.000000 6.367524 6.960816 8.094428 8.256932 7.244481 6.763500 8.827986 9.126686 7.295353 4.828298 4.314571 4.298784 3.234239 5.708983 3.705104 2.017976 6.658033 6.102632 1.095784 7.516561 0.000000 6.858088 7.275342 8.539573 8.920820 7.951180 6.845463 9.184291 9.894282 8.141613 4.886982 4.022567 4.408217 2.651315 5.171431 2.614250 2.080864 6.302803 5.181366 1.099907 6.536093 1.801617 0.000000 5.929976 6.631851 7.894492 8.054071 6.915757 6.401286 8.695514 8.985691 6.939514 4.060350 3.957024 4.312331 2.651372 5.179568 2.665954 2.077135 6.212866 5.372999 1.100153 6.720741 1.798629 1.785361 0.000000 5.404829 4.827730 5.833176 6.853348 6.597338 3.945356 5.938653 7.857356 7.349954 4.260492 3.989863 4.769320 4.740773 2.639946 4.599090 6.028744 2.622357 2.078396 7.031325 1.099411 7.970836 7.121517 7.046025 0.000000 6.736257 6.235345 7.333904 8.370529 8.019375 5.281110 7.435712 9.411610 8.732948 5.151681 4.364095 5.291062 4.714956 3.216642 4.284644 6.027958 3.689848 2.015227 6.834264 1.095106 7.835431 6.643157 6.937511 1.800401 0.000000 6.132418 5.326497 6.238586 7.430718 7.338547 4.306012 6.139788 8.428271 8.184457 5.003812 4.039587 4.685902 4.882718 2.667554 4.895288 6.073395 2.636345 2.080713 7.155792 1.099599 8.025099 7.104252 7.433219 1.786431 1.801360 0.000000 1.606727 2.661636 3.813039 3.809240 2.637758 2.930185 4.781270 4.771542 2.871154 1.269966 3.088181 3.048032 3.579020 3.679661 4.217931 3.862526 3.833712 4.610695 4.775905 5.538588 5.239004 5.642598 4.516300 5.237423 6.306638 6.110989 0.000000 2.739505 3.797214 4.806115 4.621622 3.405887 4.082929 5.778152 5.457756 3.353297 2.407350 4.315463 4.544284 4.537626 4.662209 4.798271 4.969194 4.842701 5.290722 5.594628 6.025242 6.152773 6.405394 5.033137 5.521772 6.646016 6.773839 1.652313 0.000000 2.719282 3.859557 4.835513 4.571097 3.302052 4.210164 5.837062 5.379211 3.160831 2.392637 3.696344 3.441709 3.753102 4.735971 4.490909 3.461138 5.080897 5.650474 4.087401 6.781338 4.258995 5.120218 3.807469 6.644705 7.477178 7.345783 1.639722 2.592909 0.000000 2.829935 3.793227 4.571671 4.279077 3.201339 4.212929 5.516961 5.010520 3.134550 3.170347 5.074575 5.249028 5.488862 5.198989 5.754980 5.979622 5.146266 5.849066 6.677116 6.380556 7.221323 7.482399 6.136596 5.716498 7.047546 7.077113 2.349355 1.104215 3.428014 0.000000 3.466021 4.289963 5.420378 5.448040 4.332847 4.327293 6.298123 6.343237 4.403239 2.473046 4.185470 4.670301 4.260190 4.368546 4.260114 4.920734 4.701206 4.736000 5.471150 5.400749 6.190339 6.135737 4.851514 4.893159 5.890175 6.263379 2.277607 1.102799 3.293886 1.759220 0.000000 3.732127 4.975345 5.896224 5.460339 4.109283 5.359541 6.938201 6.160718 3.698034 3.400873 5.176902 5.316393 5.065045 5.829968 5.301535 5.163698 6.156500 6.436378 5.463154 7.321471 5.849016 6.364050 4.737658 6.916836 7.863768 8.105438 2.520092 1.541594 2.426688 2.205726 2.176978 0.000000 2.812027 4.018125 4.715296 4.173812 2.918173 4.594693 5.750161 4.813879 2.537736 3.278541 4.574132 4.127171 4.773340 5.566521 5.577686 4.364679 5.736017 6.584814 4.974722 7.662992 4.962680 6.043898 4.743674 7.470524 8.425061 8.154770 2.293097 3.133438 1.109598 3.712446 4.041700 2.794876 0.000000 3.270222 4.167499 5.178122 5.080155 3.961842 4.359638 6.087371 5.912009 3.957919 2.596365 3.291056 2.912040 3.215374 4.553952 4.107467 2.615533 5.027672 5.473162 3.287595 6.725469 3.337524 4.339958 3.252533 6.765504 7.400456 7.220200 2.327877 3.530492 1.101314 4.423163 4.052770 3.413542 1.768662 0.000000 3.872444 5.074419 6.096690 5.762292 4.406618 5.360848 7.122210 6.523070 4.071416 3.129908 4.539944 4.583054 4.192212 5.523268 4.567550 3.968680 6.033396 6.175700 4.138713 7.285308 4.392056 5.120342 3.473122 7.103373 7.816910 8.019952 2.477114 2.449863 1.534351 3.395530 2.942770 1.531146 2.161886 2.210148 0.000000 3.824462 5.136497 5.834792 5.157154 3.822045 5.708327 6.907243 5.693626 3.176561 4.102848 5.916773 5.892103 5.941695 6.571700 6.298644 5.924622 6.749748 7.300890 6.265805 8.151953 6.514173 7.233094 5.598789 7.692936 8.768738 8.869580 2.995507 2.181611 2.749740 2.417223 3.055462 1.106643 2.662003 3.807169 2.153637 0.000000 4.745455 5.936473 6.879669 6.461874 5.136325 6.249026 7.901635 7.139033 4.704848 4.184903 5.893404 6.172849 5.606005 6.481424 5.622088 5.771041 6.890878 6.908371 5.871264 7.734750 6.315250 6.682753 4.997821 7.303718 8.153361 8.608657 3.485864 2.226090 3.422744 2.744762 2.433059 1.102952 3.836333 4.314787 2.207806 1.767951 0.000000 4.745834 5.985287 6.912595 6.443184 5.086456 6.337154 7.955810 7.099069 4.592504 4.174494 5.440208 5.395199 4.967357 6.526779 5.339489 4.502137 7.058346 7.179009 4.414887 8.334283 4.440994 5.421174 3.718732 8.189387 8.839624 9.061473 3.487832 3.442371 2.226092 4.282772 3.963819 2.207037 2.475650 2.687279 1.103663 2.474907 2.633151 0.000000 4.381406 5.432336 6.600938 6.463979 5.155485 5.513434 7.566032 7.315509 4.971459 3.023191 4.166199 4.427841 3.524815 5.161065 3.690047 3.405697 5.865353 5.617414 3.395643 6.772075 3.842566 4.271982 2.587857 6.687244 7.182598 7.574552 2.817131 2.773875 2.168510 3.842132 2.850573 2.160248 3.067269 2.477609 1.105433 3.061314 2.490873 1.774054 0.000000 C12H20BN2O4(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 0 246.9504 AuxInfo=1/0/N:32,35,28,29,3,4,1,27,2,5;19,20,11,13,14,15,17,16,18/E:(1,2)(3,4)(5,6)(9,10);(1,2)(4,5)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.4;3.3,4.3,5.3,6.1,7.1/rA:39nC3NC3C3NHHHHHC3HC3C3O1OO1OCCHHHHHHB4CCHHCHHCHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;;s11;s11;s11;s13;s13;s14;s14;s16;s18;s19;s19;s19;s20;s20;s20;s1s10;s27;s27;s28;s28;s28;s29;s29;s29s32;s32;s32;s35;s35;/rC:2.1464,-.3606,-.1678;1.9394,-1.6437,-.4957;3.1052,-2.245,-.9183;4.0781,-1.2986,-.853;3.4596,-.1543,-.3909;1.0062,-2.0948,-.4172;3.1473,-3.2842,-1.228;5.1354,-1.3428,-1.0933;3.8997,.7433,-.2319;-.0294,.1382,.3217;-1.4577,-.5739,-.7638;-.8049,-.5321,-1.6345;-2.3555,.5645,-.5381;-1.4992,-1.8479,-.06;-3.1207,.7177,.3799;-2.1783,1.4807,-1.5089;-.5982,-2.6763,-.1444;-2.5733,-2.0551,.6814;-2.8873,2.6948,-1.3503;-2.615,-3.2566,1.4316;-2.6324,3.3151,-2.2168;-3.9722,2.5172,-1.3146;-2.5863,3.2033,-.4223;-1.7586,-3.3163,2.1185;-3.5526,-3.2267,1.9966;-2.5962,-4.1338,.7689;1.0972,.7201,.3916;1.3892,1.2168,1.9401;1.0619,2.1147,-.4702;2.2543,.7425,2.436;.5184,.9903,2.5778;1.562,2.7439,1.8195;2.0554,2.352,-.9034;.3497,2.1216,-1.3103;.7319,3.161,.6024;2.6227,2.9873,1.6186;1.2867,3.2935,2.7352;.9241,4.2022,.2906;-.3411,3.0966,.8601; 0.3860109 0.2945239 0.2033160 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= 978 978 978 978 978 MxSgAt= 39 MxSgA2= 39. 1 open 1 1 1 -904.152509378035 -904.380976017439 -0.228466639404 -904.617336684582 -0.236360667143 -904.617661830609 -0.000325146027 -904.617714042248 -0.000052211639 -904.617727160191 -0.000013117943 -904.617727945202 -0.000000785011 -904.617728211661 -0.000000266459 -904.617728265470 -0.000000053809 -904.617728293742 -0.000000028272 -904.617728305221 -0.000000011479 -904.617728307403 -0.000000002183 -904.617728307727 -0.000000000324 -904.617728307770 -0.000000000043 -904.617728308 14 0.7569 9.000424358159e+02 -5.096779937289e+03 1.800032797532e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3143770306 LenY= 3142801066 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. 0.7569 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 C N C C N H H H H H C H C C O O O O C C H H H H H H B C C H H C H H C H H H H 13 14 13 13 14 1 1 1 1 1 13 1 13 13 17 17 17 17 13 13 1 1 1 1 1 1 11 13 13 1 1 13 1 1 13 1 1 1 1 -0.00023 0.00288 -0.00020 0.00074 0.00608 -0.00001 -0.00001 0.00016 -0.00003 0.03377 0.07046 -0.00928 -0.03044 -0.02955 0.00846 -0.00323 0.00826 0.00477 -0.00114 -0.00109 0.00000 0.00075 0.00090 0.00107 0.00002 0.00106 0.02536 0.00406 -0.00167 0.00162 0.00252 0.00248 0.00244 0.00098 0.00009 0.00003 0.00027 -0.00010 -0.00004 -0.26257 0.93125 -0.22994 0.83698 1.96410 -0.05154 -0.05577 0.70604 -0.12369 150.93218 79.21306 -41.46344 -34.22568 -33.22256 -5.12805 1.95647 -5.00939 -2.89394 -1.27972 -1.22934 0.02154 3.34968 4.03943 4.78335 0.09635 4.74128 36.37099 4.56108 -1.88166 7.23023 11.27635 2.78261 10.91718 4.39785 0.10657 0.12198 1.22773 -0.44458 -0.18171 -0.09369 0.33229 -0.08205 0.29865 0.70084 -0.01839 -0.01990 0.25193 -0.04414 53.85636 28.26519 -14.79519 -12.21257 -11.85464 -1.82982 0.69812 -1.78748 -1.03263 -0.45663 -0.43866 0.00769 1.19525 1.44137 1.70682 0.03438 1.69181 12.97807 1.62751 -0.67142 2.57992 4.02368 0.99291 3.89552 1.56926 0.03803 0.04352 0.43808 -0.15864 -0.06484 -0.08758 0.31063 -0.07670 0.27918 0.65515 -0.01719 -0.01860 0.23551 -0.04126 50.34556 26.42263 -13.83072 -11.41646 -11.08185 -1.71053 0.65261 -1.67095 -0.96531 -0.42687 -0.41006 0.00719 1.11733 1.34741 1.59555 0.03214 1.58152 12.13206 1.52141 -0.62765 2.41174 3.76139 0.92818 3.64158 1.46697 0.03555 0.04069 0.40953 -0.14829 -0.06061 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 0.002794 0.004298 0.001879 0.001476 0.007820 0.005431 0.000908 0.001079 0.002846 0.040050 0.218742 0.002420 -0.003007 -0.009073 0.119155 0.028372 -0.067072 -0.042990 -0.001172 -0.002071 -0.001172 0.000359 -0.001500 -0.001413 -0.000279 -0.001263 0.083334 0.001011 0.000302 0.000352 -0.002210 -0.002990 0.000669 -0.001775 -0.001165 0.000240 -0.000883 -0.000772 -0.001494 0.000479 -0.001122 -0.000452 0.000078 -0.005396 0.000359 -0.000026 -0.000489 -0.001136 -0.015685 -0.247586 -0.043484 0.007745 0.012063 -0.094673 -0.008729 -0.001157 -0.043052 0.002687 -0.000009 0.001944 0.001087 0.003183 0.000374 0.000027 0.002979 -0.021517 -0.004630 0.002801 -0.001100 -0.003591 0.006141 0.000664 0.002773 0.003466 0.000762 0.000712 0.001962 0.003577 -0.003273 -0.003176 -0.001427 -0.001553 -0.002425 -0.005790 -0.000882 -0.000590 -0.001710 -0.024365 0.028845 0.041064 -0.004739 -0.002990 -0.024482 -0.019643 0.068229 0.086042 -0.001514 0.002080 -0.000773 -0.001446 -0.001683 0.001039 0.000252 -0.001716 -0.061818 0.003619 -0.003103 0.000748 0.005801 -0.003151 -0.001333 -0.000998 -0.002302 -0.001002 0.000171 -0.001190 -0.002083 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 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5.03746 5.04434 5.05734 5.06087 5.06159 5.07368 5.08647 5.08867 5.10126 5.10589 5.12333 5.13137 5.14161 5.16051 5.16782 5.16976 5.17780 5.18183 5.18574 5.19023 5.20498 5.22421 5.24472 5.24620 5.27133 5.27777 5.29347 5.30049 5.31004 5.31565 5.32977 5.33643 5.34193 5.35243 5.35380 5.36198 5.37889 5.38449 5.42041 5.42519 5.44686 5.44875 5.45984 5.47102 5.48102 5.49939 5.50113 5.51123 5.51698 5.52916 5.54428 5.56059 5.56725 5.59246 5.60645 5.61128 5.61402 5.62623 5.63013 5.63978 5.64836 5.65595 5.66436 5.67708 5.68182 5.68712 5.69340 5.70129 5.70831 5.71468 5.76552 5.78013 5.79428 5.79974 5.80716 5.81668 5.83147 5.86662 5.89619 5.91154 5.94141 5.95142 5.96298 5.96921 6.05314 6.08807 6.15857 6.18372 6.24440 6.26039 6.28970 6.32391 6.34852 6.36153 6.36864 6.46567 6.48895 6.49898 6.53153 6.59027 6.63193 6.67052 6.74110 6.80144 6.81832 6.84257 6.85881 6.86506 6.91525 6.93741 6.96350 7.00547 7.04200 7.05436 7.06779 7.15663 7.20892 7.26090 7.29870 7.37087 7.49413 7.56430 7.59859 7.60467 15.81341 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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)|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) GINC-BERON215 GRUFOR 2024-09-22T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-904.6177283 S2=0.756946 S2-1=0. S2A=0.750038 RMSD=4.453e-09 Dipole=-1.8840922,0.8495886,-1.0059897 Quadrupole=8.8589058,-0.2372934,-8.6216124,-0.3129674,1.8703645,3.1974181 PG=C01 [X(C12H20B1N2O4)] 0 -2.3258674985 -0.3375422655 -0.0164959218 0 -2.3101723229 0.9242249727 -0.4686920556 0 -3.5566324114 1.3112432324 -0.9109577195 0 -4.382742942 0.2478118708 -0.7290867449 0 -3.599334182 -0.7477158091 -0.1805990448 0 -1.4501475451 1.5079712799 -0.4600639232 0 -3.7521774962 2.2993479845 -1.3149224465 0 -5.4391247221 0.1188476826 -0.9411778727 0 -3.9037101098 -1.6788917043 0.0743592477 0 -0.0935664461 -0.4745442144 0.4531754826 0 1.2005081522 0.3238422048 -0.735694194 0 0.5466922162 0.106373035 -1.5790358792 0 2.2556631625 -0.6493357922 -0.4312409452 0 1.0701493139 1.6528753028 -0.1553528643 0 3.0493986608 -0.6035624985 0.4740592882 0 2.1962732946 -1.6707670572 -1.3066622247 0 0.0585155696 2.3337360559 -0.2901382621 0 2.115100929 2.0802192214 0.5315329107 0 3.0743567401 -2.7515271935 -1.0563862376 0 1.9959516753 3.3423514046 1.1647872052 0 2.8972703657 -3.4823652184 -1.8534170373 0 4.1230249697 -2.4199846445 -1.0693906986 0 2.8641332419 -3.2054510289 -0.0765417859 0 1.1508607157 3.3466418595 1.8679995549 0 2.9370591668 3.4997612448 1.7021841044 0 1.8411590253 4.1400107339 0.423911414 0 -1.1239027699 -1.2002059803 0.6101337465 0 -1.3171809576 -1.5812713447 2.2062454437 0 -0.9027298641 -2.6524476529 -0.1184031217 0 -2.2333565206 -1.1881652791 2.6809874988 0 -0.4778319545 -1.1736282061 2.7940250901 0 -1.2711988284 -3.1219335477 2.2337509201 0 -1.8587792227 -3.0683563973 -0.4981363094 0 -0.2103265848 -2.6398472683 -0.9747393584 0 -0.4092755293 -3.5332761454 1.036966135 0 -2.2891278591 -3.5308159559 2.0878238151 0 -0.9054422095 -3.5361434054 3.1882952436 0 -0.4551475202 -4.6162890802 0.8294805805 0 0.6473958077 -3.2934681858 1.2558742961