Gaussian 16 GINC-BERON207 GRUFOR coments ES64L-G16RevC.02 24-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 68 69 362 (5D, 7F) def2SVP 114 114 C1[X(C11H22BN4O2)] C1[X(C11H22BN4O2)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 230.9543 0 2 AuxInfo=1/0/N:23,24,33,34,3,4,1,31,2,5,22,32;10,18,13,15,17,16/E:(1,2,3,4)(5,6)(9,10)(11,12);/CRV:5.3,6.3,7.3;1.3,3.3,4.3,5.1/rA:40nC3NC3C3NHHHHC3HHC3HC3OO1CHHHNCCHHHHHHBNCCHHHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;;s22;s22;s23;s23;s23;s24;s24;s24;s1s22;s31;s32;s32;s33;s33;s33;s34;s34;s34;/rC:-2.0616,.3649,.1594;-3.2999,.395,-.4907;-3.8153,1.6855,-.4775;-2.8895,2.4921,.0897;-1.8202,1.6993,.4599;-3.8748,-.4327,-.5533;-4.7805,1.9315,-.9095;-2.8951,3.5692,.2277;-.9519,1.9977,.8805;.7403,.4278,-1.7117;1.0242,-.6476,-1.6882;-.2037,.6867,-2.201;1.4241,1.3817,-1.0595;1.0564,2.4016,-.9506;2.7323,1.1767,-.4028;3.4316,.1748,-.9555;3.147,1.8504,.5075;4.6338,-.1839,-.3044;4.4338,-.5425,.7178;5.0812,-.9879,-.8995;5.3203,.6725,-.242;-1.2902,-2.0622,-.277;-.5907,-3.2621,.1131;-1.6748,-2.08,-1.6684;-1.1021,-4.1551,-.2865;.4532,-3.2968,-.2619;-.555,-3.3516,1.207;-.8052,-2.251,-2.3366;-2.4034,-2.8867,-1.8822;-2.1238,-1.125,-1.9659;-1.1642,-.8279,.4797;-.0891,-.6782,1.453;1.2549,-1.0609,1.0933;-.2371,-.1932,2.7998;1.9717,-.3477,1.5441;1.5139,-2.0848,1.4316;1.2656,-1.0023,.0011;.0251,-.9642,3.5523;.4169,.6798,3.0079;-1.277,.1057,2.9896; /NFS_R1/Userdata/grufor/SOFTWARE/g16/g16 Output=85_COOMe_a.log chk=85_COOMe_a.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=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=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=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 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 12 14 12 12 14 1 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 14 12 12 1 1 1 1 1 1 11 14 12 12 1 1 1 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 2 0 0 1 1 1 1 1 1 3 2 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 1 2 2 3 3 4 4 5 10 10 10 11 13 13 15 15 16 18 18 18 22 22 22 23 23 23 24 24 24 31 32 32 33 33 33 34 34 34 2 5 31 3 6 4 7 5 8 9 11 12 13 37 14 15 16 17 18 19 20 21 23 24 31 25 26 27 28 29 30 32 33 34 35 36 37 38 39 40 1.3989 1.3889 1.5267 1.3897 1.0097 1.3526 1.0857 1.3816 1.0859 1.0099 1.1125 1.0943 1.3427 1.7429 1.0896 1.4782 1.341 1.206 1.4134 1.1016 1.0957 1.0994 1.4427 1.4437 1.4532 1.1038 1.1098 1.0982 1.11 1.1078 1.0964 1.4579 1.443 1.4391 1.1071 1.109 1.0938 1.1088 1.1105 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 12 10 10 10 14 13 13 16 15 16 16 16 19 19 20 23 23 24 22 22 22 25 25 26 22 22 22 28 28 29 1 1 22 31 31 33 32 32 32 35 35 36 32 32 32 38 38 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 11 13 13 13 15 15 15 16 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 5 31 31 3 6 6 4 7 7 5 8 8 4 9 9 12 13 13 37 14 15 15 16 17 17 18 19 20 21 20 21 21 24 31 31 25 26 27 26 27 27 28 29 30 29 30 30 22 32 32 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 103.5168 129.3923 127.0908 110.1085 121.01 123.4131 107.695 122.4345 129.8092 107.4483 129.8852 122.6262 111.0307 121.5585 127.4038 117.2797 123.1256 119.2348 104.6316 122.7967 124.6124 112.5877 112.46 124.2061 123.3112 116.313 110.8303 106.46 111.0778 109.8267 108.3154 110.3322 112.3019 121.5709 122.3735 110.5066 112.9978 110.665 106.7445 108.0453 107.6694 111.9254 111.729 111.093 106.6691 106.9596 108.2128 120.2201 119.558 119.9221 119.548 125.7008 114.7388 109.3077 112.7278 104.1118 108.6228 111.4515 110.5998 112.1134 112.3188 110.5363 106.2705 107.2047 108.1335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 11 11 37 37 33 33 1 1 -1 -2 168.7701 estimate D2E/DX2|estimate D2E/DX2 184.8428 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 5 5 31 31 2 2 31 31 2 2 5 5 1 1 6 6 2 2 7 7 3 3 8 8 12 13 11 11 12 12 10 10 10 10 10 14 14 13 17 15 15 15 24 24 24 31 31 31 23 23 23 31 31 31 23 23 24 24 1 1 22 22 31 31 31 34 34 34 31 31 31 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 11 11 11 13 13 13 13 15 15 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 2 2 2 2 5 5 5 5 31 31 31 31 3 3 3 3 4 4 4 4 5 5 5 5 11 11 13 13 13 13 33 33 33 15 15 15 15 16 16 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 31 31 31 31 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 3 6 3 6 4 9 4 9 22 32 22 32 4 7 4 7 5 8 5 8 1 9 1 9 37 37 14 15 14 15 32 35 36 16 17 16 17 18 18 19 20 21 25 26 27 25 26 27 28 29 30 28 29 30 1 32 1 32 33 34 33 34 35 36 37 35 36 37 38 39 40 38 39 40 -4.5615 -159.2877 175.4008 20.6746 3.5892 -175.5125 -176.3742 4.5241 21.8111 -164.4814 -158.2349 15.4726 3.9688 -178.6225 157.9683 -24.623 -1.6047 176.0902 -178.7574 -1.0626 -1.3182 177.7182 -179.2181 -0.1817 -124.3485 48.7001 -169.7829 9.515 3.1363 -177.5658 58.2545 -55.8464 178.5892 26.201 -155.4844 -154.4382 23.8764 -173.6469 8.021 62.1375 -178.4684 -58.3251 -44.7663 74.7649 -164.4055 156.5932 -83.8756 36.954 -55.4305 64.1255 -174.9211 103.0131 -137.4309 -16.4775 -171.4771 14.8384 32.0377 -141.6469 -127.3567 53.9902 46.3698 -132.2833 142.6146 -96.4811 23.4286 -38.5897 82.3146 -157.7757 116.5577 -123.8575 -2.9903 -62.1522 57.4327 178.2998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 380 A 362 A 604 380 1411.7147554117 40 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. local minimum Step number 45 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00184 0.00317 0.00382 0.00601 0.00862 0.00935 0.01143 0.01316 0.01388 0.01454 0.01576 0.01603 0.01819 0.01847 0.02012 0.02127 0.02236 0.02355 0.02413 0.02460 0.02658 0.03350 0.03731 0.04562 0.05602 0.06394 0.06775 0.07095 0.07238 0.07262 0.07380 0.07456 0.07483 0.07533 0.10261 0.10675 0.10871 0.11767 0.12252 0.13993 0.14685 0.15658 0.15789 0.15924 0.15959 0.15984 0.15999 0.16000 0.16007 0.16014 0.16034 0.16050 0.16057 0.16123 0.16274 0.16328 0.16373 0.18133 0.19182 0.20564 0.22101 0.22998 0.23555 0.23917 0.24457 0.25323 0.25690 0.26866 0.27123 0.28559 0.29841 0.32126 0.32532 0.32594 0.32642 0.32692 0.32737 0.32818 0.32952 0.33219 0.33419 0.33744 0.33763 0.33978 0.34127 0.34160 0.34241 0.34343 0.34542 0.34875 0.35290 0.35312 0.37359 0.37910 0.39082 0.39383 0.39776 0.40342 0.41103 0.42555 0.43318 0.44029 0.46013 0.46755 0.47551 0.47954 0.52875 0.54464 0.57623 0.71083 1.03289 1.37957 1.96385 -7.25299030e-08 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 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 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 2.65294 2.64717 2.87538 2.62203 1.90610 2.55721 2.05218 2.61360 2.05259 1.92640 2.06386 2.06385 2.52016 5.79701 2.06258 2.79991 2.51744 2.29200 2.67987 2.07860 2.07005 2.07693 2.71985 2.71639 2.75610 2.09495 2.09736 2.07494 2.09653 2.09898 2.07583 2.74825 2.71990 2.72166 2.09225 2.09665 2.07530 2.09380 2.09483 2.07414 1.80986 2.21872 2.25425 1.92438 2.12663 2.17321 1.87719 2.13714 2.26877 1.88910 2.26269 2.13140 1.92283 2.11901 2.17221 2.05987 2.11727 2.10596 1.44486 2.12852 2.16193 1.99240 1.98521 2.16419 2.13374 2.03543 1.93015 1.85316 1.93526 1.92128 1.89741 1.92661 1.98311 2.14355 2.15651 1.94243 1.97075 1.92726 1.86109 1.87547 1.88270 1.94648 1.96831 1.93006 1.85318 1.88047 1.88105 2.08608 2.11184 2.08526 2.14224 2.15754 1.98302 1.94102 1.97200 1.92605 1.86212 1.87218 1.88631 1.94307 1.95907 1.92908 1.87217 1.87976 1.87725 2.91454 4.20548 -0.02625 -2.82056 -3.14104 0.34783 -0.00500 -2.77181 3.10904 0.34223 0.35687 -2.78952 -2.75114 0.38565 0.04841 -3.10626 2.83150 -0.32317 -0.05019 3.09478 3.10580 -0.03241 0.03490 2.78788 -3.10977 -0.35679 -1.78477 1.34318 -3.11791 -0.00625 0.00968 3.12134 -0.35728 -2.23271 2.50645 0.07319 -3.07908 -3.09624 0.03468 -3.11992 0.03213 1.10499 -3.09430 -1.00117 -0.96910 1.12331 -3.05049 2.16862 -2.02215 0.08724 -1.01158 1.07185 -3.10374 2.13391 -2.06584 0.04175 -2.50758 0.63874 0.62976 -2.50711 -2.64569 0.52781 0.49110 -2.61858 2.25165 -1.93794 0.17608 -0.91895 1.17465 -2.99451 2.15042 -2.03374 0.06205 -0.96188 1.13715 -3.05025 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00004 0.00003 -0.00003 0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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Displacement|RMS Displacement| 0.000042 0.000007 0.001596 0.000412 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.514499e-08 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 1 1 1 2 2 3 3 4 4 5 10 10 10 11 13 13 15 15 16 18 18 18 22 22 22 23 23 23 24 24 24 31 32 32 33 33 33 34 34 34 2 5 31 3 6 4 7 5 8 9 11 12 13 37 14 15 16 17 18 19 20 21 23 24 31 25 26 27 28 29 30 32 33 34 35 36 37 38 39 40 1.4039 1.4008 1.5216 1.3875 1.0087 1.3532 1.086 1.3831 1.0862 1.0194 1.0921 1.0921 1.3336 3.0676 1.0915 1.4816 1.3322 1.2129 1.4181 1.0999 1.0954 1.0991 1.4393 1.4375 1.4585 1.1086 1.1099 1.098 1.1094 1.1107 1.0985 1.4543 1.4393 1.4402 1.1072 1.1095 1.0982 1.108 1.1085 1.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 12 10 10 10 14 13 13 16 15 16 16 16 19 19 20 23 23 24 22 22 22 25 25 26 22 22 22 28 28 29 1 1 22 31 31 33 32 32 32 35 35 36 32 32 32 38 38 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 11 13 13 13 15 15 15 16 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 5 31 31 3 6 6 4 7 7 5 8 8 4 9 9 12 13 13 37 14 15 15 16 17 17 18 19 20 21 20 21 21 24 31 31 25 26 27 26 27 27 28 29 30 29 30 30 22 32 32 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 103.6971 127.1234 129.1589 110.2587 121.847 124.5156 107.5548 122.4492 129.9908 108.2373 129.6423 122.1201 110.17 121.4105 124.4583 118.022 121.3105 120.6628 82.7843 121.9551 123.8692 114.1559 113.7441 123.999 122.254 116.6218 110.5896 106.1782 110.8823 110.081 108.7138 110.3868 113.624 122.8164 123.5592 111.2933 112.9155 110.4241 106.6324 107.4565 107.8705 111.5251 112.776 110.5841 106.1796 107.7431 107.7762 119.5234 120.9996 119.4765 122.7412 123.6178 113.6187 111.2121 112.987 110.3544 106.6915 107.2678 108.0778 111.3297 112.2466 110.528 107.2672 107.7025 107.5584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 11 37 33 1 -1 166.9909 -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 5 5 31 31 2 2 31 31 2 2 5 5 1 1 6 6 2 2 7 7 3 3 8 8 12 13 11 11 12 12 10 10 10 10 10 14 14 13 17 15 15 15 24 24 24 31 31 31 23 23 23 31 31 31 23 23 24 24 1 1 22 22 31 31 31 34 34 34 31 31 31 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 11 11 11 13 13 13 13 15 15 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 2 2 2 2 5 5 5 5 31 31 31 31 3 3 3 3 4 4 4 4 5 5 5 5 11 11 13 13 13 13 33 33 33 15 15 15 15 16 16 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 31 31 31 31 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 3 6 3 6 4 9 4 9 22 32 22 32 4 7 4 7 5 8 5 8 1 9 1 9 37 37 14 15 14 15 32 35 36 16 17 16 17 18 18 19 20 21 25 26 27 25 26 27 28 29 30 28 29 30 1 32 1 32 33 34 33 34 35 36 37 35 36 37 38 39 40 38 39 -1.5039 -161.606 -179.9686 19.9293 -0.2862 -158.8128 178.135 19.6084 20.4473 -159.8278 -157.6288 22.0961 2.7735 -177.9756 162.2328 -18.5163 -2.8758 177.318 177.9493 -1.8568 1.9997 159.7336 -178.1766 -20.4427 -102.2598 76.9583 -178.6429 -0.3582 0.5546 178.8393 -20.4704 -127.925 143.6092 4.1933 -176.4182 -177.4017 1.9868 -178.7585 1.841 63.311 -177.2902 -57.3628 -55.5255 64.3611 -174.7801 124.253 -115.8605 4.9983 -57.9594 61.4124 -177.8315 122.2641 -118.3642 2.392 -143.6739 36.597 36.0825 -143.6466 -151.587 30.2412 28.138 -150.0337 129.0099 -111.0358 10.0887 -52.6518 67.3026 -171.5729 123.2102 -116.5245 3.555 -55.1114 65.1538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0360464839 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.9543 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4.366193 5.099344 4.546883 2.539850 1.439310 0.000000 3.106478 4.401209 5.070967 4.497821 3.212377 4.871921 6.109691 5.129930 2.969494 5.080186 5.340671 5.773001 4.265293 4.377551 3.668335 4.184572 3.346349 4.334904 3.530924 5.142104 4.872469 3.808692 4.279520 5.072973 5.117773 4.893196 3.672077 5.686284 5.798288 5.125115 2.551200 1.440241 2.409762 0.000000 4.450760 5.796713 6.671336 6.141032 4.763888 6.215120 7.737948 6.791362 4.256479 3.700892 3.448303 4.542580 3.488872 4.210807 2.945968 2.650564 3.471508 3.028263 2.571514 3.403801 4.009889 3.969711 4.196163 5.041682 5.288740 4.176642 3.812518 5.129158 6.014923 5.230640 3.324081 2.109648 1.107173 2.644937 0.000000 4.638426 5.827581 6.911078 6.653771 5.320643 5.978331 7.914131 7.459506 5.113782 4.785374 4.641919 5.355279 4.706705 5.214942 4.488760 4.393815 4.900687 4.774546 4.166936 5.087864 5.737813 3.520493 3.170645 4.812476 4.158164 3.206234 2.474319 4.955218 5.573489 5.328717 3.241551 2.133039 1.109497 2.782997 1.778330 0.000000 4.028417 5.152916 6.272007 6.088843 4.806686 5.352597 7.256633 6.932751 4.605770 3.124355 3.067644 3.595248 3.309815 3.883608 3.546919 3.562113 4.287342 4.438279 4.214448 4.790843 5.371451 2.615306 2.705287 3.570933 3.809499 2.500258 2.669801 3.505549 4.516099 3.995703 2.622466 2.092186 1.098202 3.352829 1.775875 1.786959 0.000000 4.028391 5.231908 5.961137 5.469943 4.244001 5.564454 6.957400 6.097540 4.055753 5.917491 6.053817 6.603067 5.234648 5.422581 4.606984 4.912209 4.340897 4.893225 3.958549 5.559151 5.512270 4.343194 4.470239 5.718395 5.250265 5.055777 3.636038 6.291638 6.365480 5.934837 3.303841 2.112537 2.665193 1.107992 2.935759 2.576742 3.706395 0.000000 3.662496 5.014892 5.502252 4.689392 3.403344 5.630641 6.565202 5.137149 2.834667 4.985836 5.147569 5.829105 4.081239 4.327079 3.134143 3.529658 2.670208 3.426424 2.570067 4.285944 3.871268 4.581039 5.153482 5.735834 6.069374 5.638046 4.610580 6.262049 6.565861 5.653984 3.275980 2.124156 2.755297 1.108537 2.524454 3.263218 3.702300 1.784841 0.000000 2.678592 3.810552 4.310715 3.744298 2.626582 4.318957 5.302380 4.357329 2.618006 5.593495 6.023411 6.195321 4.632398 4.487879 4.137239 4.895875 3.584331 5.077735 4.320422 5.984678 5.442950 3.988457 4.614712 5.156273 5.294661 5.401654 4.079678 5.937753 5.753627 5.097651 2.637586 2.094673 3.356183 1.097590 3.681506 3.743933 4.176604 1.780992 1.779795 0.000000 C11H22BN4O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.9543 AuxInfo=1/0/N:23,24,33,34,3,4,1,31,2,5,22,32;10,18,13,15,17,16/E:(1,2,3,4)(5,6)(9,10)(11,12);/CRV:5.3,6.3,7.3;1.3,3.3,4.3,5.1/rA:40nC3NC3C3NHHHHC3HHC3HC3OO1CHHHNCCHHHHHHBNCCHHHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;;s22;s22;s23;s23;s23;s24;s24;s24;s1s22;s31;s32;s32;s33;s33;s33;s34;s34;s34;/rC:1.5984,-.7111,.2853;2.8972,-1.015,-.1524;3.0675,-2.3896,-.2334;1.8854,-2.9668,.084;.9937,-1.9667,.4267;3.6514,-.3487,-.0842;4.0109,-2.8439,-.5213;1.608,-4.0169,.0958;-.0203,-2.0716,.4221;-1.4015,.8594,-2.4425;-2.3203,1.4381,-2.3252;-.6616,1.2122,-3.1641;-1.176,-.2374,-1.7181;-.2523,-.8113,-1.8111;-2.1179,-.7647,-.7031;-3.2651,-.091,-.6347;-1.8885,-1.7255,.0006;-4.2015,-.5276,.3368;-3.7916,-.4076,1.3504;-5.0876,.1041,.2121;-4.4603,-1.5848,.1839;1.6116,1.8278,-.1429;1.6977,3.12,.4851;2.1835,1.7888,-1.4611;2.7452,3.4813,.5207;1.111,3.8984,-.0455;1.3317,3.0686,1.5191;1.7016,2.526,-2.1359;3.2683,2.0272,-1.4664;2.0567,.7933,-1.9078;1.0041,.672,.5069;-.1644,.8585,1.3523;-1.1036,1.9315,1.1567;-.474,.0194,2.4812;-2.1429,1.5519,1.1167;-1.0718,2.6884,1.9673;-.9065,2.4429,.205;-.5699,.614,3.4111;-1.4251,-.5336,2.3447;.3201,-.7216,2.6392; 0.4981514 0.3413314 0.2770982 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= 379 379 379 379 379 MxSgAt= 40 MxSgA2= 40. 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= 379 379 379 379 379 MxSgAt= 40 MxSgA2= 40. 1 0.7546 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C N C C N H H H H C H H C H C O O C H H H N C C H H H H H H B N C C H H H H H H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 14 13 13 1 1 1 1 1 1 11 14 13 13 1 1 1 1 1 1 0.03911 0.06223 0.00022 -0.01079 0.05473 -0.00010 -0.00073 -0.00012 -0.00349 0.00209 0.00008 0.00045 0.00513 -0.00051 -0.00149 0.00032 0.00168 -0.00003 0.00005 -0.00000 0.00005 0.01865 -0.00350 0.00022 0.00105 0.00175 0.00024 0.00107 0.00008 0.00027 0.00209 0.00782 0.00564 0.00526 0.00133 0.00037 -0.00008 0.00099 -0.00006 0.00007 43.96466 20.10640 0.24594 -12.12681 17.68480 -0.46081 -3.26270 -0.52748 -15.60774 2.35012 0.33872 2.00663 5.76829 -2.27555 -1.67889 -0.19491 -1.01633 -0.03099 0.22733 -0.01141 0.20700 6.02614 -3.93051 0.25077 4.71057 7.84438 1.09473 4.78814 0.35281 1.19060 3.00261 2.52596 6.34330 5.91395 5.95965 1.66170 -0.33805 4.44477 -0.28645 0.30381 15.68769 7.17446 0.08776 -4.32715 6.31038 -0.16443 -1.16421 -0.18822 -5.56923 0.83858 0.12086 0.71601 2.05827 -0.81197 -0.59907 -0.06955 -0.36265 -0.01106 0.08112 -0.00407 0.07386 2.15028 -1.40250 0.08948 1.68085 2.79907 0.39063 1.70853 0.12589 0.42483 1.07141 0.90133 2.26345 2.11025 2.12655 0.59294 -0.12062 1.58600 -0.10221 0.10841 14.66503 6.70677 0.08204 -4.04507 5.89902 -0.15371 -1.08832 -0.17595 -5.20618 0.78392 0.11298 0.66934 1.92409 -0.75904 -0.56002 -0.06501 -0.33901 -0.01034 0.07583 -0.00381 0.06905 2.01010 -1.31108 0.08365 1.57128 2.61660 0.36516 1.59715 0.11768 0.39714 1.00156 0.84257 2.11590 1.97268 1.98793 0.55428 -0.11276 1.48262 -0.09555 0.10134 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 -0.079264 -0.161231 -0.002733 0.006285 -0.137986 -0.000640 0.005500 -0.001390 0.015632 -0.001057 0.002545 0.001174 -0.006073 0.001197 0.002640 0.000508 0.006551 0.000869 0.001101 0.000738 0.000850 0.103644 -0.001575 -0.004390 -0.001903 0.000322 -0.001761 -0.002508 -0.001975 -0.004067 0.004719 -0.017937 0.009613 0.001670 0.003048 0.001765 0.005153 -0.000941 0.000305 -0.002782 -0.224965 -0.235835 -0.019224 0.009808 -0.231336 0.008911 -0.003031 0.004972 -0.014274 -0.000600 -0.002305 -0.004060 -0.013529 0.000985 -0.001179 -0.000386 -0.004044 -0.000464 -0.000550 -0.000340 -0.000406 -0.034982 0.005320 0.001129 0.003999 0.001818 0.003281 0.000092 0.001486 -0.000505 -0.031928 0.050499 -0.004063 -0.004640 -0.001516 -0.000160 -0.002449 -0.001728 -0.001746 -0.004475 0.304228 0.397066 0.021957 -0.016093 0.369323 -0.008272 -0.002470 -0.003583 -0.001358 0.001657 -0.000240 0.002886 0.019602 -0.002181 -0.001462 -0.000122 -0.002507 -0.000406 -0.000552 -0.000398 -0.000443 -0.068662 -0.003745 0.003261 -0.002096 -0.002139 -0.001520 0.002416 0.000489 0.004571 0.027209 -0.032562 -0.005550 0.002969 -0.001531 -0.001605 -0.002705 0.002669 0.001442 0.007257 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 0.031503 0.003495 -0.005970 -0.006480 0.021482 0.024231 -0.004387 -0.002086 0.017030 -0.001015 -0.000875 0.001160 0.007015 0.000916 0.001886 0.000838 0.011146 -0.000170 -0.000227 -0.000246 0.000044 0.098134 -0.004365 0.000341 -0.001091 -0.003212 -0.002237 -0.001254 0.000844 -0.000937 0.018118 0.037866 -0.003997 0.000043 -0.000194 -0.002573 -0.002457 -0.000515 0.000732 -0.000572 0.283716 0.205240 0.025371 -0.004010 0.249409 -0.002696 -0.002767 -0.000460 -0.012054 -0.004422 0.003447 0.006688 0.018516 0.002825 0.001310 0.001735 0.011032 0.000139 -0.000098 0.000197 0.000051 0.073111 -0.000861 -0.003013 -0.000003 0.000190 -0.001126 0.001308 -0.001539 -0.001858 0.071702 0.007890 -0.002343 -0.007659 -0.001663 -0.001398 0.000818 -0.002233 -0.003173 -0.003002 0.060546 0.010204 0.003024 -0.002232 0.044506 -0.007947 0.001553 -0.000273 -0.007660 -0.002968 -0.000308 0.001618 0.013565 0.000845 0.001116 0.002557 0.006707 0.000207 0.000073 -0.000039 -0.000007 0.036669 0.000584 -0.005744 -0.000415 -0.000496 0.002067 -0.003220 -0.003266 -0.006947 0.039596 0.023481 0.000639 -0.001645 -0.000026 0.000809 -0.000232 0.001203 -0.001077 -0.000897 0.2035 0.955 -0.2156 0.8607 -0.2795 -0.4256 0.4667 0.0989 0.8789 -0.2319 -0.2298 0.4617 -31.121 -30.835 61.956 -11.105 -11.003 22.107 -10.381 -10.285 20.666 1 C 13 -0.0227 0.9997 -0.0087 0.9499 0.0189 -0.3119 0.3117 0.0154 0.9501 -0.236 -0.2286 0.4646 -9.102 -8.815 17.917 -3.248 -3.145 6.393 -3.036 -2.94 5.977 2 N 14 0.5889 0.7235 -0.3602 -0.609 0.6902 0.3907 0.5314 -0.0107 0.8471 -0.0256 -0.0122 0.0378 -3.434 -1.643 5.077 -1.225 -0.586 1.812 -1.145 -0.548 1.693 3 C 13 0.2011 0.1284 0.9711 0.7639 0.6 -0.2375 -0.6132 0.7896 0.0226 -0.0172 0.0024 0.0148 -2.311 0.328 1.983 -0.824 0.117 0.708 -0.771 0.109 0.661 4 C 13 0.8537 -0.412 -0.3186 0.3582 0.9085 -0.2153 0.3781 0.0697 0.9231 -0.2414 -0.2334 0.4748 -9.312 -9.002 18.314 -3.323 -3.212 6.535 -3.106 -3.003 6.109 5 N 14 0.7245 -0.6449 -0.2434 0.3147 -0.0046 0.9492 0.6133 0.7642 -0.1996 -0.0213 -0.0091 0.0304 -11.368 -4.87 16.237 -4.056 -1.738 5.794 -3.792 -1.624 5.416 6 H 1 0.3318 0.9207 -0.2056 0.3376 0.0876 0.9372 0.8809 -0.3803 -0.2817 -0.005 -0.0033 0.0083 -2.645 -1.772 4.418 -0.944 -0.632 1.576 -0.882 -0.591 1.474 7 H 1 0.2719 0.0951 0.9576 0.9191 0.2693 -0.2877 -0.2852 0.9584 -0.0142 -0.0037 -0.0019 0.0056 -1.996 -0.991 2.986 -0.712 -0.353 1.066 -0.666 -0.33 0.996 8 H 1 -0.375 0.9191 0.1208 0.4279 0.0561 0.9021 0.8224 0.39 -0.4143 -0.0222 -0.0076 0.0298 -11.86 -4.029 15.889 -4.232 -1.438 5.67 -3.956 -1.344 5.3 9 H 1 0.6595 0.4712 0.5857 -0.5637 0.8255 -0.0294 -0.4973 -0.3107 0.81 -0.0057 2.0E-4 0.0055 -0.766 0.027 0.739 -0.273 0.01 0.264 -0.256 0.009 0.247 10 C 13 -0.5092 -0.5848 0.6315 -0.2455 0.8019 0.5447 0.8249 -0.1224 0.5519 -0.0027 -0.0022 0.005 -1.459 -1.199 2.658 -0.521 -0.428 0.948 -0.487 -0.4 0.886 11 H 1 -0.647 -0.4025 0.6477 -0.3959 0.9032 0.1658 0.6517 0.1492 0.7437 -0.0048 -0.0043 0.0091 -2.561 -2.279 4.84 -0.914 -0.813 1.727 -0.854 -0.76 1.614 12 H 1 -0.1171 0.9521 -0.2827 0.8897 -0.0259 -0.4558 0.4413 0.3048 0.844 -0.0184 -0.0158 0.0342 -2.472 -2.115 4.587 -0.882 -0.755 1.637 -0.824 -0.706 1.53 13 C 13 -0.4825 -0.0619 0.8737 -0.4207 0.8913 -0.1692 0.7682 0.4492 0.4561 -0.0038 4.0E-4 0.0034 -2.028 0.209 1.819 -0.724 0.075 0.649 -0.676 0.07 0.607 14 H 1 -0.0927 0.7252 -0.6822 -0.4772 0.569 0.6697 0.8739 0.3877 0.2933 -0.0025 -0.0014 0.0039 -0.331 -0.194 0.526 -0.118 -0.069 0.188 -0.111 -0.065 0.175 15 C 13 -0.2044 -0.6587 0.7241 0.8207 -0.5186 -0.24 0.5336 0.5452 0.6466 -0.0029 -5.0E-4 0.0035 0.213 0.038 -0.251 0.076 0.014 -0.09 0.071 0.013 -0.084 16 O 17 -0.5818 0.8046 0.1187 -0.3353 -0.3703 0.8663 0.741 0.4642 0.4852 -0.0111 -0.0096 0.0208 0.804 0.698 -1.502 0.287 0.249 -0.536 0.268 0.233 -0.501 17 O 17 0.1407 0.7484 -0.6482 0.0058 0.6541 0.7564 0.99 -0.1102 0.0877 -7.0E-4 -2.0E-4 9.0E-4 -0.091 -0.03 0.121 -0.032 -0.011 0.043 -0.03 -0.01 0.04 18 C 13 0.0646 0.7679 -0.6373 0.1349 0.626 0.768 0.9887 -0.1356 -0.0632 -6.0E-4 -5.0E-4 0.0011 -0.336 -0.272 0.608 -0.12 -0.097 0.217 -0.112 -0.091 0.203 19 H 1 -0.1803 -0.0695 0.9811 0.1935 0.9755 0.1047 0.9644 -0.2088 0.1624 -4.0E-4 -4.0E-4 8.0E-4 -0.23 -0.21 0.44 -0.082 -0.075 0.157 -0.077 -0.07 0.147 20 H 1 -0.0451 0.2107 0.9765 -0.0254 0.9769 -0.212 0.9987 0.0343 0.0387 -4.0E-4 -4.0E-4 9.0E-4 -0.238 -0.217 0.455 -0.085 -0.077 0.162 -0.08 -0.072 0.152 21 H 1 -0.3223 -0.0501 0.9453 -0.4278 0.8985 -0.0982 0.8445 0.436 0.311 -0.0955 -0.0857 0.1812 -3.685 -3.306 6.99 -1.315 -1.18 2.494 -1.229 -1.103 2.332 22 N 14 0.6217 0.2374 0.7464 -0.6494 -0.3766 0.6606 -0.4379 0.8954 0.0799 -0.0043 -0.0032 0.0075 -0.574 -0.434 1.007 -0.205 -0.155 0.359 -0.191 -0.145 0.336 23 C 13 0.8094 0.344 0.4759 -0.5537 0.717 0.4234 -0.1956 -0.6062 0.7709 -0.006 -0.0025 0.0085 -0.807 -0.339 1.146 -0.288 -0.121 0.409 -0.269 -0.113 0.382 24 C 13 0.6308 0.1622 0.7588 0.7559 0.0921 -0.6482 -0.175 0.9824 -0.0645 -0.0022 -0.002 0.0042 -1.167 -1.085 2.252 -0.417 -0.387 0.804 -0.389 -0.362 0.751 25 H 1 0.5646 0.5105 0.6486 -0.5466 -0.3575 0.7572 -0.6185 0.782 -0.0772 -0.0024 -0.002 0.0044 -1.261 -1.09 2.351 -0.45 -0.389 0.839 -0.421 -0.364 0.784 26 H 1 0.8417 0.1314 0.5237 -0.4134 -0.4669 0.7817 -0.3472 0.8745 0.3387 -0.0028 -0.0022 0.005 -1.5 -1.152 2.652 -0.535 -0.411 0.946 -0.5 -0.384 0.884 27 H 1 0.9286 0.371 -0.0037 -0.2916 0.7359 0.6112 0.2295 -0.5665 0.7915 -0.003 -0.0021 0.0051 -1.608 -1.113 2.721 -0.574 -0.397 0.971 -0.536 -0.371 0.908 28 H 1 0.7068 0.3273 0.6271 0.6651 -0.6093 -0.4317 0.2408 0.7223 -0.6484 -0.0029 -0.0017 0.0047 -1.574 -0.933 2.507 -0.562 -0.333 0.895 -0.525 -0.311 0.836 29 H 1 0.583 0.6448 0.4944 0.8091 -0.5159 -0.2813 -0.0737 -0.564 0.8224 -0.0067 -0.0028 0.0095 -3.563 -1.506 5.07 -1.271 -0.538 1.809 -1.189 -0.503 1.691 30 H 1 -0.5577 -0.504 0.6595 -0.5709 0.8097 0.136 0.6025 0.3007 0.7393 -0.0637 -0.0381 0.1017 -10.905 -6.515 17.42 -3.891 -2.325 6.216 -3.637 -2.173 5.811 31 B 11 0.3167 -0.3623 0.8766 0.8643 -0.2705 -0.4241 0.3908 0.8919 0.2274 -0.0394 -0.0337 0.0731 -1.52 -1.298 2.818 -0.542 -0.463 1.006 -0.507 -0.433 0.94 32 N 14 0.1384 -0.0428 0.9895 0.2621 0.965 0.0051 0.9551 -0.2587 -0.1448 -0.0059 -0.0051 0.0111 -0.793 -0.69 1.483 -0.283 -0.246 0.529 -0.264 -0.23 0.495 33 C 13 0.5575 0.5991 0.5746 -0.4904 0.7962 -0.3544 -0.6698 -0.0842 0.7377 -0.0062 -0.0039 0.0101 -0.829 -0.528 1.357 -0.296 -0.188 0.484 -0.276 -0.176 0.453 34 C 13 0.3099 0.1478 0.9392 -0.0132 0.9884 -0.1512 0.9507 -0.0345 -0.3083 -0.0021 -0.0015 0.0036 -1.112 -0.805 1.918 -0.397 -0.287 0.684 -0.371 -0.269 0.64 35 H 1 0.4927 0.3062 0.8146 0.3577 0.782 -0.5103 0.7933 -0.5428 -0.2758 -0.0021 -0.0019 0.004 -1.145 -0.995 2.14 -0.409 -0.355 0.764 -0.382 -0.332 0.714 36 H 1 0.285 0.9583 -0.0229 -0.0871 0.0497 0.995 0.9546 -0.2815 0.0976 -0.0032 -0.0028 0.006 -1.693 -1.487 3.181 -0.604 -0.531 1.135 -0.565 -0.496 1.061 37 H 1 -0.51 0.7453 -0.4296 0.7516 0.6289 0.1989 -0.4184 0.2214 0.8808 -0.0021 -0.002 0.004 -1.104 -1.047 2.151 -0.394 -0.374 0.768 -0.368 -0.349 0.718 38 H 1 0.6858 0.3154 0.6559 -0.3734 0.9261 -0.0549 -0.6248 -0.2073 0.7528 -0.0024 -0.002 0.0044 -1.277 -1.055 2.332 -0.456 -0.377 0.832 -0.426 -0.352 0.778 39 H 1 7.16205323e-01 1.44885491e-01 -4.65403715e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 6 7 6 6 7 1 1 1 1 6 1 1 6 1 6 8 8 6 1 1 1 7 6 6 1 1 1 1 1 1 5 7 6 6 1 1 1 1 1 1 -0.000398634 -0.007367620 0.003018603 -0.002524626 0.000602013 -0.000262777 -0.000927808 0.000777958 -0.000829411 0.001610309 0.000240115 -0.000682318 0.002943386 0.001507081 0.004058334 -0.000359998 -0.000185699 0.000007165 -0.000193775 0.000025191 0.000222386 0.000007494 -0.000088872 0.000324487 -0.000987753 0.001062522 -0.000236663 -0.002855298 0.001726745 0.003317784 0.001070023 0.016394336 -0.009088669 0.000276681 -0.002696810 0.001603199 0.001365099 -0.006290854 -0.007271677 -0.003265020 0.001682157 -0.003128758 0.001488243 0.000169982 -0.001513140 -0.002435105 -0.002093772 0.002320310 0.000585887 0.000111399 0.000941778 0.001476091 0.000260539 0.001177106 -0.000108835 0.000202741 -0.000502117 0.000029089 0.000106612 -0.000170435 0.000129822 0.000038183 -0.000188553 0.003325402 0.000439189 -0.005207007 -0.001770994 -0.000674016 0.001031257 -0.000807937 -0.001305797 -0.000010364 -0.000916326 -0.000123569 0.000938055 -0.000785681 -0.001055974 -0.000783134 0.000523485 0.000349119 0.000487575 -0.000011841 -0.000434100 0.000112007 0.000572763 0.000454255 -0.000241519 -0.000596507 0.000051075 -0.000296904 0.000378723 0.003986144 -0.002013767 -0.000965266 0.002688912 0.006127405 -0.012352786 -0.002763659 0.006325455 -0.000988690 0.001189284 -0.001221908 0.000848769 -0.002547844 -0.004150468 0.004213121 0.001424897 -0.000545521 0.014454189 -0.007860572 0.006729015 -0.000342859 -0.000303465 0.000121945 -0.000601097 -0.000239293 -0.000328368 -0.001101739 0.000541467 -0.000190389 0.016394336 0.003313229 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l716.exe) 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7546 0.7545 0.7540 0.7543 0.7543 0.7542 0.7544 0.7544 0.7546 0.7545 0.7545 0.7545 0.7545 0.7546 0.7546 0.7546 0.7546 0.7546 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 0.7547 open 1 1 1 -825.876233700171 -825.876235313557 -0.000001613385 -825.876235408619 -0.000000095062 -825.876235421988 -0.000000013369 -825.876235424743 -0.000000002755 -825.876235424944 -0.000000000201 -825.876235425013 -0.000000000069 -825.876235425047 -0.000000000035 -825.876235425044 0.000000000004 -825.876235425048 -0.000000000005 -825.876235425 10 0.7547 8.170881586484e+02 -4.801798208983e+03 1.718393494386e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572565498 LenY= 1572420657 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. 0.7547 (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 40 C N C C N H H H H C H H C H C O O C H H H N C C H H H H H H B N C C H H H H H H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 14 13 13 1 1 1 1 1 1 11 14 13 13 1 1 1 1 1 1 0.03882 0.06087 -0.00345 -0.00816 0.06177 -0.00162 -0.00062 -0.00029 -0.00141 0.00288 -0.00023 -0.00023 0.00211 0.00028 0.00039 0.00009 -0.00059 0.00002 -0.00001 0.00000 -0.00001 0.01426 0.00336 0.00094 0.00116 0.00016 -0.00004 0.00072 0.00006 0.00003 0.00017 0.02021 -0.00036 0.00011 0.00145 0.00075 -0.00006 0.00082 0.00023 0.00005 43.64260 19.66662 -3.87661 -9.17465 19.95828 -7.25926 -2.76789 -1.28613 -6.32483 3.24227 -1.02477 -1.02905 2.37198 1.24551 0.43386 -0.05579 0.35547 0.01870 -0.05971 0.00363 -0.03953 4.60865 3.77739 1.05664 5.18471 0.70607 -0.16701 3.23928 0.24720 0.15003 0.24568 6.53073 -0.40478 0.11895 6.48003 3.36854 -0.25537 3.65750 1.03984 0.23304 15.57276 7.01754 -1.38327 -3.27374 7.12161 -2.59029 -0.98765 -0.45892 -2.25686 1.15692 -0.36566 -0.36719 0.84638 0.44443 0.15481 -0.01991 0.12684 0.00667 -0.02131 0.00130 -0.01411 1.64448 1.34787 0.37704 1.85003 0.25194 -0.05959 1.15585 0.08821 0.05353 0.08767 2.33033 -0.14444 0.04244 2.31223 1.20198 -0.09112 1.30509 0.37104 0.08316 14.55760 6.56008 -1.29310 -3.06033 6.65737 -2.42143 -0.92327 -0.42901 -2.10974 1.08150 -0.34182 -0.34325 0.79121 0.41546 0.14472 -0.01861 0.11857 0.00624 -0.01992 0.00121 -0.01319 1.53728 1.26000 0.35246 1.72943 0.23552 -0.05571 1.08051 0.08246 0.05004 0.08195 2.17842 -0.13502 0.03968 2.16150 1.12363 -0.08518 1.22001 0.34685 0.07774 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 -0.179509 -0.238588 -0.009833 -0.003965 -0.242917 0.012350 0.003239 -0.002755 0.029905 -0.002526 0.001630 -0.000279 0.003933 0.001890 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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)|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)|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) 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AuxInfo=1/0/N:23,24,33,34,3,4,1,31,2,5,22,32;10,18,13,15,17,16/E:(1,2,3,4)(5,6)(9,10)(11,12);/CRV:5.3,6.3,7.3;1.3,3.3,4.3,5.1/rA:40nC3NC3C3NHHHHC3HHC3HC3OO1CHHHNCCHHHHHHBNCCHHHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;;s22;s22;s23;s23;s23;s24;s24;s24;s1s22;s31;s32;s32;s33;s33;s33;s34;s34;s34;/rC:-1.7207,.45,.3335;-3.0434,.6228,-.104;-3.4083,1.9585,-.015;-2.3259,2.6497,.4115;-1.3047,1.7489,.653;-3.695,-.1461,-.1457;-4.403,2.3093,-.2734;-2.2024,3.7178,.5657;-.3163,1.995,.6948;1.5116,-.3135,-2.4729;2.5023,-.7675,-2.4004;.8402,-.6695,-3.2573;1.1208,.6367,-1.6226;.1256,1.0822,-1.6719;1.9628,1.1541,-.5187;3.1938,.6453,-.4992;1.5879,1.973,.2937;4.044,1.0787,.5498;3.6415,.771,1.5261;5.0134,.5996,.3746;4.1505,2.1726,.5412;-1.3631,-1.9877,-.4145;-1.2715,-3.3499,.041;-1.9161,-1.8577,-1.7349;-2.2566,-3.8564,-.0038;-.5717,-3.9621,-.565;-.9313,-3.383,1.0845;-1.324,-2.4254,-2.4819;-2.9552,-2.2436,-1.8057;-1.9274,-.8046,-2.0469;-.9371,-.8528,.3965;.2341,-.9819,1.2489;1.3203,-1.8773,.949;.4041,-.2621,2.4848;2.2948,-1.3534,.9914;1.3862,-2.7304,1.6553;1.2121,-2.2827,-.0659;.5713,-.9537,3.3342;1.2677,.4321,2.4508;-.4904,.3328,2.7099; Gaussian 16 GINC-BERON207 GRUFOR coments ES64L-G16RevC.02 114 C1[X(C11H22BN4O2)] 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 0 230.9543 AuxInfo=1/0/N:23,24,33,34,3,4,1,31,2,5,22,32;10,18,13,15,17,16/E:(1,2,3,4)(5,6)(9,10)(11,12);/CRV:5.3,6.3,7.3;1.3,3.3,4.3,5.1/rA:40nC3NC3C3NHHHHC3HHC3HC3OO1CHHHNCCHHHHHHBNCCHHHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;;s22;s22;s23;s23;s23;s24;s24;s24;s1s22;s31;s32;s32;s33;s33;s33;s34;s34;s34;/rC:-1.7207,.45,.3335;-3.0434,.6228,-.104;-3.4083,1.9585,-.015;-2.3259,2.6497,.4115;-1.3047,1.7489,.653;-3.695,-.1461,-.1457;-4.403,2.3093,-.2734;-2.2024,3.7178,.5657;-.3163,1.995,.6948;1.5116,-.3135,-2.4729;2.5023,-.7675,-2.4004;.8402,-.6695,-3.2573;1.1208,.6367,-1.6226;.1256,1.0822,-1.6719;1.9628,1.1541,-.5187;3.1938,.6453,-.4992;1.5879,1.973,.2937;4.044,1.0787,.5498;3.6415,.771,1.5261;5.0134,.5996,.3746;4.1505,2.1726,.5412;-1.3631,-1.9877,-.4145;-1.2715,-3.3499,.041;-1.9161,-1.8577,-1.7349;-2.2566,-3.8564,-.0038;-.5717,-3.9621,-.565;-.9313,-3.383,1.0845;-1.324,-2.4254,-2.4819;-2.9552,-2.2436,-1.8057;-1.9274,-.8046,-2.0469;-.9371,-.8528,.3965;.2341,-.9819,1.2489;1.3203,-1.8773,.949;.4041,-.2621,2.4848;2.2948,-1.3534,.9914;1.3862,-2.7304,1.6553;1.2121,-2.2827,-.0659;.5713,-.9537,3.3342;1.2677,.4321,2.4508;-.4904,.3328,2.7099; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 12 14 12 12 14 1 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 14 12 12 1 1 1 1 1 1 11 14 12 12 1 1 1 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 2 0 0 1 1 1 1 1 1 3 2 0 0 1 1 1 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "85_COOMe_a.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 1 1 1 2 2 3 3 4 4 5 10 10 10 11 13 13 15 15 16 18 18 18 22 22 22 23 23 23 24 24 24 31 32 32 33 33 33 34 34 34 2 5 31 3 6 4 7 5 8 9 11 12 13 37 14 15 16 17 18 19 20 21 23 24 31 25 26 27 28 29 30 32 33 34 35 36 37 38 39 40 1.4039 1.4008 1.5216 1.3875 1.0087 1.3532 1.086 1.3831 1.0862 1.0194 1.0921 1.0921 1.3336 3.0676 1.0915 1.4816 1.3322 1.2129 1.4181 1.0999 1.0954 1.0991 1.4393 1.4375 1.4585 1.1086 1.1099 1.098 1.1094 1.1107 1.0985 1.4543 1.4393 1.4402 1.1072 1.1095 1.0982 1.108 1.1085 1.0976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 5 1 1 3 2 2 4 3 3 5 1 1 4 11 11 12 10 10 10 14 13 13 16 15 16 16 16 19 19 20 23 23 24 22 22 22 25 25 26 22 22 22 28 28 29 1 1 22 31 31 33 32 32 32 35 35 36 32 32 32 38 38 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 11 13 13 13 15 15 15 16 18 18 18 18 18 18 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 31 31 31 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 5 31 31 3 6 6 4 7 7 5 8 8 4 9 9 12 13 13 37 14 15 15 16 17 17 18 19 20 21 20 21 21 24 31 31 25 26 27 26 27 27 28 29 30 29 30 30 22 32 32 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 103.6971 127.1234 129.1589 110.2587 121.847 124.5156 107.5548 122.4492 129.9908 108.2373 129.6423 122.1201 110.17 121.4105 124.4583 118.022 121.3105 120.6628 82.7843 121.9551 123.8692 114.1559 113.7441 123.999 122.254 116.6218 110.5896 106.1782 110.8823 110.081 108.7138 110.3868 113.624 122.8164 123.5592 111.2933 112.9155 110.4241 106.6324 107.4565 107.8705 111.5251 112.776 110.5841 106.1796 107.7431 107.7762 119.5234 120.9996 119.4765 122.7412 123.6178 113.6187 111.2121 112.987 110.3544 106.6915 107.2678 108.0778 111.3297 112.2466 110.528 107.2672 107.7025 107.5584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 11 11 37 37 33 33 1 1 -1 -2 166.9909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 240.9565 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 5 5 31 31 2 2 31 31 2 2 5 5 1 1 6 6 2 2 7 7 3 3 8 8 12 13 11 11 12 12 10 10 10 10 10 14 14 13 17 15 15 15 24 24 24 31 31 31 23 23 23 31 31 31 23 23 24 24 1 1 22 22 31 31 31 34 34 34 31 31 31 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 10 10 10 10 10 10 11 11 11 13 13 13 13 15 15 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 31 31 31 31 32 32 32 32 32 32 32 32 32 32 32 32 2 2 2 2 5 5 5 5 31 31 31 31 3 3 3 3 4 4 4 4 5 5 5 5 11 11 13 13 13 13 33 33 33 15 15 15 15 16 16 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 31 31 31 31 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 3 6 3 6 4 9 4 9 22 32 22 32 4 7 4 7 5 8 5 8 1 9 1 9 37 37 14 15 14 15 32 35 36 16 17 16 17 18 18 19 20 21 25 26 27 25 26 27 28 29 30 28 29 30 1 32 1 32 33 34 33 34 35 36 37 35 36 37 38 39 40 38 39 40 -1.5039 -161.606 -179.9686 19.9293 -0.2862 -158.8128 178.135 19.6084 20.4473 -159.8278 -157.6288 22.0961 2.7735 -177.9756 162.2328 -18.5163 -2.8758 177.318 177.9493 -1.8568 1.9997 159.7336 -178.1766 -20.4427 -102.2598 76.9583 -178.6429 -0.3582 0.5546 178.8393 -20.4704 -127.925 143.6092 4.1933 -176.4182 -177.4017 1.9868 -178.7585 1.841 63.311 -177.2902 -57.3628 -55.5255 64.3611 -174.7801 124.253 -115.8605 4.9983 -57.9594 61.4124 -177.8315 122.2641 -118.3642 2.392 -143.6739 36.597 36.0825 -143.6466 -151.587 30.2412 28.138 -150.0337 129.0099 -111.0358 10.0887 -52.6518 67.3026 -171.5729 123.2102 -116.5245 3.555 -55.1114 65.1538 -174.7667 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00071 0.00129 0.00157 0.00195 0.00223 0.00260 0.00353 0.00414 0.00526 0.00670 0.00690 0.00721 0.01165 0.01197 0.01354 0.01662 0.01970 0.02096 0.02224 0.02437 0.02523 0.02557 0.03304 0.03863 0.04021 0.04647 0.05332 0.05652 0.06129 0.06153 0.06179 0.06217 0.06262 0.06300 0.06736 0.08199 0.08412 0.09079 0.09517 0.09918 0.10423 0.10508 0.10594 0.10792 0.11339 0.11774 0.12507 0.12885 0.13110 0.13312 0.13684 0.15487 0.16073 0.16198 0.16402 0.16498 0.17170 0.17313 0.17588 0.17998 0.18026 0.18982 0.19128 0.20384 0.22181 0.22428 0.22655 0.24099 0.24927 0.25339 0.25685 0.27478 0.28370 0.30926 0.31274 0.31445 0.31593 0.31739 0.31949 0.32007 0.32269 0.32667 0.33230 0.34492 0.34551 0.34686 0.34760 0.35166 0.35393 0.35667 0.36628 0.36832 0.36872 0.37180 0.38017 0.38205 0.38400 0.39579 0.40103 0.40283 0.40643 0.41254 0.41433 0.42569 0.43106 0.44778 0.45271 0.49313 0.50454 0.56391 0.65876 0.89504 1.09648 1.65053 Angle between quadratic step and forces= 74.50 degrees. 1 2 0.00087613 0.00000059 0.00000034 0.00000008 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 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 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 2.65294 2.64717 2.87538 2.62203 1.90610 2.55721 2.05218 2.61360 2.05259 1.92640 2.06386 2.06385 2.52016 5.79701 2.06258 2.79991 2.51744 2.29200 2.67987 2.07860 2.07005 2.07693 2.71985 2.71639 2.75610 2.09495 2.09736 2.07494 2.09653 2.09898 2.07583 2.74825 2.71990 2.72166 2.09225 2.09665 2.07530 2.09380 2.09483 2.07414 1.80986 2.21872 2.25425 1.92438 2.12663 2.17321 1.87719 2.13714 2.26877 1.88910 2.26269 2.13140 1.92283 2.11901 2.17221 2.05987 2.11727 2.10596 1.44486 2.12852 2.16193 1.99240 1.98521 2.16419 2.13374 2.03543 1.93015 1.85316 1.93526 1.92128 1.89741 1.92661 1.98311 2.14355 2.15651 1.94243 1.97075 1.92726 1.86109 1.87547 1.88270 1.94648 1.96831 1.93006 1.85318 1.88047 1.88105 2.08608 2.11184 2.08526 2.14224 2.15754 1.98302 1.94102 1.97200 1.92605 1.86212 1.87218 1.88631 1.94307 1.95907 1.92908 1.87217 1.87976 1.87725 2.91454 4.20548 -0.02625 -2.82056 -3.14104 0.34783 -0.00500 -2.77181 3.10904 0.34223 0.35687 -2.78952 -2.75114 0.38565 0.04841 -3.10626 2.83150 -0.32317 -0.05019 3.09478 3.10580 -0.03241 0.03490 2.78788 -3.10977 -0.35679 -1.78477 1.34318 -3.11791 -0.00625 0.00968 3.12134 -0.35728 -2.23271 2.50645 0.07319 -3.07908 -3.09624 0.03468 -3.11992 0.03213 1.10499 -3.09430 -1.00117 -0.96910 1.12331 -3.05049 2.16862 -2.02215 0.08724 -1.01158 1.07185 -3.10374 2.13391 -2.06584 0.04175 -2.50758 0.63874 0.62976 -2.50711 -2.64569 0.52781 0.49110 -2.61858 2.25165 -1.93794 0.17608 -0.91895 1.17465 -2.99451 2.15042 -2.03374 0.06205 -0.96188 1.13715 -3.05025 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 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AuxInfo=1/0/N:23,24,33,34,3,4,1,31,2,5,22,32;10,18,13,15,17,16/E:(1,2,3,4)(5,6)(9,10)(11,12);/CRV:5.3,6.3,7.3;1.3,3.3,4.3,5.1/rA:40nC3NC3C3NHHHHC3HHC3HC3OO1CHHHNCCHHHHHHBNCCHHHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;;s22;s22;s23;s23;s23;s24;s24;s24;s1s22;s31;s32;s32;s33;s33;s33;s34;s34;s34;/rC:1.5984,-.7111,.2853;2.8972,-1.015,-.1524;3.0675,-2.3896,-.2334;1.8854,-2.9668,.084;.9937,-1.9667,.4267;3.6514,-.3487,-.0842;4.0109,-2.8439,-.5213;1.608,-4.0169,.0958;-.0203,-2.0716,.4221;-1.4015,.8594,-2.4425;-2.3203,1.4381,-2.3252;-.6616,1.2122,-3.1641;-1.176,-.2374,-1.7181;-.2523,-.8113,-1.8111;-2.1179,-.7647,-.7031;-3.2651,-.091,-.6347;-1.8885,-1.7255,.0006;-4.2015,-.5276,.3368;-3.7916,-.4076,1.3504;-5.0876,.1041,.2121;-4.4603,-1.5848,.1839;1.6116,1.8278,-.1429;1.6977,3.12,.4851;2.1835,1.7888,-1.4611;2.7452,3.4813,.5207;1.111,3.8984,-.0455;1.3317,3.0686,1.5191;1.7016,2.526,-2.1359;3.2683,2.0272,-1.4664;2.0567,.7933,-1.9078;1.0041,.672,.5069;-.1644,.8585,1.3523;-1.1036,1.9315,1.1567;-.474,.0194,2.4812;-2.1429,1.5519,1.1167;-1.0718,2.6884,1.9673;-.9065,2.4429,.205;-.5699,.614,3.4111;-1.4251,-.5336,2.3447;.3201,-.7216,2.6392; 0.4981514 0.3413314 0.2770982 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= 379 379 379 379 379 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -825.876235425056 -825.876235425 1 0.7547 8.170881589293e+02 -4.801798208580e+03 1.718393493703e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572565498 LenY= 1572420657 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. 0.7547 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12075 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 4.02D-14 1.00D-09 XBig12= 1.64D+02 3.81D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.02D-14 1.00D-09 XBig12= 2.16D+01 9.69D-01. 120 vectors produced by pass 2 Test12= 4.02D-14 1.00D-09 XBig12= 7.20D-01 9.78D-02. 120 vectors produced by pass 3 Test12= 4.02D-14 1.00D-09 XBig12= 1.12D-02 1.45D-02. 120 vectors produced by pass 4 Test12= 4.02D-14 1.00D-09 XBig12= 1.07D-04 1.11D-03. 120 vectors produced by pass 5 Test12= 4.02D-14 1.00D-09 XBig12= 9.69D-07 9.75D-05. 120 vectors produced by pass 6 Test12= 4.02D-14 1.00D-09 XBig12= 9.26D-09 8.38D-06. 62 vectors produced by pass 7 Test12= 4.02D-14 1.00D-09 XBig12= 7.24D-11 6.02D-07. 7 vectors produced by pass 8 Test12= 4.02D-14 1.00D-09 XBig12= 5.77D-13 4.67D-08. 3 vectors produced by pass 9 Test12= 4.02D-14 1.00D-09 XBig12= 5.35D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 912 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.466 -14.447 188.912 -13.890 -9.329 142.209 182.834 -8.130 197.052 -12.974 -16.812 156.683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C N C C N H H H H C H H C H C O O C H H H N C C H H H H H H B N C C H H H H H H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 14 13 13 1 1 1 1 1 1 11 14 13 13 1 1 1 1 1 1 0.03882 0.06087 -0.00345 -0.00816 0.06177 -0.00162 -0.00062 -0.00029 -0.00141 0.00288 -0.00023 -0.00023 0.00211 0.00028 0.00039 0.00009 -0.00059 0.00002 -0.00001 0.00000 -0.00001 0.01426 0.00336 0.00094 0.00116 0.00016 -0.00004 0.00072 0.00006 0.00003 0.00017 0.02021 -0.00036 0.00011 0.00145 0.00075 -0.00006 0.00082 0.00023 0.00005 43.64256 19.66662 -3.87662 -9.17464 19.95828 -7.25926 -2.76788 -1.28613 -6.32483 3.24239 -1.02481 -1.02909 2.37190 1.24553 0.43389 -0.05579 0.35548 0.01870 -0.05972 0.00363 -0.03954 4.60865 3.77738 1.05664 5.18470 0.70607 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0.9841 -0.2579 -0.2513 0.5092 -9.945 -9.692 19.637 -3.549 -3.458 7.007 -3.317 -3.233 6.55 5 N 14 -0.5872 0.7851 0.1971 0.1763 -0.1136 0.9778 0.79 0.6089 -0.0717 -0.0241 -0.0095 0.0336 -12.878 -5.045 17.923 -4.595 -1.8 6.395 -4.296 -1.683 5.979 6 H 1 0.5384 0.8031 -0.2554 0.3079 0.0946 0.9467 0.7844 -0.5883 -0.1964 -0.0043 -0.0035 0.0078 -2.281 -1.894 4.175 -0.814 -0.676 1.49 -0.761 -0.632 1.393 7 H 1 0.2095 -0.1149 0.971 0.9774 -0.0046 -0.2115 0.0287 0.9934 0.1113 -0.0038 -0.0027 0.0066 -2.051 -1.448 3.499 -0.732 -0.517 1.249 -0.684 -0.483 1.167 8 H 1 -0.198 0.9738 0.1121 0.1537 -0.0821 0.9847 0.9681 0.2121 -0.1334 -0.0232 -0.0099 0.0331 -12.373 -5.303 17.676 -4.415 -1.892 6.307 -4.127 -1.769 5.896 9 H 1 -0.6749 -0.2899 0.6785 -0.5439 0.8169 -0.1919 0.4987 0.4985 0.7091 -0.0105 -0.0076 0.0181 -1.407 -1.019 2.426 -0.502 -0.364 0.866 -0.469 -0.34 0.809 10 C 13 0.4918 0.6706 -0.5553 -0.0334 0.6518 0.7576 0.87 -0.3541 0.343 -0.002 -8.0E-4 0.0028 -1.08 -0.415 1.495 -0.385 -0.148 0.533 -0.36 -0.138 0.499 11 H 1 -0.1371 0.9302 0.3406 0.9363 0.2339 -0.262 0.3233 -0.2829 0.903 -0.0019 -6.0E-4 0.0025 -1.026 -0.307 1.332 -0.366 -0.109 0.475 -0.342 -0.102 0.444 12 H 1 0.33 0.6698 0.6652 -0.5104 -0.4662 0.7226 0.7941 -0.578 0.188 -0.0074 -2.0E-4 0.0076 -0.991 -0.03 1.02 -0.353 -0.011 0.364 -0.33 -0.01 0.34 13 C 13 0.7247 -0.204 -0.6582 0.0735 0.9726 -0.2205 0.6851 0.1114 0.7198 -0.006 -0.0048 0.0108 -3.193 -2.557 5.75 -1.139 -0.912 2.052 -1.065 -0.853 1.918 14 H 1 -0.2493 -0.271 0.9297 -0.1763 0.9567 0.2316 0.9522 0.1062 0.2863 -0.0025 -0.0019 0.0044 -0.33 -0.255 0.585 -0.118 -0.091 0.209 -0.11 -0.085 0.195 15 C 13 -0.0168 0.2895 0.957 0.1326 0.9493 -0.2849 0.991 -0.1221 0.0543 -0.0016 -3.0E-4 0.0019 0.113 0.025 -0.138 0.04 0.009 -0.049 0.038 0.008 -0.046 16 O 17 0.5047 0.5144 0.6933 -0.1728 0.847 -0.5027 0.8459 -0.1339 -0.5163 -0.0058 -8.0E-4 0.0065 0.417 0.055 -0.471 0.149 0.02 -0.168 0.139 0.018 -0.157 17 O 17 -0.0313 0.9627 -0.2689 -0.0042 0.2689 0.9632 0.9995 0.0313 -0.0044 -7.0E-4 -7.0E-4 0.0014 -0.097 -0.091 0.187 -0.034 -0.032 0.067 -0.032 -0.03 0.062 18 C 13 0.1725 -0.104 0.9795 -0.0144 0.994 0.1081 0.9849 0.0328 -0.17 -9.0E-4 -8.0E-4 0.0017 -0.488 -0.414 0.902 -0.174 -0.148 0.322 -0.163 -0.138 0.301 19 H 1 -0.0398 -0.2192 0.9749 0.0521 0.9739 0.2211 0.9978 -0.0596 0.0274 -5.0E-4 -5.0E-4 0.001 -0.261 -0.252 0.514 -0.093 -0.09 0.183 -0.087 -0.084 0.171 20 H 1 -0.033 0.0155 0.9993 -0.1827 0.9829 -0.0213 0.9826 0.1833 0.0296 -6.0E-4 -6.0E-4 0.0012 -0.33 -0.306 0.636 -0.118 -0.109 0.227 -0.11 -0.102 0.212 21 H 1 -0.3557 0.0513 0.9332 0.0761 0.9968 -0.0257 0.9315 -0.0619 0.3584 -0.0518 -0.0435 0.0953 -1.997 -1.678 3.675 -0.713 -0.599 1.311 -0.666 -0.56 1.226 22 N 14 0.998 -0.0467 0.0435 -0.0529 -0.225 0.9729 0.0357 0.9732 0.227 -0.0057 -0.0045 0.0102 -0.769 -0.599 1.369 -0.275 -0.214 0.488 -0.257 -0.2 0.457 23 C 13 0.564 0.2512 0.7866 0.702 -0.6475 -0.2965 0.4349 0.7195 -0.5416 -0.0061 -0.0032 0.0093 -0.82 -0.426 1.246 -0.293 -0.152 0.445 -0.273 -0.142 0.416 24 C 13 0.2171 -0.1921 0.9571 0.9044 -0.3294 -0.2712 0.3674 0.9244 0.1022 -0.0022 -0.0017 0.0039 -1.175 -0.883 2.058 -0.419 -0.315 0.734 -0.392 -0.294 0.686 25 H 1 0.3158 0.0897 0.9446 0.9422 0.0874 -0.3233 -0.1116 0.9921 -0.0569 -0.002 -0.0018 0.0039 -1.087 -0.986 2.073 -0.388 -0.352 0.74 -0.363 -0.329 0.692 26 H 1 0.7834 -0.2364 0.5748 -0.6215 -0.2969 0.725 7.0E-4 0.9252 0.3795 -0.0029 -0.0021 0.005 -1.55 -1.119 2.669 -0.553 -0.399 0.952 -0.517 -0.373 0.89 27 H 1 0.983 0.0411 0.1787 -0.1539 0.715 0.6819 -0.0998 -0.6979 0.7092 -0.0022 -0.0021 0.0043 -1.193 -1.106 2.299 -0.426 -0.394 0.82 -0.398 -0.369 0.767 28 H 1 0.5931 0.1263 0.7951 -0.6174 0.7052 0.3486 0.5167 0.6977 -0.4962 -0.003 -0.0018 0.0048 -1.59 -0.974 2.563 -0.567 -0.347 0.915 -0.53 -0.325 0.855 29 H 1 0.6834 0.5007 0.5314 -0.6855 0.6904 0.2311 -0.2512 -0.5222 0.815 -0.006 -0.0039 0.01 -3.21 -2.103 5.312 -1.145 -0.75 1.896 -1.071 -0.701 1.772 30 H 1 0.7571 0.4308 -0.4911 -0.414 0.8979 0.1493 0.5053 0.0903 0.8582 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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 33.2942 47.2410 53.1662 67.1750 77.9813 90.2907 100.5113 113.0676 117.5942 125.5270 135.3172 143.5260 152.8605 163.6343 174.3687 204.1329 216.3023 227.5393 236.4068 246.2957 258.1831 283.8068 299.4621 324.6833 348.9162 356.5249 359.0676 370.9980 468.0486 495.3367 509.3530 546.1173 556.0396 582.3052 619.4359 648.2448 656.2353 703.6987 843.0320 846.5375 867.2283 901.2595 918.3876 943.4348 971.2996 996.8780 1008.3175 1013.6408 1063.8391 1072.7467 1090.5226 1092.2570 1124.2981 1127.7287 1133.7722 1136.5798 1143.8750 1174.2033 1175.9735 1177.1098 1182.6692 1218.0591 1267.5323 1289.3413 1299.0116 1308.8984 1326.2966 1363.8325 1397.9343 1406.5310 1423.2756 1428.0970 1433.2490 1435.6039 1442.2743 1459.9624 1461.8003 1465.4963 1467.2277 1469.8172 1473.0169 1476.6460 1477.4088 1487.7340 1489.3984 1494.8088 1518.2461 1535.6838 1595.2719 1667.3158 1725.0671 1840.0612 2955.8793 2967.0950 2972.9513 2980.9457 3002.1278 3019.1994 3030.3841 3039.2275 3065.1051 3155.0405 3158.4340 3159.4366 3165.4840 3166.5036 3177.0379 3205.4498 3234.3641 3286.0453 3286.7935 3309.3478 3551.8112 3721.6346 4.3036 4.4860 3.9824 3.7311 3.4952 3.7394 3.6744 2.8799 1.9757 1.8682 3.0255 2.0002 1.7610 2.4013 2.6607 2.3613 1.6143 1.9970 3.0290 1.6246 1.6866 1.6859 1.7399 1.5129 1.9918 2.7855 3.3767 3.3565 3.1946 4.8967 1.7002 4.1024 3.0334 3.0589 5.9315 2.6455 1.4255 1.1843 4.3576 1.6002 2.7737 4.1354 5.6856 3.6679 3.0938 1.1913 1.3742 1.4630 1.6651 1.8513 1.3240 1.3146 1.2707 1.2214 1.7487 1.3251 3.6218 1.5345 1.5578 1.5679 1.2970 1.5625 3.2580 4.4900 4.8470 1.2965 3.0205 2.9355 2.1737 2.4299 2.0443 1.2901 1.3187 1.2292 1.5933 1.1946 1.1734 1.1001 1.0418 1.0505 1.0536 1.1264 1.0514 1.0544 1.2945 1.0531 1.1586 1.3721 4.9895 4.1194 5.2968 10.2140 1.0425 1.0430 1.0437 1.0432 1.1009 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Gaussian 16 25-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 114 C1[X(C11H22BN4O2)] 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 0 230.9543 AuxInfo=1/0/N:23,24,33,34,3,4,1,31,2,5,22,32;10,18,13,15,17,16/E:(1,2,3,4)(5,6)(9,10)(11,12);/CRV:5.3,6.3,7.3;1.3,3.3,4.3,5.1/rA:40nC3NC3C3NHHHHC3HHC3HC3OO1CHHHNCCHHHHHHBNCCHHHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;;s22;s22;s23;s23;s23;s24;s24;s24;s1s22;s31;s32;s32;s33;s33;s33;s34;s34;s34;/rC:-1.7207,.45,.3335;-3.0434,.6228,-.104;-3.4083,1.9585,-.015;-2.3259,2.6497,.4115;-1.3047,1.7489,.653;-3.695,-.1461,-.1457;-4.403,2.3093,-.2734;-2.2024,3.7178,.5657;-.3163,1.995,.6948;1.5116,-.3135,-2.4729;2.5023,-.7675,-2.4004;.8402,-.6695,-3.2573;1.1208,.6367,-1.6226;.1256,1.0822,-1.6719;1.9628,1.1541,-.5187;3.1938,.6453,-.4992;1.5879,1.973,.2937;4.044,1.0787,.5498;3.6415,.771,1.5261;5.0134,.5996,.3746;4.1505,2.1726,.5412;-1.3631,-1.9877,-.4145;-1.2715,-3.3499,.041;-1.9161,-1.8577,-1.7349;-2.2566,-3.8564,-.0038;-.5717,-3.9621,-.565;-.9313,-3.383,1.0845;-1.324,-2.4254,-2.4819;-2.9552,-2.2436,-1.8057;-1.9274,-.8046,-2.0469;-.9371,-.8528,.3965;.2341,-.9819,1.2489;1.3203,-1.8773,.949;.4041,-.2621,2.4848;2.2948,-1.3534,.9914;1.3862,-2.7304,1.6553;1.2121,-2.2827,-.0659;.5713,-.9537,3.3342;1.2677,.4321,2.4508;-.4904,.3328,2.7099; chk=85_COOMe_a.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 12 14 12 12 14 1 1 1 1 12 1 1 12 1 12 16 16 12 1 1 1 14 12 12 1 1 1 1 1 1 11 14 12 12 1 1 1 1 1 1 12.0000000 14.0030740 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 2 1 1 1 1 0 1 1 0 1 0 0 0 0 1 1 1 2 0 0 1 1 1 1 1 1 3 2 0 0 1 1 1 1 1 1 3.6000000 4.5500000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 2.7500000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Userdata/grufor/SOFTWARE/g16/l101.exe) Structure from the checkpoint file: "85_COOMe_a.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 978 A 866 A 866 1292 978 69 68 1440.4768629169 40 40 40 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 -0.0365423936 0.000000 1.403875 0.000000 2.290202 1.387517 0.000000 2.282807 2.211117 1.353216 0.000000 1.400822 2.205560 2.217085 1.383055 0.000000 2.117222 1.008667 2.128064 3.162492 3.153161 0.000000 3.319663 2.172896 1.085967 2.213452 3.282107 2.558623 0.000000 3.311257 3.276416 2.210541 1.086185 2.165669 4.202798 2.744244 0.000000 2.118951 3.155672 3.172615 2.132485 1.019408 4.087305 4.211591 2.557715 0.000000 4.348177 5.218897 5.950521 5.641569 4.685750 5.705471 6.833753 6.267225 4.324855 0.000000 5.175879 6.161254 6.932229 6.549486 5.490738 6.623839 7.853291 7.144881 5.015532 1.092148 0.000000 4.550255 5.166779 5.955518 5.873801 5.073391 5.524787 6.728177 6.566635 4.904625 1.092142 1.872517 0.000000 3.454773 4.432537 4.984410 4.479964 3.506925 5.097619 5.927144 5.032450 3.046394 1.333613 2.117812 2.111131 0.000000 2.798235 3.565425 4.000201 3.578794 2.809873 4.293576 4.895954 4.168054 2.574762 2.123817 3.098493 2.468307 1.091471 0.000000 3.845826 5.051416 5.454300 4.636316 3.521808 5.817224 6.474458 5.009699 2.715496 2.485192 2.743046 3.476396 1.481646 2.170287 0.000000 4.988409 6.249814 6.748838 5.942625 4.773047 6.943108 7.780243 6.300248 3.945656 2.764850 2.467519 3.856799 2.357851 3.313579 1.332169 0.000000 3.642536 4.840516 5.005752 3.973674 2.923421 5.708971 6.027128 4.181471 1.946117 3.589938 3.950221 4.488974 2.382455 2.606761 1.212876 2.229421 0.000000 5.802954 7.132141 7.525287 6.562275 5.391499 7.866122 8.575825 6.781030 4.457915 4.181830 3.806425 5.273905 3.668765 4.504392 2.340692 1.418125 2.626347 0.000000 5.502622 6.882427 7.313340 6.354707 5.116952 7.580237 8.385662 6.614903 4.225355 4.658777 4.368265 5.727344 4.035627 4.762901 2.673217 2.078000 2.679697 1.099947 0.000000 6.735919 8.071098 8.539533 7.620394 6.427794 8.755732 9.592326 7.863031 5.518651 4.604861 3.984418 5.676003 4.375259 5.320876 3.226745 2.019083 3.691443 1.095424 1.799234 0.000000 6.122199 7.387186 7.582217 6.495251 5.472717 8.209692 8.593300 6.538113 4.472941 4.714714 4.473631 5.784742 4.027380 4.720789 2.635625 2.080901 2.582207 1.099063 1.787054 1.801858 0.000000 2.574779 3.120022 4.462612 4.807784 3.886475 2.983514 5.265476 5.849567 4.264712 3.912068 4.513717 3.830630 3.810102 3.636171 4.576396 5.263582 4.989644 6.290414 6.035047 6.926501 6.972825 0.000000 3.837521 4.352369 5.722620 6.102843 5.135490 4.021494 6.475479 7.148017 5.468818 4.825566 5.183719 4.745838 4.938054 4.952789 5.573229 6.016094 6.047599 6.937359 6.582197 7.430393 7.755416 1.439285 0.000000 3.105118 3.175461 4.443900 5.009201 4.368465 2.935880 5.068028 6.038299 4.827623 3.831300 4.599293 3.365538 3.931627 3.579942 5.059276 5.822668 5.573821 7.026056 6.959241 7.648977 7.630674 1.437451 2.407480 0.000000 4.352729 4.548916 5.927916 6.519769 5.723380 3.981916 6.534216 7.595793 6.204204 5.731434 6.158934 5.507491 5.849475 5.731343 6.570754 7.086535 6.989354 8.022507 7.651254 8.535412 8.814604 2.111725 1.108598 2.666006 0.000000 4.646944 5.229090 6.588067 6.909940 5.885246 4.949002 7.354915 7.932114 6.094207 4.614453 4.798274 4.481437 5.013226 5.211229 5.709808 5.950801 6.373889 6.925146 6.672774 7.272257 7.820299 2.132450 1.109873 2.757631 1.779091 0.000000 3.984856 4.681898 5.989689 6.228301 5.163499 4.430464 6.804345 7.232288 5.427070 5.295757 5.547462 5.417760 5.262865 5.352846 5.615320 5.979320 5.971452 6.704238 6.193649 7.190595 7.548791 2.092881 1.098012 3.353369 1.779024 1.784763 0.000000 4.043663 4.231081 5.445017 5.927245 5.220370 4.034134 6.064254 6.913596 5.535881 3.535664 4.170763 2.892757 4.011434 3.880808 5.241153 5.811239 5.960557 7.091183 7.136970 7.581074 7.762057 2.113615 2.687491 1.109434 3.009800 2.569431 3.713505 0.000000 3.654513 3.334602 4.590135 5.408925 4.970859 2.775266 5.017235 6.459741 5.584074 4.911575 5.684800 4.357779 4.994382 4.535488 6.114579 6.918369 6.544245 8.097896 7.981594 8.737132 8.689174 2.129836 2.733039 1.110735 2.517256 3.189713 3.707844 1.775198 0.000000 2.698687 2.656656 3.735819 4.258514 3.767972 2.678139 4.355510 5.230034 4.236742 3.499934 4.443894 3.023697 3.398361 2.813456 4.615792 5.542959 5.054761 6.778452 6.801575 7.484022 7.245836 2.093618 3.356873 1.098482 3.687401 3.742221 4.176881 1.783340 1.784769 0.000000 1.521586 2.620024 3.765573 3.767835 2.639974 2.898153 4.739220 4.745479 2.929876 3.810623 4.433868 4.067259 3.245092 3.025224 3.643473 4.484561 3.790928 5.344700 4.987608 6.125242 5.920913 1.458467 2.544392 2.551715 3.305053 3.275055 2.622094 3.302711 3.295024 2.636950 0.000000 2.590296 3.892016 4.848767 4.521445 3.190583 4.252218 5.886624 5.337590 3.077622 3.991361 4.302083 4.557495 3.413493 3.578188 3.267341 3.803122 3.387661 4.387511 3.841827 5.109513 5.078320 2.515861 3.055120 3.780709 4.004540 3.580725 2.674092 4.293057 4.592934 3.945420 1.454312 0.000000 3.878542 5.138266 6.164632 5.837644 4.486353 5.417441 7.195744 6.622794 4.211652 3.767219 3.721181 4.402526 3.601891 4.129817 3.428833 3.459961 3.914820 4.039344 3.568548 4.483766 4.957621 3.011941 3.116193 4.204531 4.197528 3.196602 2.712035 4.366193 5.099344 4.546883 2.539850 1.439310 0.000000 3.106478 4.401209 5.070967 4.497821 3.212377 4.871921 6.109691 5.129930 2.969494 5.080186 5.340671 5.773001 4.265293 4.377551 3.668335 4.184572 3.346349 4.334904 3.530924 5.142104 4.872469 3.808692 4.279520 5.072973 5.117773 4.893196 3.672077 5.686284 5.798288 5.125115 2.551200 1.440241 2.409762 0.000000 4.450760 5.796713 6.671336 6.141032 4.763888 6.215120 7.737948 6.791362 4.256479 3.700892 3.448303 4.542580 3.488872 4.210807 2.945968 2.650564 3.471508 3.028263 2.571514 3.403801 4.009889 3.969711 4.196163 5.041682 5.288740 4.176642 3.812518 5.129158 6.014923 5.230640 3.324081 2.109648 1.107173 2.644937 0.000000 4.638426 5.827581 6.911078 6.653771 5.320643 5.978331 7.914131 7.459506 5.113782 4.785374 4.641919 5.355279 4.706705 5.214942 4.488760 4.393815 4.900687 4.774546 4.166936 5.087864 5.737813 3.520493 3.170645 4.812476 4.158164 3.206234 2.474319 4.955218 5.573489 5.328717 3.241551 2.133039 1.109497 2.782997 1.778330 0.000000 4.028417 5.152916 6.272007 6.088843 4.806686 5.352597 7.256633 6.932751 4.605770 3.124355 3.067644 3.595248 3.309815 3.883608 3.546919 3.562113 4.287342 4.438279 4.214448 4.790843 5.371451 2.615306 2.705287 3.570933 3.809499 2.500258 2.669801 3.505549 4.516099 3.995703 2.622466 2.092186 1.098202 3.352829 1.775875 1.786959 0.000000 4.028391 5.231908 5.961137 5.469943 4.244001 5.564454 6.957400 6.097540 4.055753 5.917491 6.053817 6.603067 5.234648 5.422581 4.606984 4.912209 4.340897 4.893225 3.958549 5.559151 5.512270 4.343194 4.470239 5.718395 5.250265 5.055777 3.636038 6.291638 6.365480 5.934837 3.303841 2.112537 2.665193 1.107992 2.935759 2.576742 3.706395 0.000000 3.662496 5.014892 5.502252 4.689392 3.403344 5.630641 6.565202 5.137149 2.834667 4.985836 5.147569 5.829105 4.081239 4.327079 3.134143 3.529658 2.670208 3.426424 2.570067 4.285944 3.871268 4.581039 5.153482 5.735834 6.069374 5.638046 4.610580 6.262049 6.565861 5.653984 3.275980 2.124156 2.755297 1.108537 2.524454 3.263218 3.702300 1.784841 0.000000 2.678592 3.810552 4.310715 3.744298 2.626582 4.318957 5.302380 4.357329 2.618006 5.593495 6.023411 6.195321 4.632398 4.487879 4.137239 4.895875 3.584331 5.077735 4.320422 5.984678 5.442950 3.988457 4.614712 5.156273 5.294661 5.401654 4.079678 5.937753 5.753627 5.097651 2.637586 2.094673 3.356183 1.097590 3.681506 3.743933 4.176604 1.780992 1.779795 0.000000 C11H22BN4O2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 230.9543 AuxInfo=1/0/N:23,24,33,34,3,4,1,31,2,5,22,32;10,18,13,15,17,16/E:(1,2,3,4)(5,6)(9,10)(11,12);/CRV:5.3,6.3,7.3;1.3,3.3,4.3,5.1/rA:40nC3NC3C3NHHHHC3HHC3HC3OO1CHHHNCCHHHHHHBNCCHHHHHH/rB:s1;s2;s3;s1s4;s2;s3;s4;s5;;s10;s10;s10;s13;s13;s15;s15;s16;s18;s18;s18;;s22;s22;s23;s23;s23;s24;s24;s24;s1s22;s31;s32;s32;s33;s33;s33;s34;s34;s34;/rC:1.5984,-.7111,.2853;2.8972,-1.015,-.1524;3.0675,-2.3896,-.2334;1.8854,-2.9668,.084;.9937,-1.9667,.4267;3.6514,-.3487,-.0842;4.0109,-2.8439,-.5213;1.608,-4.0169,.0958;-.0203,-2.0716,.4221;-1.4015,.8594,-2.4425;-2.3203,1.4381,-2.3252;-.6616,1.2122,-3.1641;-1.176,-.2374,-1.7181;-.2523,-.8113,-1.8111;-2.1179,-.7647,-.7031;-3.2651,-.091,-.6347;-1.8885,-1.7255,.0006;-4.2015,-.5276,.3368;-3.7916,-.4076,1.3504;-5.0876,.1041,.2121;-4.4603,-1.5848,.1839;1.6116,1.8278,-.1429;1.6977,3.12,.4851;2.1835,1.7888,-1.4611;2.7452,3.4813,.5207;1.111,3.8984,-.0455;1.3317,3.0686,1.5191;1.7016,2.526,-2.1359;3.2683,2.0272,-1.4664;2.0567,.7933,-1.9078;1.0041,.672,.5069;-.1644,.8585,1.3523;-1.1036,1.9315,1.1567;-.474,.0194,2.4812;-2.1429,1.5519,1.1167;-1.0718,2.6884,1.9673;-.9065,2.4429,.205;-.5699,.614,3.4111;-1.4251,-.5336,2.3447;.3201,-.7216,2.6392; 0.4981514 0.3413314 0.2770982 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= 970 966 967 969 970 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -826.353454639238 -826.564511166654 -0.211056527416 -826.783435281560 -0.218924114906 -826.783765718928 -0.000330437368 -826.783827277294 -0.000061558365 -826.783839099474 -0.000011822181 -826.783840112098 -0.000001012623 -826.783840444062 -0.000000331965 -826.783840529559 -0.000000085497 -826.783840574525 -0.000000044966 -826.783840594821 -0.000000020296 -826.783840601854 -0.000000007033 -826.783840605102 -0.000000003249 -826.783840606011 -0.000000000909 -826.783840606287 -0.000000000276 -826.783840606356 -0.000000000069 -826.783840606 16 0.7550 8.223664907833e+02 -4.808559674058e+03 1.718969022145e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570929906 LenY= 1569972444 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. 0.7550 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 C N C C N H H H H C H H C H C O O C H H H N C C H H H H H H B N C C H H H H H H 13 14 13 13 14 1 1 1 1 13 1 1 13 1 13 17 17 13 1 1 1 14 13 13 1 1 1 1 1 1 11 14 13 13 1 1 1 1 1 1 -0.00172 0.02424 -0.00431 -0.00616 0.02520 -0.00148 -0.00064 -0.00033 -0.00123 0.00087 -0.00020 -0.00020 0.00239 0.00024 0.00022 0.00013 -0.00009 0.00000 -0.00001 0.00000 -0.00001 0.00872 0.00286 0.00078 0.00124 0.00013 -0.00005 0.00073 0.00002 0.00003 -0.01044 0.01148 -0.00026 0.00023 0.00155 0.00076 -0.00007 0.00084 0.00020 0.00004 -1.93125 7.83355 -4.84566 -6.91995 8.14116 -6.62266 -2.85322 -1.45585 -5.47859 0.97247 -0.91606 -0.89467 2.69118 1.05421 0.24345 -0.07598 0.05507 0.00278 -0.05137 0.00567 -0.03272 2.81745 3.20971 0.87657 5.56097 0.60084 -0.21268 3.25405 0.09900 0.13592 -14.97712 3.70965 -0.29060 0.25843 6.93853 3.38890 -0.29724 3.73622 0.88204 0.19647 -0.68912 2.79521 -1.72905 -2.46921 2.90497 -2.36313 -1.01810 -0.51948 -1.95490 0.34700 -0.32687 -0.31924 0.96028 0.37617 0.08687 -0.02711 0.01965 0.00099 -0.01833 0.00202 -0.01167 1.00534 1.14530 0.31278 1.98429 0.21440 -0.07589 1.16113 0.03533 0.04850 -5.34421 1.32370 -0.10369 0.09221 2.47584 1.20924 -0.10606 1.33317 0.31473 0.07010 -0.64420 2.61299 -1.61634 -2.30825 2.71560 -2.20908 -0.95173 -0.48562 -1.82746 0.32438 -0.30556 -0.29843 0.89768 0.35165 0.08120 -0.02534 0.01837 0.00093 -0.01713 0.00189 -0.01091 0.93980 1.07064 0.29239 1.85494 0.20042 -0.07094 1.08543 0.03302 0.04534 -4.99583 1.23741 -0.09693 0.08620 2.31445 1.13042 -0.09915 1.24627 0.29422 0.06553 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 -0.188860 -0.247277 -0.010013 -0.004382 -0.251222 0.010758 0.003220 -0.002650 0.027683 -0.002211 0.001517 -0.000317 0.003876 0.001829 0.003662 0.001880 0.003630 0.001392 0.001602 0.000953 0.001131 0.080681 -0.005821 -0.001690 -0.001003 -0.001807 -0.002555 -0.002157 -0.000501 -0.003675 -0.017546 0.026036 0.001483 0.002543 0.002650 -0.000235 0.000744 -0.000567 0.002310 -0.001839 -0.246882 -0.260634 -0.008471 0.005514 -0.251067 -0.002913 -0.000354 0.006098 -0.020621 -0.001223 -0.000838 -0.001398 -0.000792 -0.004493 -0.001901 -0.000538 -0.002297 -0.000710 -0.000762 -0.000465 -0.000515 -0.046192 0.009626 0.003240 0.002987 0.003819 0.003855 0.001003 0.001512 -0.000888 -0.041733 -0.014036 0.002501 -0.002540 -0.000557 0.001667 0.001528 -0.002109 -0.001634 -0.003576 0.435742 0.507911 0.018485 -0.001133 0.502289 -0.007845 -0.002866 -0.003448 -0.007062 0.003434 -0.000679 0.001716 -0.003084 0.002664 -0.001761 -0.001343 -0.001334 -0.000682 -0.000839 -0.000488 -0.000617 -0.034489 -0.003805 -0.001551 -0.001984 -0.002012 -0.001300 0.001154 -0.001011 0.004563 0.059279 -0.012000 -0.003984 -0.000003 -0.002092 -0.001431 -0.002271 0.002676 -0.000676 0.005415 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 -0.008030 -0.013609 -0.007362 -0.002986 -0.010437 0.026191 -0.005274 0.000448 0.010974 0.005370 -0.001393 -0.000191 -0.004926 0.001542 0.000458 -0.000343 -0.002041 0.000058 0.000077 -0.000085 0.000314 -0.009332 0.000688 0.003440 0.001833 -0.000690 0.000215 0.000486 0.002244 0.001199 -0.002502 0.069829 -0.007671 0.000032 -0.002146 -0.002491 -0.003569 -0.000700 0.000208 0.000765 0.202806 0.111142 0.012334 0.000405 0.106646 -0.000890 -0.001447 -0.000089 -0.006061 0.009677 0.001414 0.001067 -0.000000 0.008125 0.001740 0.000216 -0.004941 -0.000023 -0.000440 0.000043 0.000054 0.052510 0.000073 -0.004304 0.000062 -0.000028 -0.000352 -0.000494 -0.002257 -0.003682 0.070609 0.074895 0.000082 -0.007059 -0.000658 -0.001295 0.000042 -0.002862 -0.003603 -0.006869 -0.028024 -0.086327 -0.001509 0.004655 -0.093536 -0.005371 0.001354 0.001085 -0.002441 0.008766 -0.000024 -0.001177 -0.003762 0.001169 0.000250 -0.000521 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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) GINC-BERON207 GRUFOR 2024-09-25T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-826.7838406 S2=0.754954 S2-1=0. 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