Gaussian 16 GINC-IRENE3038 ZOUBRITL QHBcyclo_DZ ES64L-G16RevC.01 15-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 148.91670000000002 0 1 AuxInfo=1/0/N:7,15,13,14,11,12,1,3,22,6,5,4/E:(3,4)(5,6)/CRV:7.3,8.3,10.2,11.2/rA:26nC3HC3NN2N2CHHHCCCCCHHHHHHBHHHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s3s11s12;s12;s12;s11;s11;/rC:2.0139,.4033,-.1443;1.1387,.8014,.3396;3.2317,-.0382,.3391;2.0574,.2117,-1.4739;3.2418,-.3039,-1.8328;3.9394,-.4696,-.7609;1.0361,.4784,-2.4684;.7511,1.5302,-2.4399;1.4592,.2413,-3.4423;.1622,-.1482,-2.2872;4.7335,-1.3687,2.1826;3.537,1.0466,2.8401;4.806,-1.5872,3.7089;3.744,.6063,4.3039;4.9471,-.3056,4.5232;5.6331,-2.2748,3.9293;3.8901,-2.0984,4.036;3.8216,1.501,4.936;2.8445,.0726,4.6396;5.0294,-.5517,5.5866;5.875,.2148,4.2603;3.7935,-.1359,1.8005;4.2741,1.7778,2.5816;2.5813,1.5227,2.7703;5.7123,-1.1556,1.8066;4.4012,-2.282,1.735; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=QHBcyclo.log NProcShared=64 Mem=60GB Chk=QHBcyclo_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 QHBcyclo_DZ 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 1 1 1 3 3 4 4 5 7 7 7 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 2 3 4 6 22 5 7 6 8 9 10 13 22 25 26 14 22 23 24 15 16 17 15 18 19 20 21 1.0764 1.3826 1.3441 1.3773 1.5687 1.3407 1.4502 1.2895 1.0902 1.0879 1.0905 1.5436 1.5966 1.07 1.07 1.5425 1.5952 1.07 1.07 1.5249 1.098 1.0987 1.5255 1.0982 1.0985 1.0947 1.0959 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 2 2 3 1 1 6 1 1 5 4 3 4 4 4 8 8 9 13 13 13 22 22 25 14 14 14 22 22 23 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 3 3 11 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 3 4 4 6 22 22 5 7 7 6 5 8 9 10 9 10 10 22 25 26 25 26 26 22 23 24 23 24 24 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 12 132.6173 121.5851 105.7731 105.8651 131.3771 122.7193 110.3762 129.0058 120.6173 107.7486 110.2214 110.0966 107.4559 110.1691 109.5933 109.9063 109.5812 111.9367 109.4293 107.8989 107.5028 112.0964 107.8828 112.662 109.3797 107.987 103.7879 115.5293 107.1834 114.4174 108.8172 108.7273 110.4526 108.0133 106.0678 114.3856 108.8582 108.5885 110.3991 108.1449 106.1246 110.6538 109.6831 110.4458 109.4727 110.4494 106.0268 118.8061 120.2227 120.7331 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 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 2 2 4 4 2 2 3 3 1 22 1 1 6 6 1 7 1 1 1 5 5 5 4 22 22 22 25 25 25 26 26 26 13 13 25 25 26 26 22 22 22 23 23 23 24 24 24 14 14 23 23 24 24 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 19 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 3 3 3 4 4 4 4 6 6 22 22 22 22 5 5 7 7 7 7 7 7 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 22 6 22 5 7 5 7 5 5 11 12 11 12 6 6 8 9 10 8 9 10 3 15 16 17 15 16 17 15 16 17 3 12 3 12 3 12 15 18 19 15 18 19 15 18 19 3 11 3 11 3 11 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 21 178.3805 0.6479 0.2185 -177.5141 -179.3362 0.3447 -0.9239 178.757 0.5833 178.5611 143.7497 -41.8142 -33.6576 140.7784 1.3088 -178.403 57.8665 177.1659 -63.5083 -122.481 -3.1817 116.1441 -1.1509 -42.6646 -166.7291 78.1663 76.4046 -47.6599 -162.7645 -166.4599 69.4756 -45.629 -160.6295 24.9638 79.1703 -95.2364 -39.2236 146.3697 40.8903 164.8937 -79.987 -73.9853 50.0181 165.1374 169.6891 -66.3075 48.8118 161.4516 -24.2208 -80.3374 93.9902 36.6834 -148.989 61.2657 -177.8568 -61.3506 -175.5472 -54.6697 61.8365 -59.9594 60.9181 177.4243 -60.0939 178.9037 62.5203 176.7302 55.7278 -60.6556 61.0285 -59.9739 -176.3573 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 Berny optimization. local minimum Step number 11 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00398 0.00449 0.00662 0.00964 0.01133 0.01411 0.01646 0.01776 0.02301 0.02682 0.03332 0.03553 0.04073 0.04775 0.04949 0.05243 0.05522 0.05658 0.05931 0.06363 0.06908 0.07541 0.07939 0.08120 0.08262 0.08269 0.08538 0.08749 0.08858 0.10350 0.12162 0.12844 0.15856 0.16011 0.16047 0.16163 0.16498 0.17250 0.21137 0.23349 0.23882 0.24525 0.24818 0.24995 0.25431 0.26108 0.26934 0.28230 0.29049 0.29155 0.33825 0.33850 0.33859 0.33908 0.34171 0.34308 0.34762 0.34795 0.35052 0.36440 0.36632 0.37112 0.37248 0.37526 0.38755 0.40815 0.45719 0.48924 0.53850 0.61333 0.67054 -6.91301131e-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 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 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 2.03959 2.61823 2.53631 2.60475 2.92811 2.55650 2.73977 2.43728 2.06234 2.05784 2.06283 2.90593 2.97575 2.08816 2.06858 2.90821 2.98698 2.08735 2.07266 2.89481 2.07141 2.07590 2.89487 2.07156 2.07579 2.07118 2.07775 2.30570 2.13395 1.84354 1.85460 2.26712 2.16146 1.92652 2.25988 2.09674 1.87852 1.92160 1.92308 1.87324 1.92553 1.91352 1.91518 1.91286 1.99265 1.89656 1.95449 1.81300 1.96144 1.83138 1.98573 1.89237 1.93632 1.81834 1.98284 1.83561 1.95865 1.92970 1.90630 1.91906 1.89373 1.85298 1.95723 1.92858 1.90613 1.92014 1.89427 1.85423 1.95381 1.91710 1.90820 1.91482 1.90730 1.86022 2.10616 2.11156 2.06224 3.14071 -0.00426 -0.00114 3.13707 -3.14040 -0.00991 0.00143 3.13191 0.00047 -3.13800 -3.09289 -0.03920 0.04480 3.09849 -0.00117 -3.13285 1.01225 3.09487 -1.10511 -2.14138 -0.05876 2.02445 0.00040 -0.76790 -2.91748 1.33287 1.24638 -0.90320 -2.93604 -3.02191 1.11170 -0.92114 -2.69146 0.53560 1.52913 -1.52700 -0.44095 2.78611 0.78082 2.92996 -1.31961 -1.23332 0.91582 2.94943 3.04244 -1.09160 0.94201 2.68583 -0.54151 -1.54003 1.51581 0.44783 -2.77951 1.04458 -3.10689 -1.07142 -3.08305 -0.95133 1.08413 -1.06346 1.06826 3.10373 -1.05292 3.09725 1.06360 3.07638 0.94336 -1.09029 1.05438 -1.07864 -3.11228 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 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 0.00009 -0.00004 -0.00005 -0.00008 -0.00004 0.00007 0.00003 0.00001 -0.00000 0.00000 -0.00008 -0.00005 -0.00005 0.00002 -0.00008 -0.00017 0.00007 -0.00002 0.00002 0.00001 0.00000 0.00006 0.00000 0.00001 -0.00002 0.00003 0.00001 -0.00010 0.00009 0.00008 0.00002 -0.00010 -0.00025 0.00005 0.00019 0.00033 -0.00026 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00007 0.00003 -0.00000 0.00023 -0.00014 -0.00002 0.00006 0.00000 0.00006 -0.00019 -0.00001 0.00007 -0.00008 0.00002 -0.00003 0.00007 0.00002 0.00000 0.00001 -0.00003 -0.00004 0.00004 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00004 0.00001 0.00030 0.00012 -0.00016 -0.00035 -0.00019 -0.00022 0.00022 0.00019 0.00004 0.00022 0.00028 -0.00010 0.00006 -0.00032 -0.00020 -0.00017 -0.00011 -0.00011 -0.00012 -0.00014 -0.00015 -0.00015 0.00009 -0.00034 -0.00039 -0.00039 -0.00007 -0.00012 -0.00012 -0.00007 -0.00012 -0.00012 -0.00012 0.00026 -0.00027 0.00010 -0.00032 0.00006 -0.00020 -0.00016 -0.00019 0.00000 0.00004 0.00001 -0.00011 -0.00007 -0.00011 0.00038 0.00001 0.00029 -0.00008 0.00025 -0.00012 0.00017 0.00017 0.00015 0.00019 0.00019 0.00018 0.00024 0.00024 0.00023 0.00013 0.00016 0.00014 0.00013 0.00016 0.00014 0.00009 0.00012 0.00010 0.00002 -0.00010 0.00001 0.00007 0.00003 0.00002 -0.00007 -0.00005 -0.00001 0.00000 -0.00001 0.00005 0.00006 -0.00003 -0.00001 0.00006 0.00006 -0.00003 -0.00004 0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00002 0.00005 0.00014 -0.00019 0.00001 -0.00003 0.00002 0.00031 -0.00014 -0.00018 -0.00033 0.00018 -0.00005 -0.00003 -0.00006 0.00004 0.00005 0.00004 -0.00007 -0.00005 0.00005 0.00003 0.00000 0.00004 0.00004 -0.00001 -0.00003 -0.00010 0.00005 0.00006 0.00003 -0.00001 0.00005 -0.00001 -0.00004 -0.00002 0.00004 0.00003 0.00002 -0.00003 -0.00005 -0.00001 -0.00004 0.00008 -0.00001 -0.00005 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00012 -0.00015 -0.00004 -0.00006 0.00010 -0.00004 0.00002 -0.00012 0.00004 0.00006 -0.00002 -0.00002 -0.00004 -0.00004 0.00000 0.00013 -0.00014 -0.00014 -0.00013 -0.00029 -0.00029 -0.00028 -0.00003 -0.00013 -0.00013 -0.00013 -0.00017 -0.00017 -0.00017 -0.00012 -0.00012 -0.00011 0.00001 0.00001 0.00008 0.00008 0.00002 0.00001 -0.00012 -0.00012 -0.00010 -0.00001 -0.00001 0.00001 -0.00006 -0.00005 -0.00004 0.00011 0.00011 0.00006 0.00006 0.00008 0.00008 0.00011 0.00008 0.00014 0.00011 0.00008 0.00014 0.00006 0.00003 0.00008 0.00006 0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00008 0.00004 0.00004 0.00002 -0.00001 -0.00003 0.00002 -0.00005 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00003 0.00001 -0.00008 0.00001 -0.00002 -0.00011 0.00004 -0.00006 0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00006 0.00004 -0.00010 0.00009 -0.00001 -0.00008 0.00007 -0.00009 0.00002 0.00001 -0.00008 -0.00002 -0.00003 -0.00003 0.00002 0.00003 0.00003 -0.00014 -0.00001 0.00004 0.00026 -0.00014 0.00002 0.00010 -0.00001 0.00003 -0.00030 0.00003 0.00012 -0.00005 0.00001 0.00002 0.00006 -0.00002 -0.00002 0.00005 -0.00001 -0.00002 0.00001 -0.00004 -0.00001 -0.00007 0.00006 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00000 0.00018 -0.00003 -0.00020 -0.00041 -0.00009 -0.00026 0.00024 0.00007 0.00008 0.00028 0.00026 -0.00012 0.00002 -0.00036 -0.00020 -0.00005 -0.00024 -0.00025 -0.00025 -0.00043 -0.00044 -0.00044 0.00007 -0.00048 -0.00053 -0.00052 -0.00024 -0.00029 -0.00028 -0.00019 -0.00024 -0.00023 -0.00011 0.00026 -0.00019 0.00018 -0.00030 0.00007 -0.00032 -0.00028 -0.00030 -0.00001 0.00004 0.00001 -0.00017 -0.00012 -0.00014 0.00049 0.00012 0.00035 -0.00002 0.00034 -0.00004 0.00028 0.00025 0.00029 0.00030 0.00027 0.00031 0.00030 0.00026 0.00031 0.00018 0.00017 0.00016 0.00015 0.00013 0.00012 0.00017 0.00016 0.00015 2.03961 2.61822 2.53628 2.60477 2.92805 2.55648 2.73977 2.43727 2.06235 2.05784 2.06282 2.90591 2.97576 2.08807 2.06860 2.90819 2.98687 2.08739 2.07260 2.89484 2.07141 2.07591 2.89488 2.07156 2.07580 2.07116 2.07777 2.30576 2.13398 1.84344 1.85470 2.26710 2.16138 1.92658 2.25980 2.09675 1.87853 1.92152 1.92306 1.87321 1.92550 1.91354 1.91521 1.91289 1.99251 1.89655 1.95454 1.81327 1.96130 1.83140 1.98583 1.89237 1.93635 1.81804 1.98287 1.83573 1.95860 1.92971 1.90633 1.91912 1.89371 1.85296 1.95728 1.92857 1.90612 1.92016 1.89424 1.85422 1.95374 1.91716 1.90820 1.91480 1.90733 1.86023 2.10615 2.11153 2.06224 3.14090 -0.00429 -0.00134 3.13666 -3.14048 -0.01017 0.00167 3.13199 0.00055 -3.13772 -3.09262 -0.03931 0.04481 3.09812 -0.00137 -3.13289 1.01201 3.09462 -1.10536 -2.14181 -0.05920 2.02401 0.00046 -0.76837 -2.91801 1.33235 1.24615 -0.90349 -2.93632 -3.02210 1.11145 -0.92138 -2.69157 0.53586 1.52893 -1.52682 -0.44125 2.78619 0.78049 2.92969 -1.31991 -1.23333 0.91586 2.94945 3.04227 -1.09173 0.94186 2.68633 -0.54139 -1.53968 1.51579 0.44816 -2.77955 1.04487 -3.10664 -1.07113 -3.08274 -0.95106 1.08445 -1.06316 1.06852 3.10404 -1.05274 3.09742 1.06376 3.07652 0.94349 -1.09017 1.05455 -1.07848 -3.11214 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.001616 0.000388 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.308751e-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 1 1 1 3 3 4 4 5 7 7 7 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 2 3 4 6 22 5 7 6 8 9 10 13 22 25 26 14 22 23 24 15 16 17 15 18 19 20 21 1.0793 1.3855 1.3422 1.3784 1.5495 1.3528 1.4498 1.2898 1.0913 1.089 1.0916 1.5378 1.5747 1.105 1.0946 1.539 1.5806 1.1046 1.0968 1.5319 1.0961 1.0985 1.5319 1.0962 1.0985 1.096 1.0995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 4 4 4 8 8 9 13 13 13 22 22 25 14 14 14 22 22 23 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 3 3 11 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 3 4 4 6 22 22 5 7 7 6 5 8 9 10 9 10 10 22 25 26 25 26 26 22 23 24 23 24 24 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 12 132.1069 122.2662 105.6269 106.2608 129.8964 123.8425 110.3812 129.4817 120.1341 107.6315 110.0995 110.1846 107.3286 110.3245 109.6367 109.7315 109.5988 114.1702 108.6651 111.9843 103.8775 112.3825 104.9302 113.774 108.4248 110.9432 104.1832 113.6085 105.1729 112.2222 110.5638 109.2232 109.9543 108.5025 106.1678 112.1411 110.4993 109.2134 110.0161 108.5339 106.2397 111.9449 109.8417 109.3316 109.7113 109.2801 106.5827 120.674 120.9832 118.1576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2 2 4 4 2 2 3 3 1 22 1 1 6 6 1 7 1 1 1 5 5 5 4 22 22 22 25 25 25 26 26 26 13 13 25 25 26 26 22 22 22 23 23 23 24 24 24 14 14 23 23 24 24 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 3 3 3 4 4 4 4 6 6 22 22 22 22 5 5 7 7 7 7 7 7 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 22 6 22 5 7 5 7 5 5 11 12 11 12 6 6 8 9 10 8 9 10 3 15 16 17 15 16 17 15 16 17 3 12 3 12 3 12 15 18 19 15 18 19 15 18 19 3 11 3 11 3 11 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 179.9497 -0.2442 -0.0653 179.7409 -179.9315 -0.5678 0.0817 179.4453 0.027 -179.7939 -177.2094 -2.2458 2.5666 177.5302 -0.0668 -179.4989 57.9975 177.3231 -63.3181 -122.6922 -3.3667 115.9922 0.0227 -43.9973 -167.1593 76.3677 71.4125 -51.7495 -168.2224 -173.1426 63.6954 -52.7775 -154.2095 30.6875 87.6125 -87.4905 -25.2645 159.6326 44.7375 167.8744 -75.6083 -70.6641 52.4728 168.9902 174.3187 -62.5444 53.973 153.8868 -31.0261 -88.2375 86.8496 25.6586 -159.2543 59.8503 -178.0115 -61.3878 -176.6456 -54.5074 62.1163 -60.9315 61.2067 177.8304 -60.3279 177.4593 60.9398 176.2633 54.0506 -62.4689 60.4115 -61.8012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.91670000000002 AuxInfo=1/0/N:7,15,13,14,11,12,1,3,22,6,5,4/E:(3,4)(5,6)/CRV:7.3,8.3,10.2,11.2/rA:26nC3HC3NN2N2CHHHCCCCCHHHHHHBHHHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s3s11s12;s12;s12;s11;s11;/rC:2.0139,.4033,-.1443;1.1387,.8014,.3396;3.2317,-.0382,.3391;2.0574,.2117,-1.4739;3.2418,-.3039,-1.8328;3.9394,-.4696,-.7609;1.0361,.4784,-2.4684;.7511,1.5302,-2.4399;1.4592,.2413,-3.4423;.1622,-.1482,-2.2872;4.7335,-1.3687,2.1826;3.537,1.0466,2.8401;4.806,-1.5872,3.7089;3.744,.6063,4.3039;4.9471,-.3056,4.5232;5.6331,-2.2748,3.9294;3.8901,-2.0984,4.036;3.8216,1.501,4.936;2.8445,.0726,4.6396;5.0294,-.5517,5.5866;5.875,.2148,4.2603;3.7935,-.1359,1.8005;4.2741,1.7778,2.5816;2.5813,1.5227,2.7703;5.7123,-1.1556,1.8066;4.4012,-2.282,1.735; 0.000000 1.076369 0.000000 1.382604 2.255098 0.000000 1.344060 2.116726 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-0.00646 -0.00346 -0.00382 0.00306 0.00849 0.00460 0.00073 0.00957 -0.00470 0.00509 -0.00444 -0.00371 0.00072 -0.00043 0.01162 0.00270 0.00022 0.05273 0.02663 -0.02958 -0.05289 -0.07982 -0.02448 -0.03443 -0.05480 -0.02888 0.00254 0.06083 0.03362 -0.04049 -0.06097 -0.21361 -0.05851 -0.60544 0.02802 -0.02161 0.00007 -0.00071 -0.00280 0.00234 0.00106 0.00186 0.00075 -0.00167 0.00379 0.00212 -0.00009 0.00082 0.00235 -0.00278 -0.00001 -0.00303 -0.00062 -0.00158 -0.00335 -0.00184 -0.00021 0.00496 0.00072 -0.00287 -0.00105 -0.00490 -0.00088 -0.00312 -0.00133 -0.00010 0.00273 -0.04291 0.09365 -0.05725 0.01179 0.03759 0.00856 -0.00588 0.05664 0.03328 0.00048 -0.05410 0.10747 -0.07686 -0.00723 0.10424 -0.02972 -0.31043 0.92219 0.34962 0.00004 -0.00055 0.00234 -0.00130 -0.00047 -0.00053 -0.00060 0.00129 -0.00275 -0.00126 -0.00005 0.00292 0.00214 -0.00316 -0.00102 0.00030 0.00067 0.00069 0.00196 0.00027 -0.00015 0.00417 0.00118 -0.00290 0.00037 0.00169 0.00126 0.00131 -0.00187 -0.00059 0.02424 0.03696 -0.05357 0.04388 -0.03888 -0.08328 -0.00330 -0.03212 -0.05653 -0.03101 0.02416 0.03468 -0.06799 0.05060 -0.04404 -0.20967 -0.03079 -0.54150 -0.09996 -0.02915 -0.00058 0.00110 -0.00225 0.00173 0.00076 -0.00329 -0.00096 -0.00238 -0.00234 -0.00108 -0.00008 -0.00087 0.00453 -0.00427 -0.00016 0.00433 0.00054 0.00049 0.00354 0.00220 -0.00011 0.00385 -0.00185 0.00010 -0.00062 -0.00287 -0.00059 -0.00232 0.00062 0.00096 -0.00777 -0.07791 -0.04084 0.07975 0.03386 0.03878 0.00497 -0.00559 0.05326 0.03203 0.00125 -0.10566 -0.07770 0.05895 0.01991 0.08333 0.05783 -0.18303 0.40148 0.26635 0.00001 0.00186 -0.00436 0.00447 0.00036 0.00079 -0.00039 0.00080 0.00171 0.00039 0.00036 -0.00332 0.00082 -0.00058 -0.00027 -0.00139 0.00067 0.00023 -0.00205 -0.00125 -0.00088 0.00171 -0.00145 0.00231 0.00113 0.00138 -0.00056 0.00066 0.00042 -0.00064 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 H 1S 2S 3PX 3PY 3PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 H 1S|2S|3PX|3PY|3PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ 1.99615 0.68812 0.68180 0.70863 0.67038 0.41434 0.31907 0.28354 0.14639 0.01655 0.00916 0.01195 0.00534 0.00765 0.52440 0.28460 0.00371 0.00612 0.00266 1.99693 0.67714 0.66312 0.64328 0.76314 0.52307 0.28151 0.19226 0.12530 0.00946 0.00781 0.01284 0.00771 0.00694 1.99702 0.78402 0.84776 0.82417 0.83727 0.73806 0.44895 0.38708 0.33794 0.01370 0.01319 0.01273 0.01128 0.01084 1.99732 0.84470 0.69311 0.72378 0.89715 0.81971 0.31043 0.31310 0.40297 0.01814 0.01362 0.01242 0.01258 0.01377 1.99758 0.82214 0.78419 0.84908 0.72392 0.89069 0.46727 0.50499 0.22190 0.01074 0.01470 0.01355 0.00943 0.00779 1.99620 0.66019 0.69574 0.74108 0.67441 0.56816 0.27122 0.33121 0.25673 0.00684 0.01051 0.00902 0.01226 0.00376 0.52679 0.29343 0.00207 0.00672 0.00216 0.52269 0.28285 0.00203 0.00376 0.00528 0.52677 0.29208 0.00660 0.00224 0.00209 1.99696 0.64324 0.71887 0.71466 0.68105 0.60016 0.36454 0.35077 0.25397 0.00680 0.00456 0.00826 0.00318 0.00520 1.99697 0.64353 0.68699 0.72048 0.70161 0.59939 0.33785 0.35875 0.28275 0.00846 0.00384 0.00554 0.00228 0.00810 1.99676 0.64705 0.70788 0.69187 0.68209 0.58121 0.34337 0.27645 0.25565 0.01022 0.00537 0.00827 0.00377 0.01097 1.99676 0.64750 0.69285 0.70458 0.68349 0.58001 0.28151 0.31726 0.27555 0.00844 0.00517 0.01046 0.00545 0.00909 1.99676 0.64793 0.69095 0.69264 0.70407 0.58004 0.27982 0.27314 0.31534 0.01099 0.00320 0.00629 0.00601 0.01128 0.53238 0.34856 0.00550 0.00330 0.00232 0.53014 0.35046 0.00477 0.00389 0.00248 0.53251 0.34959 0.00223 0.00508 0.00380 0.53007 0.34986 0.00474 0.00388 0.00251 0.53140 0.34726 0.00226 0.00242 0.00646 0.52905 0.35682 0.00484 0.00380 0.00248 1.99609 0.55616 0.37057 0.45903 0.58298 0.33886 0.11429 0.12045 0.11097 0.01401 0.01031 0.01101 0.00822 0.00852 0.51670 0.34560 0.00420 0.00539 0.00288 0.52615 0.35890 0.00595 0.00347 0.00255 0.51620 0.34687 0.00618 0.00363 0.00275 0.52223 0.33491 0.00291 0.00552 0.00366 Mulliken charges: 1 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 C H C N N N C H H H C C C C C H H H H H H B H H H H 0.040937 0.178516 0.089491 -0.264007 -0.072809 -0.317958 -0.237329 0.168815 0.183381 0.170209 -0.352212 -0.356547 -0.220944 -0.218135 -0.218452 0.107950 0.108260 0.106802 0.108942 0.110200 0.103003 0.298536 0.125231 0.102982 0.124373 0.130764 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 40 41 42 43 44 45 46 47 48 49 O O O O O V V V V V -0.370866 -0.364600 -0.355595 -0.339946 -0.338816 0.037862 0.076921 0.165060 0.180201 0.186506 1.643528 1.483632 1.639027 1.721387 1.352309 1.109495 2.015815 1.119784 1.076571 0.988043 4.988562051773D+02 -3.2485 4.0297 -0.3889 5.1906 -86.2302 -74.3832 -69.6134 11.1549 4.8111 -5.0792 -9.4879 2.3591 7.1288 11.1549 4.8111 -5.0792 -778.8935 56.8227 -285.5631 -255.2569 53.2343 -66.7064 -251.1436 24.2248 -86.3042 -11.0825 -5845.5153 -455.0577 -3260.3143 440.8571 -1341.6430 329.4857 96.2293 -1453.4091 76.0474 -1074.7871 -1545.1466 -624.8608 9.8110 -465.7974 122.1981 0 -502.2393818 9.697E-9 1.165E-5 -7.0540175,1.7539045,5.300113,8.2933751,3.5769167,-3.7762449 C01 [X(C8H14B1N3)] -1.278048 1.5854119 -0.1530007 -0.000033562 -0.000008860 0.000000561 -0.000002782 0.000004928 0.000000702 0.000005505 0.000009135 -0.000017021 0.000037275 0.000013413 0.000003588 -0.000005331 -0.000011189 0.000025381 0.000011178 -0.000019385 -0.000005472 -0.000007986 0.000005489 -0.000002277 0.000001786 -0.000000589 0.000000025 0.000006488 -0.000002480 -0.000000598 0.000005371 -0.000006807 0.000000280 0.000035602 0.000021657 -0.000002335 -0.000031121 0.000004386 -0.000007363 -0.000001528 0.000004781 -0.000015180 0.000005412 0.000003836 -0.000009310 0.000000982 0.000003634 0.000018533 -0.000003277 -0.000004687 0.000001170 -0.000003263 0.000000895 0.000003925 -0.000003264 0.000003314 -0.000001065 -0.000003796 -0.000001949 0.000001368 -0.000003638 0.000007708 -0.000004186 0.000002442 0.000003906 -0.000000806 -0.000024767 -0.000000296 0.000009367 0.000017515 -0.000004215 -0.000008417 0.000012113 -0.000016696 0.000002020 -0.000010367 -0.000012768 0.000013251 -0.000006987 0.000002836 -0.000006142 148.91670000000002 AuxInfo=1/0/N:7,15,13,14,11,12,1,3,22,6,5,4/E:(3,4)(5,6)/CRV:7.3,8.3,10.2,11.2/rA:26nC3HC3NN2N2CHHHCCCCCHHHHHHBHHHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s3s11s12;s12;s12;s11;s11;/rC:2.1806,.5949,-.1807;1.6535,1.4524,.2088;3.1306,-.2444,.3785;1.9828,.1375,-1.4269;2.7628,-.9427,-1.6616;3.4455,-1.1715,-.5916;1.0886,.6273,-2.4576;1.3098,1.672,-2.6828;1.2529,.0188,-3.3456;.05,.5317,-2.1352;4.8917,-1.2547,2.1807;3.401,.909,2.8316;4.9855,-1.5419,3.6885;3.5784,.4815,4.2993;4.897,-.2638,4.5283;5.9122,-2.079,3.9212;4.1634,-2.2091,3.9814;3.5195,1.3523,4.9626;2.7493,-.1796,4.586;5.0032,-.509,5.5913;5.7371,.398,4.2735;3.7699,-.2211,1.7898;4.1181,1.7209,2.6154;2.4102,1.3501,2.6687;5.8276,-.7659,1.855;4.8342,-2.1752,1.5911; Gaussian 16 GINC-IRENE3038 ZOUBRITL QHBcyclo_DZ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.91670000000002 AuxInfo=1/0/N:7,15,13,14,11,12,1,3,22,6,5,4/E:(3,4)(5,6)/CRV:7.3,8.3,10.2,11.2/rA:26nC3HC3NN2N2CHHHCCCCCHHHHHHBHHHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s3s11s12;s12;s12;s11;s11;/rC:2.1806,.5949,-.1807;1.6535,1.4524,.2088;3.1306,-.2444,.3785;1.9828,.1375,-1.4269;2.7628,-.9427,-1.6616;3.4455,-1.1715,-.5916;1.0886,.6273,-2.4576;1.3098,1.672,-2.6828;1.2529,.0188,-3.3456;.05,.5317,-2.1352;4.8917,-1.2547,2.1807;3.401,.909,2.8316;4.9855,-1.5419,3.6885;3.5784,.4815,4.2993;4.897,-.2638,4.5283;5.9122,-2.079,3.9212;4.1634,-2.2091,3.9814;3.5195,1.3523,4.9626;2.7493,-.1796,4.586;5.0032,-.509,5.5913;5.7371,.3981,4.2735;3.7699,-.2211,1.7898;4.1181,1.7209,2.6154;2.4102,1.3501,2.6687;5.8276,-.7659,1.855;4.8342,-2.1752,1.5911; QHBcyclo_DZ Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 1 1 3 3 4 4 5 7 7 7 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 2 3 4 6 22 5 7 6 8 9 10 13 22 25 26 14 22 23 24 15 16 17 15 18 19 20 21 1.0793 1.3855 1.3422 1.3784 1.5495 1.3528 1.4498 1.2898 1.0913 1.089 1.0916 1.5378 1.5747 1.105 1.0946 1.539 1.5806 1.1046 1.0968 1.5319 1.0961 1.0985 1.5319 1.0962 1.0985 1.096 1.0995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 4 4 4 8 8 9 13 13 13 22 22 25 14 14 14 22 22 23 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 3 3 11 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 3 4 4 6 22 22 5 7 7 6 5 8 9 10 9 10 10 22 25 26 25 26 26 22 23 24 23 24 24 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 12 132.1069 122.2662 105.6269 106.2608 129.8964 123.8425 110.3812 129.4817 120.1341 107.6315 110.0995 110.1846 107.3286 110.3245 109.6367 109.7315 109.5988 114.1702 108.6651 111.9843 103.8775 112.3825 104.9302 113.774 108.4248 110.9432 104.1832 113.6085 105.1729 112.2222 110.5638 109.2232 109.9543 108.5025 106.1678 112.1411 110.4993 109.2134 110.0161 108.5339 106.2397 111.9449 109.8417 109.3316 109.7113 109.2801 106.5827 120.674 120.9832 118.1576 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2 2 4 4 2 2 3 3 1 22 1 1 6 6 1 7 1 1 1 5 5 5 4 22 22 22 25 25 25 26 26 26 13 13 25 25 26 26 22 22 22 23 23 23 24 24 24 14 14 23 23 24 24 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 19 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 3 3 3 4 4 4 4 6 6 22 22 22 22 5 5 7 7 7 7 7 7 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 22 6 22 5 7 5 7 5 5 11 12 11 12 6 6 8 9 10 8 9 10 3 15 16 17 15 16 17 15 16 17 3 12 3 12 3 12 15 18 19 15 18 19 15 18 19 3 11 3 11 3 11 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 21 179.9497 -0.2442 -0.0653 179.7409 -179.9315 -0.5678 0.0817 179.4453 0.027 -179.7939 -177.2094 -2.2458 2.5666 177.5302 -0.0668 -179.4989 57.9975 177.3231 -63.3181 -122.6922 -3.3667 115.9922 0.0227 -43.9973 -167.1593 76.3677 71.4125 -51.7495 -168.2224 -173.1426 63.6954 -52.7775 -154.2095 30.6875 87.6125 -87.4905 -25.2645 159.6326 44.7375 167.8744 -75.6083 -70.6641 52.4728 168.9902 174.3187 -62.5444 53.973 153.8868 -31.0261 -88.2375 86.8496 25.6586 -159.2543 59.8503 -178.0115 -61.3878 -176.6456 -54.5074 62.1163 -60.9315 61.2067 177.8304 -60.3279 177.4593 60.9398 176.2633 54.0506 -62.4689 60.4115 -61.8012 -178.3207 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00001 0.00122 0.00268 0.00453 0.00503 0.00877 0.00934 0.01049 0.01255 0.01767 0.02464 0.02864 0.03049 0.03950 0.03954 0.04011 0.04266 0.04417 0.05531 0.05584 0.05960 0.06105 0.06117 0.06449 0.06763 0.06891 0.07073 0.07354 0.07822 0.08036 0.08246 0.10252 0.10450 0.10777 0.12117 0.13561 0.14470 0.14807 0.16908 0.16995 0.18125 0.19357 0.20358 0.21344 0.22871 0.23878 0.25779 0.27440 0.27789 0.28250 0.28563 0.29381 0.32148 0.32269 0.33079 0.33093 0.33245 0.33720 0.33826 0.33914 0.34206 0.34452 0.34701 0.34911 0.35504 0.36218 0.38239 0.38837 0.43604 0.44332 0.55378 0.59842 Angle between NR and scaled steps= 1.28 degrees. Angle between quadratic step and forces= 84.69 degrees. 1 2 3 0.01157579 0.00022686 0.00000006 0.00021983 0.00000072 0.00000071 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 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 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 2.03959 2.61823 2.53631 2.60475 2.92811 2.55650 2.73977 2.43728 2.06234 2.05784 2.06283 2.90593 2.97575 2.08816 2.06858 2.90821 2.98698 2.08735 2.07266 2.89481 2.07141 2.07590 2.89487 2.07156 2.07579 2.07118 2.07775 2.30570 2.13395 1.84354 1.85460 2.26712 2.16146 1.92652 2.25988 2.09674 1.87852 1.92160 1.92308 1.87324 1.92553 1.91352 1.91518 1.91286 1.99265 1.89656 1.95449 1.81300 1.96144 1.83138 1.98573 1.89237 1.93632 1.81834 1.98284 1.83561 1.95865 1.92970 1.90630 1.91906 1.89373 1.85298 1.95723 1.92858 1.90613 1.92014 1.89427 1.85423 1.95381 1.91710 1.90820 1.91482 1.90730 1.86022 2.10616 2.11156 2.06224 3.14071 -0.00426 -0.00114 3.13707 -3.14040 -0.00991 0.00143 3.13191 0.00047 -3.13800 -3.09289 -0.03920 0.04480 3.09849 -0.00117 -3.13285 1.01225 3.09487 -1.10511 -2.14138 -0.05876 2.02445 0.00040 -0.76790 -2.91748 1.33287 1.24638 -0.90320 -2.93604 -3.02191 1.11170 -0.92114 -2.69146 0.53560 1.52913 -1.52700 -0.44095 2.78611 0.78082 2.92996 -1.31961 -1.23332 0.91582 2.94943 3.04244 -1.09160 0.94201 2.68583 -0.54151 -1.54003 1.51581 0.44783 -2.77951 1.04458 -3.10689 -1.07142 -3.08305 -0.95133 1.08413 -1.06346 1.06826 3.10373 -1.05292 3.09725 1.06360 3.07638 0.94336 -1.09029 1.05438 -1.07864 -3.11228 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 -0.00001 -0.00005 -0.00004 0.00001 0.00003 -0.00019 -0.00000 0.00017 -0.00004 0.00002 -0.00009 0.00002 -0.00006 -0.00012 0.00006 -0.00006 0.00005 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00005 0.00005 -0.00008 0.00002 0.00005 -0.00010 -0.00001 -0.00000 -0.00005 -0.00111 0.00026 0.00081 0.00022 0.00003 -0.00020 -0.00013 0.00000 0.00007 0.00030 -0.00018 -0.00002 0.00028 0.00003 0.00005 -0.00054 0.00004 0.00009 -0.00008 0.00003 0.00006 0.00007 -0.00004 -0.00003 0.00006 -0.00000 -0.00002 0.00002 -0.00005 -0.00001 -0.00009 0.00008 -0.00002 -0.00003 0.00005 0.00001 0.00002 -0.00014 0.00007 0.00051 -0.00071 -0.00043 -0.00166 -0.00016 -0.00585 0.00067 -0.00502 0.00004 0.00118 -0.00011 -0.00074 -0.00152 -0.00215 -0.00066 0.00442 -0.03740 -0.03760 -0.03723 -0.04356 -0.04377 -0.04340 0.00037 -0.00049 -0.00054 -0.00055 -0.00020 -0.00025 -0.00026 -0.00018 -0.00023 -0.00024 -0.00082 -0.00019 -0.00094 -0.00032 -0.00100 -0.00037 -0.00082 -0.00075 -0.00078 -0.00032 -0.00026 -0.00029 -0.00047 -0.00041 -0.00043 0.00143 0.00081 0.00126 0.00064 0.00106 0.00044 0.00052 0.00048 0.00053 0.00055 0.00050 0.00055 0.00052 0.00048 0.00053 0.00025 0.00022 0.00020 0.00020 0.00018 0.00015 0.00023 0.00021 0.00018 0.00001 0.00000 -0.00003 -0.00001 -0.00005 -0.00004 0.00001 0.00003 -0.00019 -0.00000 0.00017 -0.00004 0.00002 -0.00009 0.00002 -0.00006 -0.00012 0.00006 -0.00006 0.00005 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00005 0.00005 -0.00008 0.00002 0.00005 -0.00010 -0.00001 0.00000 -0.00005 -0.00111 0.00026 0.00081 0.00022 0.00003 -0.00020 -0.00013 0.00000 0.00007 0.00030 -0.00018 -0.00002 0.00028 0.00003 0.00005 -0.00054 0.00004 0.00009 -0.00008 0.00003 0.00006 0.00007 -0.00004 -0.00003 0.00006 -0.00000 -0.00002 0.00002 -0.00005 -0.00001 -0.00009 0.00008 -0.00002 -0.00003 0.00005 0.00001 0.00002 -0.00014 0.00007 0.00051 -0.00071 -0.00043 -0.00166 -0.00016 -0.00585 0.00067 -0.00502 0.00004 0.00118 -0.00011 -0.00074 -0.00152 -0.00215 -0.00066 0.00442 -0.03740 -0.03760 -0.03723 -0.04356 -0.04377 -0.04340 0.00037 -0.00049 -0.00054 -0.00055 -0.00020 -0.00025 -0.00026 -0.00018 -0.00023 -0.00024 -0.00082 -0.00019 -0.00094 -0.00032 -0.00100 -0.00037 -0.00082 -0.00075 -0.00078 -0.00032 -0.00026 -0.00029 -0.00047 -0.00041 -0.00043 0.00143 0.00081 0.00126 0.00064 0.00106 0.00044 0.00052 0.00048 0.00053 0.00055 0.00050 0.00055 0.00052 0.00048 0.00053 0.00025 0.00023 0.00020 0.00020 0.00018 0.00015 0.00023 0.00021 0.00018 2.03961 2.61823 2.53628 2.60474 2.92806 2.55646 2.73978 2.43731 2.06215 2.05784 2.06300 2.90590 2.97577 2.08806 2.06860 2.90815 2.98686 2.08741 2.07260 2.89486 2.07141 2.07591 2.89488 2.07157 2.07580 2.07116 2.07777 2.30573 2.13397 1.84348 1.85465 2.26704 2.16148 1.92656 2.25978 2.09672 1.87853 1.92155 1.92197 1.87350 1.92633 1.91374 1.91520 1.91265 1.99251 1.89656 1.95457 1.81330 1.96126 1.83136 1.98601 1.89240 1.93638 1.81780 1.98289 1.83570 1.95856 1.92973 1.90636 1.91913 1.89369 1.85294 1.95729 1.92857 1.90612 1.92016 1.89423 1.85422 1.95372 1.91718 1.90818 1.91479 1.90735 1.86023 2.10618 2.11142 2.06231 3.14123 -0.00497 -0.00157 3.13541 -3.14056 -0.01576 0.00210 3.12689 0.00052 -3.13682 -3.09299 -0.03993 0.04327 3.09633 -0.00183 -3.12843 0.97485 3.05727 -1.14234 -2.18495 -0.10253 1.98104 0.00076 -0.76838 -2.91802 1.33232 1.24619 -0.90344 -2.93629 -3.02209 1.11146 -0.92138 -2.69228 0.53541 1.52819 -1.52731 -0.44195 2.78574 0.78000 2.92921 -1.32039 -1.23364 0.91556 2.94915 3.04197 -1.09201 0.94157 2.68726 -0.54070 -1.53878 1.51645 0.44889 -2.77907 1.04510 -3.10641 -1.07089 -3.08250 -0.95083 1.08469 -1.06293 1.06874 3.10426 -1.05267 3.09747 1.06380 3.07658 0.94354 -1.09014 1.05461 -1.07843 -3.11210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000007 0.073740 0.011577 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.617816e-07 0.000000 1.079305 0.000000 1.385506 2.256077 0.000000 1.342156 2.124372 2.173208 0.000000 2.212752 3.235043 2.187520 1.352843 0.000000 2.211117 3.276741 1.378374 2.133224 1.289753 0.000000 2.525450 2.847698 3.601874 1.449826 2.429303 3.503285 0.000000 2.859871 2.920149 4.044686 2.094023 3.160789 4.125527 1.091345 0.000000 3.348017 3.853470 4.179046 2.056292 2.457659 3.716065 1.088963 1.782030 0.000000 2.892009 2.985494 4.051124 2.095949 3.123665 4.100403 1.091602 1.785226 1.781824 0.000000 4.043186 4.658672 2.714792 4.838880 4.403808 3.127981 6.286496 6.711883 6.738207 6.727630 0.000000 3.265281 3.198213 2.724143 4.554278 4.901565 4.006104 5.779492 5.946745 6.600376 6.003445 2.706887 0.000000 5.234873 5.672453 4.009994 6.164716 5.824398 4.563784 7.593823 8.027021 8.114623 7.910432 1.537754 3.041631 0.000000 4.694384 4.623910 4.012500 5.954323 6.182784 5.164451 7.202532 7.437294 8.004197 7.338642 3.037734 1.538958 2.539152 0.000000 5.503721 5.667834 4.510128 6.642149 6.582663 5.398562 8.006331 8.283429 8.680917 8.278240 2.548158 2.547970 1.531868 1.531898 0.000000 6.156349 6.662612 4.863544 6.996837 6.509908 5.222459 8.442847 8.880630 8.883566 8.823982 2.179529 4.052342 1.096142 3.485142 2.166617 0.000000 5.396038 5.825765 4.231758 6.285825 5.950615 4.743904 7.678615 8.223003 8.192709 7.864228 2.164208 3.409667 1.098517 2.771806 2.149746 1.754665 0.000000 5.368399 5.107918 4.869740 6.683029 7.051257 6.101187 7.841823 7.964690 8.714469 7.942923 4.051960 2.179836 3.485541 1.096222 2.167489 4.310890 3.749847 0.000000 4.862568 4.798362 4.225228 6.069852 6.294095 5.317560 7.281571 7.637758 8.073975 7.277856 3.395779 2.165096 2.768045 1.098460 2.150137 3.748884 2.546460 1.755511 0.000000 6.519314 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Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=884692618. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.05D-14 1.23D-09 XBig12= 4.98D+01 2.60D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.05D-14 1.23D-09 XBig12= 5.08D+00 5.46D-01. 78 vectors produced by pass 2 Test12= 1.05D-14 1.23D-09 XBig12= 1.13D-01 5.09D-02. 78 vectors produced by pass 3 Test12= 1.05D-14 1.23D-09 XBig12= 7.58D-04 4.20D-03. 78 vectors produced by pass 4 Test12= 1.05D-14 1.23D-09 XBig12= 6.60D-06 2.65D-04. 78 vectors produced by pass 5 Test12= 1.05D-14 1.23D-09 XBig12= 2.92D-08 1.62D-05. 57 vectors produced by pass 6 Test12= 1.05D-14 1.23D-09 XBig12= 1.40D-10 1.06D-06. 8 vectors produced by pass 7 Test12= 1.05D-14 1.23D-09 XBig12= 5.63D-13 7.60D-08. 3 vectors produced by pass 8 Test12= 1.05D-14 1.23D-09 XBig12= 2.39D-15 4.28D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 536 with 81 vectors. Isotropic polarizability for W= 0.000000 124.04 Bohr**3. 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84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 H 1S|2S|3PX|3PY|3PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ 1.99615 0.68812 0.68180 0.70863 0.67038 0.41434 0.31907 0.28354 0.14639 0.01655 0.00916 0.01195 0.00534 0.00765 0.52440 0.28460 0.00371 0.00612 0.00266 1.99693 0.67714 0.66312 0.64328 0.76314 0.52307 0.28151 0.19226 0.12530 0.00946 0.00781 0.01284 0.00771 0.00694 1.99702 0.78402 0.84776 0.82417 0.83727 0.73806 0.44895 0.38708 0.33794 0.01370 0.01319 0.01273 0.01128 0.01084 1.99732 0.84470 0.69311 0.72378 0.89715 0.81971 0.31043 0.31310 0.40297 0.01814 0.01362 0.01242 0.01258 0.01377 1.99758 0.82214 0.78419 0.84908 0.72392 0.89069 0.46727 0.50499 0.22190 0.01074 0.01470 0.01355 0.00943 0.00779 1.99620 0.66019 0.69574 0.74108 0.67441 0.56816 0.27122 0.33121 0.25673 0.00684 0.01051 0.00902 0.01226 0.00376 0.52679 0.29343 0.00207 0.00672 0.00216 0.52269 0.28285 0.00203 0.00376 0.00528 0.52677 0.29208 0.00660 0.00224 0.00209 1.99696 0.64324 0.71887 0.71466 0.68105 0.60016 0.36454 0.35077 0.25397 0.00680 0.00456 0.00826 0.00318 0.00520 1.99697 0.64353 0.68699 0.72048 0.70161 0.59939 0.33785 0.35875 0.28275 0.00846 0.00384 0.00554 0.00228 0.00810 1.99676 0.64705 0.70788 0.69187 0.68209 0.58121 0.34337 0.27645 0.25565 0.01022 0.00537 0.00827 0.00377 0.01097 1.99676 0.64750 0.69285 0.70458 0.68349 0.58001 0.28151 0.31726 0.27555 0.00844 0.00517 0.01046 0.00545 0.00909 1.99676 0.64793 0.69095 0.69264 0.70407 0.58004 0.27982 0.27314 0.31534 0.01099 0.00320 0.00629 0.00601 0.01128 0.53238 0.34856 0.00550 0.00330 0.00232 0.53014 0.35046 0.00477 0.00389 0.00248 0.53251 0.34959 0.00223 0.00508 0.00380 0.53007 0.34986 0.00474 0.00388 0.00251 0.53140 0.34726 0.00226 0.00242 0.00646 0.52905 0.35682 0.00484 0.00380 0.00248 1.99609 0.55616 0.37057 0.45903 0.58298 0.33886 0.11429 0.12045 0.11097 0.01401 0.01031 0.01101 0.00822 0.00852 0.51670 0.34560 0.00420 0.00539 0.00288 0.52615 0.35890 0.00595 0.00347 0.00255 0.51620 0.34687 0.00618 0.00363 0.00275 0.52223 0.33491 0.00291 0.00552 0.00366 Mulliken charges: 1 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 C H C N N N C H H H C C C C C H H H H H H B H H H H 0.040936 0.178517 0.089491 -0.264008 -0.072809 -0.317958 -0.237329 0.168816 0.183382 0.170209 -0.352211 -0.356547 -0.220944 -0.218135 -0.218452 0.107950 0.108260 0.106801 0.108942 0.110200 0.103003 0.298536 0.125231 0.102982 0.124373 0.130764 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 11 12 13 14 15 22 C C N N N C C C C C C B 0.219453 0.089491 -0.264008 -0.072809 -0.317958 0.285077 -0.097074 -0.128334 -0.004734 -0.002391 -0.005250 0.298536 -0.00000 112.629 -18.791 108.842 26.844 1.164 150.655 113.276 -15.556 115.051 13.817 4.492 131.240 -18.6861 -7.8230 -0.0003 0.0004 0.0008 5.6671 9.7475 41.7191 57.9737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.1483 41.6881 57.9652 97.4799 133.3469 179.0226 242.9071 265.8435 311.9741 333.2141 411.6676 413.2455 435.7436 495.2757 638.5337 648.1392 681.2887 720.3314 743.0488 829.9797 843.8280 863.6183 870.1938 880.1239 921.6788 986.0098 1029.0547 1044.2467 1047.6448 1051.9866 1083.6494 1097.4354 1099.9773 1149.3672 1158.6997 1175.8631 1194.1571 1234.4776 1286.8777 1296.6100 1297.8219 1325.1938 1354.4157 1356.7078 1378.8966 1397.6842 1399.5746 1426.0585 1449.0485 1452.6660 1463.6417 1499.3617 1503.0452 1504.9467 1510.1912 1523.6764 1542.6072 1585.4732 2997.5239 3003.3134 3039.3629 3046.0565 3046.9927 3086.4083 3090.4738 3093.5961 3096.2338 3101.4853 3116.4530 3177.1681 3209.7987 3310.9058 1.0502 3.0271 3.8887 3.9227 3.2298 1.8859 3.3872 4.8496 3.2200 1.8594 2.1079 2.1612 3.7484 2.3118 1.7740 2.8551 3.3787 4.4278 6.1880 2.8222 1.7472 1.5218 1.3076 2.6561 2.3818 3.3261 1.5937 2.5512 1.1727 1.5969 3.7104 1.8504 2.2142 1.7979 1.3202 1.4836 2.0517 1.5174 1.4158 1.4914 2.9774 2.8331 1.7618 2.0172 1.4252 1.6019 1.5739 4.1186 1.1034 1.0894 1.3550 1.0407 1.3818 1.0938 1.0910 1.0936 2.7127 5.0983 1.0705 1.0692 1.0666 1.0625 1.0624 1.0901 1.0335 1.1028 1.0970 1.1029 1.0887 1.1070 1.1048 1.1003 0.0001 0.0031 0.0077 0.0220 0.0338 0.0356 0.1178 0.2019 0.1846 0.1216 0.2105 0.2175 0.4193 0.3341 0.4262 0.7066 0.9240 1.3537 2.0129 1.1454 0.7330 0.6687 0.5834 1.2122 1.1921 1.9052 0.9943 1.6391 0.7583 1.0412 2.5672 1.3131 1.5784 1.3994 1.0443 1.2086 1.7238 1.3625 1.3814 1.4773 2.9547 2.9313 1.9042 2.1876 1.5966 1.8437 1.8164 4.9348 1.3651 1.3545 1.7103 1.3784 1.8392 1.4595 1.4660 1.4959 3.8033 7.5508 5.6671 5.6822 5.8052 5.8085 5.8116 6.1183 5.8159 6.2182 6.1962 6.2508 6.2299 6.5836 6.7061 7.1063 0.0085 1.5462 8.6696 4.0545 0.0376 0.8899 1.1407 1.2030 3.0827 0.4217 0.0955 0.0090 5.7802 1.8417 0.3954 0.3730 7.5628 4.5717 1.8941 9.4402 14.0294 12.1698 1.4790 53.7615 9.4224 26.5931 2.3400 41.5206 5.2314 4.3478 5.6778 8.7132 17.0112 28.8979 0.3495 10.5479 93.5428 0.4024 4.1790 20.0988 0.2230 36.0933 49.4439 92.9311 13.6536 5.2617 6.8520 35.1801 12.0880 10.6803 1.1218 13.4536 35.1305 5.6166 2.3744 1.7998 5.2202 151.0992 5.2478 35.8990 34.1054 36.1502 64.7281 61.7138 42.3161 42.8440 84.2900 82.8966 22.9428 10.3980 1.0639 0.6086 -0.01 -0.01 0.00 -0.02 -0.01 0.01 0.00 0.00 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AuxInfo=1/0/N:7,15,13,14,11,12,1,3,22,6,5,4/E:(3,4)(5,6)/CRV:7.3,8.3,10.2,11.2/rA:26nC3HC3NN2N2CHHHCCCCCHHHHHHBHHHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s3s11s12;s12;s12;s11;s11;/rC:2.1806,.5949,-.1807;1.6535,1.4524,.2088;3.1306,-.2444,.3785;1.9828,.1375,-1.4269;2.7628,-.9427,-1.6616;3.4455,-1.1715,-.5916;1.0886,.6273,-2.4576;1.3098,1.672,-2.6828;1.2529,.0188,-3.3456;.05,.5317,-2.1352;4.8917,-1.2547,2.1807;3.401,.909,2.8316;4.9855,-1.5419,3.6885;3.5784,.4815,4.2993;4.897,-.2638,4.5283;5.9122,-2.079,3.9212;4.1634,-2.2091,3.9814;3.5195,1.3523,4.9626;2.7493,-.1796,4.586;5.0032,-.509,5.5913;5.7371,.398,4.2735;3.7699,-.2211,1.7898;4.1181,1.7209,2.6154;2.4102,1.3501,2.6687;5.8276,-.7659,1.855;4.8342,-2.1752,1.5911; Gaussian 16 GINC-IRENE3038 ZOUBRITL QHBcyclo ES64L-G16RevC.01 15-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.91670000000002 AuxInfo=1/0/N:7,15,13,14,11,12,1,3,22,6,5,4/E:(3,4)(5,6)/CRV:7.3,8.3,10.2,11.2/rA:26nC3HC3NN2N2CHHHCCCCCHHHHHHBHHHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s3s11s12;s12;s12;s11;s11;/rC:2.1806,.5949,-.1807;1.6535,1.4524,.2088;3.1306,-.2444,.3785;1.9828,.1375,-1.4269;2.7628,-.9427,-1.6616;3.4455,-1.1715,-.5916;1.0886,.6273,-2.4576;1.3098,1.672,-2.6828;1.2529,.0188,-3.3456;.05,.5317,-2.1352;4.8917,-1.2547,2.1807;3.401,.909,2.8316;4.9855,-1.5419,3.6885;3.5784,.4815,4.2993;4.897,-.2638,4.5283;5.9122,-2.079,3.9212;4.1634,-2.2091,3.9814;3.5195,1.3523,4.9626;2.7493,-.1796,4.586;5.0032,-.509,5.5913;5.7371,.3981,4.2735;3.7699,-.2211,1.7898;4.1181,1.7209,2.6154;2.4102,1.3501,2.6687;5.8276,-.7659,1.855;4.8342,-2.1752,1.5911; NProcShared=64 Mem=60GB OldChk=QHBcyclo_DZ.chk Chk=QHBcyclo.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 QHBcyclo Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBcyclo.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00112 0.00271 0.00444 0.00504 0.00879 0.00923 0.01046 0.01256 0.01767 0.02467 0.02863 0.03052 0.03950 0.03954 0.04011 0.04267 0.04417 0.05519 0.05584 0.05960 0.06136 0.06174 0.06458 0.06756 0.06889 0.07074 0.07307 0.07823 0.08035 0.08245 0.10253 0.10450 0.10776 0.12127 0.13565 0.14463 0.14808 0.16903 0.16997 0.18141 0.19746 0.20341 0.21683 0.22652 0.23875 0.25783 0.27445 0.27799 0.28201 0.28546 0.29360 0.32122 0.32230 0.33069 0.33080 0.33245 0.33695 0.33818 0.33910 0.34067 0.34358 0.34789 0.34931 0.35502 0.36185 0.38241 0.38937 0.43582 0.44621 0.55258 0.59836 -4.40404295e-10 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 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 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1.80999 1.96249 1.82740 1.99173 1.89322 1.93695 1.81448 1.98075 1.83319 1.95948 1.92798 1.90601 1.91964 1.89405 1.85327 1.95677 1.92765 1.90625 1.92078 1.89452 1.85469 1.95335 1.91715 1.90837 1.91494 1.90762 1.86004 2.10775 2.10521 2.06686 3.14103 -0.00451 -0.00159 3.13606 -3.14054 -0.01593 0.00195 3.12657 0.00069 -3.13725 -3.10243 -0.05031 0.03460 3.08672 -0.00157 -3.12793 0.97445 3.05599 -1.14384 -2.18561 -0.10407 1.97929 0.00050 -0.75302 -2.90268 1.34848 1.26115 -0.88851 -2.92053 -3.01166 1.12187 -0.91015 -2.72413 0.50501 1.49426 -1.55978 -0.46997 2.75917 0.76601 2.91497 -1.33452 -1.24738 0.90158 2.93528 3.03045 -1.10377 0.92993 2.71752 -0.51149 -1.50666 1.54752 0.47509 -2.75391 1.04477 -3.10683 -1.07145 -3.08408 -0.95249 1.08288 -1.06364 1.06795 3.10332 -1.05240 3.09793 1.06426 3.07796 0.94510 -1.08857 1.05492 -1.07793 -3.11160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000305 0.000085 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.366241e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 3 3 4 4 5 7 7 7 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 2 3 4 6 22 5 7 6 8 9 10 13 22 25 26 14 22 23 24 15 16 17 15 18 19 20 21 1.078 1.3836 1.3403 1.3762 1.5506 1.3481 1.4505 1.2869 1.09 1.0879 1.0904 1.5367 1.5704 1.1047 1.0937 1.5376 1.5766 1.1043 1.0957 1.5302 1.0948 1.0975 1.5302 1.0949 1.0974 1.0948 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 4 4 4 8 8 9 13 13 13 22 22 25 14 14 14 22 22 23 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 3 3 11 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 3 4 4 6 22 22 5 7 7 6 5 8 9 10 9 10 10 22 25 26 25 26 26 22 23 24 23 24 24 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 12 132.0739 122.2304 105.6956 106.1596 129.884 123.956 110.2812 129.3184 120.3935 107.8008 110.0626 109.9848 107.4442 110.235 109.6212 109.9261 109.5907 114.4312 108.7488 111.9276 103.7059 112.4416 104.7018 114.118 108.4739 110.9791 103.9624 113.4877 105.0337 112.27 110.4651 109.2063 109.987 108.5209 106.1844 112.1148 110.4461 109.2204 110.0523 108.5481 106.2658 111.9185 109.8447 109.3416 109.7179 109.2984 106.5721 120.7645 120.6192 118.4234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2 2 4 4 2 2 3 3 1 22 1 1 6 6 1 7 1 1 1 5 5 5 4 22 22 22 25 25 25 26 26 26 13 13 25 25 26 26 22 22 22 23 23 23 24 24 24 14 14 23 23 24 24 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 3 3 3 4 4 4 4 6 6 22 22 22 22 5 5 7 7 7 7 7 7 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 22 6 22 5 7 5 7 5 5 11 12 11 12 6 6 8 9 10 8 9 10 3 15 16 17 15 16 17 15 16 17 3 12 3 12 3 12 15 18 19 15 18 19 15 18 19 3 11 3 11 3 11 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 179.9672 -0.2584 -0.091 179.6834 -179.9393 -0.9104 0.1118 179.1407 0.0399 -179.7514 -177.7624 -2.8883 1.9763 176.8505 -0.0896 -179.2186 55.841 175.1039 -65.5285 -125.215 -5.9521 113.4155 0.0282 -43.1414 -166.3075 77.2662 72.2639 -50.9022 -167.3286 -172.5505 64.2833 -52.143 -156.0876 28.9279 85.6072 -89.3773 -26.9347 158.0808 43.8868 167.0131 -76.4646 -71.4728 51.6535 168.1758 173.6294 -63.2443 53.278 155.708 -29.2999 -86.3186 88.6735 27.2268 -157.7811 59.8617 -178.0074 -61.389 -176.704 -54.5731 62.0453 -60.9417 61.1892 177.8076 -60.2996 177.497 60.9761 176.3525 54.1491 -62.3719 60.4415 -61.7619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 26 26 26 1.00e+00 60 F 0.000000 1.079305 0.000000 1.385506 2.256077 0.000000 1.342156 2.124372 2.173208 0.000000 2.212752 3.235043 2.187520 1.352843 0.000000 2.211117 3.276741 1.378374 2.133224 1.289753 0.000000 2.525450 2.847698 3.601874 1.449826 2.429303 3.503285 0.000000 2.859871 2.920149 4.044686 2.094023 3.160789 4.125527 1.091345 0.000000 3.348017 3.853470 4.179046 2.056292 2.457659 3.716065 1.088963 1.782030 0.000000 2.892009 2.985494 4.051124 2.095949 3.123665 4.100403 1.091602 1.785226 1.781824 0.000000 4.043186 4.658672 2.714792 4.838880 4.403808 3.127981 6.286496 6.711883 6.738207 6.727630 0.000000 3.265281 3.198213 2.724143 4.554278 4.901565 4.006104 5.779492 5.946745 6.600376 6.003445 2.706887 0.000000 5.234873 5.672453 4.009994 6.164716 5.824398 4.563784 7.593823 8.027021 8.114623 7.910432 1.537754 3.041631 0.000000 4.694384 4.623910 4.012500 5.954323 6.182784 5.164451 7.202532 7.437294 8.004197 7.338642 3.037734 1.538958 2.539152 0.000000 5.503721 5.667834 4.510128 6.642149 6.582663 5.398562 8.006331 8.283429 8.680917 8.278240 2.548158 2.547970 1.531868 1.531898 0.000000 6.156349 6.662612 4.863544 6.996837 6.509908 5.222459 8.442847 8.880630 8.883566 8.823982 2.179529 4.052342 1.096142 3.485142 2.166617 0.000000 5.396038 5.825765 4.231758 6.285825 5.950615 4.743904 7.678615 8.223003 8.192709 7.864228 2.164208 3.409667 1.098517 2.771806 2.149746 1.754665 0.000000 5.368399 5.107918 4.869740 6.683029 7.051257 6.101187 7.841823 7.964690 8.714469 7.942923 4.051960 2.179836 3.485541 1.096222 2.167489 4.310890 3.749847 0.000000 4.862568 4.798362 4.225228 6.069852 6.294095 5.317560 7.281571 7.637758 8.073975 7.277856 3.395779 2.165096 2.768045 1.098460 2.150137 3.748884 2.546460 1.755511 0.000000 6.519314 6.636224 5.545218 7.667834 7.603453 6.410416 9.022209 9.319769 9.706273 9.236707 3.492887 3.491923 2.165093 2.163458 1.096020 2.465788 2.487414 2.461997 2.489881 0.000000 5.703253 5.857440 4.730446 6.830582 6.772734 5.602150 8.183455 8.343462 8.848879 8.569292 2.797487 2.792363 2.161165 2.160531 1.099500 2.508122 3.059291 2.510658 3.059191 1.760117 0.000000 2.659790 3.127211 1.549487 3.697212 3.667082 2.584512 5.094088 5.444239 5.724108 5.459878 1.574697 1.580642 2.612913 2.613060 2.961702 3.547474 2.985025 3.550339 2.976937 4.006896 3.228301 0.000000 3.583252 3.455147 3.137021 4.838029 5.217716 4.370735 6.009070 5.996591 6.829334 6.366447 3.105116 1.104579 3.542592 2.159405 2.864475 4.400429 4.160919 2.450193 3.060834 3.822570 2.668433 2.138719 0.000000 2.956727 2.575733 2.882096 4.292700 4.912569 4.249749 5.343046 5.472913 6.267678 5.414626 3.630602 1.096804 4.004491 2.185875 3.499597 5.058873 4.179141 2.548030 2.476056 4.326864 3.814489 2.256106 1.748501 0.000000 4.392773 5.005444 3.118607 5.135101 4.668102 3.438719 6.557297 6.851668 6.970671 7.140490 1.105005 3.106030 2.161793 3.548274 2.874910 2.449689 3.061756 4.412684 4.156773 3.834790 2.685546 2.129646 3.112095 4.101083 0.000000 4.225375 5.018663 2.846104 4.752548 4.048434 2.774845 6.186707 6.744461 6.481527 6.640863 1.094647 3.620055 2.196186 3.996229 3.504959 2.569272 2.482935 5.053606 4.159218 4.336622 3.825189 2.233983 4.091632 4.411900 1.744296 0.000000 2.6249866 0.4460626 0.3902404 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.91670000000002 AuxInfo=1/0/N:7,15,13,14,11,12,1,3,22,6,5,4/E:(3,4)(5,6)/CRV:7.3,8.3,10.2,11.2/rA:26nC3HC3NN2N2CHHHCCCCCHHHHHHBHHHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s3s11s12;s12;s12;s11;s11;/rC:2.1808,.588,-.1793;1.6482,1.4383,.2148;3.1295,-.2511,.3776;1.9933,.1439,-1.4299;2.7771,-.9268,-1.668;3.4533,-1.1649,-.5992;1.0974,.6404,-2.4569;1.2874,1.6984,-2.6372;1.2956,.0738,-3.3643;.0598,.4954,-2.1546;4.8715,-1.2745,2.1887;3.3851,.8909,2.8293;4.9879,-1.5382,3.6981;3.5848,.4868,4.2994;4.9078,-.2498,4.5197;5.9189,-2.0684,3.9233;4.1734,-2.2033,4.0123;3.5325,1.367,4.9484;2.7629,-.1717,4.6078;5.0302,-.4791,5.5832;5.7413,.4103,4.2435;3.7597,-.2378,1.7943;4.0855,1.7115,2.5937;2.3872,1.3148,2.671;5.8063,-.802,1.8376;4.798,-2.2035,1.6162; 0.000000 1.077969 0.000000 1.383585 2.252809 0.000000 1.340331 2.121235 2.171211 0.000000 2.206044 3.226965 2.182972 1.348136 0.000000 2.206394 3.270737 1.376220 2.129436 1.286947 0.000000 2.522714 2.842141 3.599834 1.450479 2.428995 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0.00463 0.00221 0.00114 0.00030 -0.00044 0.00183 0.00323 -0.00060 -0.00402 0.00174 -0.00314 -0.00156 0.00425 0.00147 0.00223 -0.00028 0.00006 -0.00092 -0.00126 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88458 0.21203 0.22047 0.20729 0.76098 0.49653 0.50205 0.47614 0.46191 0.27363 0.26199 0.12320 0.02109 0.06973 0.08212 0.06191 0.02404 0.01415 0.01780 0.00863 0.01210 0.26917 0.48037 0.02993 -0.07113 0.00781 0.01202 0.00574 1.10447 0.88459 0.20221 0.19562 0.23548 0.75696 0.49058 0.47434 0.54494 0.50983 0.29253 0.23831 0.18987 0.17486 0.09760 0.09870 0.07246 0.01704 0.01356 0.02054 0.01232 0.01064 1.09539 0.89597 0.26773 0.25918 0.26294 0.86890 0.61545 0.60023 0.60184 0.61099 0.41569 0.35977 0.32953 -0.25731 -0.07054 -0.08624 -0.08454 0.01230 0.01070 0.01047 0.00911 0.00897 1.09596 0.89540 0.21589 0.22609 0.28997 0.93573 0.51321 0.53405 0.64215 0.80692 0.27041 0.26082 0.31249 -0.25167 0.02618 0.04664 0.08505 0.01608 0.01159 0.01025 0.01033 0.01118 1.09581 0.89548 0.25074 0.27229 0.22429 0.91562 0.57045 0.61155 0.52668 0.79222 0.38958 0.40420 0.18765 -0.02172 -0.03822 -0.02151 0.04540 0.00866 0.01323 0.01222 0.00772 0.00632 1.10433 0.88495 0.21018 0.22653 0.20313 0.73906 0.50970 0.53881 0.49565 0.48772 0.25501 0.31503 0.23794 0.08395 0.00458 0.00641 -0.00756 0.00985 0.01473 0.01158 0.01670 0.00561 0.27115 0.47782 0.04007 -0.00294 0.00437 0.01312 0.00446 0.26973 0.46714 0.02812 0.00182 0.00446 0.00721 0.01036 0.27116 0.47729 0.03455 -0.00534 0.01254 0.00500 0.00433 1.10424 0.88497 0.22024 0.21925 0.20563 0.72476 0.52555 0.52023 0.49979 0.49887 0.37889 0.36532 0.25606 0.02313 -0.06791 0.01395 0.03999 0.01053 0.00830 0.01288 0.00459 0.00760 1.10426 0.88496 0.20947 0.22110 0.21301 0.72516 0.49883 0.52546 0.51632 0.49649 0.36884 0.37282 0.26766 0.04468 0.02171 -0.04847 -0.03818 0.01334 0.00668 0.00941 0.00358 0.01091 1.10434 0.88508 0.21783 0.21052 0.20597 0.73193 0.51290 0.50660 0.50760 0.48332 0.36473 0.26617 0.21541 0.12900 0.06759 -0.04202 -0.01727 0.01590 0.00896 0.01331 0.00590 0.01585 1.10434 0.88509 0.21098 0.21627 0.20691 0.73237 0.50864 0.51288 0.50467 0.48382 0.26606 0.32596 0.25575 0.09970 -0.04500 0.07380 -0.02585 0.01290 0.00917 0.01582 0.00875 0.01330 1.10432 0.88506 0.21010 0.21048 0.21575 0.73206 0.50725 0.51117 0.51106 0.48922 0.26649 0.24936 0.33814 0.01181 -0.05671 -0.03833 0.05149 0.01617 0.00569 0.00955 0.01005 0.01732 0.27447 0.48657 0.05022 -0.01365 0.01047 0.00646 0.00478 0.27365 0.48618 0.05572 0.00579 0.00903 0.00721 0.00503 0.27456 0.48649 0.05170 -0.01130 0.00461 0.00975 0.00732 0.27364 0.48567 0.05471 -0.00218 0.00878 0.00748 0.00497 0.27387 0.48623 0.05232 -0.01900 0.00470 0.00491 0.01212 0.27306 0.48442 0.06109 0.00854 0.00885 0.00725 0.00498 1.13271 0.85390 0.11864 0.15228 0.19076 0.65962 0.26050 0.32267 0.39661 0.27333 0.02493 0.00939 0.01141 0.09229 -0.02653 -0.04038 -0.02510 0.02994 0.02167 0.02462 0.01899 0.01805 0.26493 0.48403 0.03794 -0.01680 0.00801 0.01014 0.00556 0.27133 0.48290 0.07625 0.00539 0.01148 0.00694 0.00510 0.26431 0.48528 0.03502 0.01069 0.01157 0.00699 0.00536 0.27010 0.47227 0.04475 0.01833 0.00589 0.01079 0.00700 Mulliken charges: 1 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 C H C N N N C H H H C C C C C H H H H H H B H H H H -0.296801 0.266096 -0.637445 0.263469 0.035311 -0.148679 -0.353878 0.191962 0.211167 0.200465 -0.456858 -0.428053 -0.409609 -0.376332 -0.257502 0.180686 0.157389 0.176884 0.166930 0.184840 0.151817 0.479711 0.206178 0.140612 0.180765 0.170876 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 40 41 42 43 44 45 46 47 48 49 O O O O O V V V V V -0.380453 -0.372577 -0.364586 -0.349010 -0.348341 0.024597 0.037198 0.047323 0.051737 0.057076 1.653901 1.513725 1.733169 1.658533 1.347903 0.940112 0.183004 0.274874 0.902611 0.134464 5.001843793152D+02 -3.4003 4.2111 -0.1592 5.4148 -88.3875 -76.0187 -70.7984 11.7170 5.8876 -5.6420 -9.9859 2.3828 7.6031 11.7170 5.8876 -5.6420 -796.6242 59.4460 -286.8387 -261.2271 55.7256 -63.3095 -255.1291 25.5800 -86.9990 -12.8811 -5971.8295 -472.6410 -3314.6918 456.9052 -1339.9660 341.3885 97.0030 -1461.6175 73.8670 -1101.5338 -1570.2831 -638.4657 4.1231 -470.1194 127.1351 0 -502.3508477 9.454E-9 2.155E-6 -7.424308,1.7715822,5.6527257,8.7112902,4.3773069,-4.1946891 C01 [X(C8H14B1N3)] -1.3377771 1.6567617 -0.0626202 0.000002348 -0.000003795 -0.000004877 0.000001811 -0.000000963 -0.000002615 0.000000200 -0.000001022 -0.000001187 0.000002773 -0.000003291 0.000000864 0.000001848 0.000001230 0.000008018 -0.000003071 -0.000000450 -0.000001450 0.000001224 -0.000002410 -0.000002987 0.000002708 -0.000003596 -0.000001935 0.000001335 -0.000002417 -0.000000446 0.000003735 -0.000001744 -0.000001870 -0.000001837 0.000000519 0.000001654 0.000000174 -0.000000485 -0.000001857 -0.000001398 0.000001267 0.000003069 -0.000000507 0.000002573 0.000000603 -0.000001309 0.000001968 0.000000468 -0.000003407 0.000001402 0.000002269 -0.000001262 0.000002622 0.000001578 -0.000000750 0.000001713 -0.000002229 -0.000000397 0.000003691 -0.000000812 -0.000002221 0.000002901 -0.000000296 -0.000001911 0.000000334 0.000000743 0.000000756 -0.000000412 0.000001900 0.000000065 -0.000000800 -0.000001492 0.000001700 0.000000875 -0.000001484 -0.000001980 -0.000000972 0.000001707 -0.000000625 0.000001262 0.000002666 148.91670000000002 AuxInfo=1/0/N:7,15,13,14,11,12,1,3,22,6,5,4/E:(3,4)(5,6)/CRV:7.3,8.3,10.2,11.2/rA:26nC3HC3NN2N2CHHHCCCCCHHHHHHBHHHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s3s11s12;s12;s12;s11;s11;/rC:2.1808,.588,-.1793;1.6482,1.4383,.2148;3.1295,-.2511,.3776;1.9933,.1439,-1.4299;2.7771,-.9268,-1.668;3.4533,-1.1649,-.5992;1.0974,.6404,-2.4569;1.2874,1.6984,-2.6372;1.2956,.0738,-3.3643;.0598,.4954,-2.1546;4.8715,-1.2745,2.1887;3.3851,.8909,2.8293;4.9879,-1.5382,3.6981;3.5848,.4868,4.2994;4.9078,-.2498,4.5197;5.9189,-2.0684,3.9233;4.1734,-2.2033,4.0123;3.5325,1.367,4.9484;2.7629,-.1717,4.6078;5.0302,-.4791,5.5832;5.7413,.4103,4.2435;3.7597,-.2378,1.7943;4.0855,1.7115,2.5937;2.3872,1.3148,2.671;5.8063,-.802,1.8376;4.798,-2.2035,1.6162; Gaussian 16 GINC-IRENE3038 ZOUBRITL QHBcyclo ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.91670000000002 AuxInfo=1/0/N:7,15,13,14,11,12,1,3,22,6,5,4/E:(3,4)(5,6)/CRV:7.3,8.3,10.2,11.2/rA:26nC3HC3NN2N2CHHHCCCCCHHHHHHBHHHH/rB:s1;s1;s1;s4;s3s5;s4;s7;s7;s7;;;s11;s12;s13s14;s13;s13;s14;s14;s15;s15;s3s11s12;s12;s12;s11;s11;/rC:2.1808,.588,-.1793;1.6482,1.4383,.2148;3.1295,-.2511,.3776;1.9933,.1439,-1.4299;2.7771,-.9268,-1.668;3.4533,-1.1649,-.5992;1.0974,.6404,-2.4569;1.2874,1.6984,-2.6372;1.2956,.0738,-3.3643;.0598,.4954,-2.1546;4.8715,-1.2745,2.1887;3.3851,.8909,2.8293;4.9879,-1.5382,3.6981;3.5848,.4868,4.2994;4.9078,-.2498,4.5197;5.9189,-2.0684,3.9233;4.1734,-2.2033,4.0123;3.5325,1.367,4.9484;2.7629,-.1717,4.6078;5.0302,-.4791,5.5832;5.7413,.4103,4.2435;3.7597,-.2378,1.7943;4.0855,1.7115,2.5937;2.3872,1.3148,2.671;5.8063,-.802,1.8376;4.798,-2.2035,1.6162; QHBcyclo Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 1 1 3 3 4 4 5 7 7 7 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 2 3 4 6 22 5 7 6 8 9 10 13 22 25 26 14 22 23 24 15 16 17 15 18 19 20 21 1.078 1.3836 1.3403 1.3762 1.5506 1.3481 1.4505 1.2869 1.09 1.0879 1.0904 1.5367 1.5704 1.1047 1.0937 1.5376 1.5766 1.1043 1.0957 1.5302 1.0948 1.0975 1.5302 1.0949 1.0974 1.0948 1.0986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 4 4 4 8 8 9 13 13 13 22 22 25 14 14 14 22 22 23 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 3 3 11 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 3 4 4 6 22 22 5 7 7 6 5 8 9 10 9 10 10 22 25 26 25 26 26 22 23 24 23 24 24 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 12 132.0739 122.2304 105.6956 106.1596 129.884 123.956 110.2812 129.3184 120.3935 107.8008 110.0626 109.9848 107.4442 110.235 109.6212 109.9261 109.5907 114.4312 108.7488 111.9276 103.7059 112.4416 104.7018 114.118 108.4739 110.9791 103.9624 113.4877 105.0337 112.27 110.4651 109.2063 109.987 108.5209 106.1844 112.1148 110.4461 109.2204 110.0523 108.5481 106.2658 111.9185 109.8447 109.3416 109.7179 109.2984 106.5721 120.7645 120.6192 118.4234 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2 2 4 4 2 2 3 3 1 22 1 1 6 6 1 7 1 1 1 5 5 5 4 22 22 22 25 25 25 26 26 26 13 13 25 25 26 26 22 22 22 23 23 23 24 24 24 14 14 23 23 24 24 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 19 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 3 3 3 3 4 4 4 4 6 6 22 22 22 22 5 5 7 7 7 7 7 7 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 22 6 22 5 7 5 7 5 5 11 12 11 12 6 6 8 9 10 8 9 10 3 15 16 17 15 16 17 15 16 17 3 12 3 12 3 12 15 18 19 15 18 19 15 18 19 3 11 3 11 3 11 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 21 179.9672 -0.2584 -0.091 179.6834 -179.9393 -0.9104 0.1118 179.1407 0.0399 -179.7514 -177.7624 -2.8883 1.9763 176.8505 -0.0896 -179.2186 55.841 175.1039 -65.5285 -125.215 -5.9521 113.4155 0.0282 -43.1414 -166.3075 77.2662 72.2639 -50.9022 -167.3286 -172.5505 64.2833 -52.143 -156.0876 28.9279 85.6072 -89.3773 -26.9347 158.0808 43.8868 167.0131 -76.4646 -71.4728 51.6535 168.1758 173.6294 -63.2443 53.278 155.708 -29.2999 -86.3186 88.6735 27.2268 -157.7811 59.8617 -178.0074 -61.389 -176.704 -54.5731 62.0453 -60.9417 61.1892 177.8076 -60.2996 177.497 60.9761 176.3525 54.1491 -62.3719 60.4415 -61.7619 -178.2829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00121 0.00258 0.00417 0.00495 0.00874 0.00934 0.01031 0.01223 0.01742 0.02431 0.02812 0.03009 0.03865 0.03877 0.03930 0.04162 0.04321 0.05453 0.05503 0.05885 0.06005 0.06021 0.06372 0.06681 0.06828 0.06995 0.07270 0.07724 0.07925 0.08179 0.10101 0.10367 0.10633 0.11997 0.13391 0.14472 0.14611 0.16828 0.16908 0.17979 0.19259 0.20186 0.21188 0.22737 0.23708 0.25576 0.27178 0.27260 0.27860 0.28245 0.29118 0.31716 0.31798 0.32566 0.32591 0.32745 0.33286 0.33401 0.33524 0.33787 0.33983 0.34190 0.34491 0.35008 0.35763 0.37617 0.38183 0.42573 0.43797 0.54643 0.58957 Angle between quadratic step and forces= 84.74 degrees. 1 2 0.00008581 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 2.03707 2.61460 2.53286 2.60068 2.93021 2.54761 2.74101 2.43198 2.05974 2.05586 2.06063 2.90387 2.96760 2.08752 2.06676 2.90564 2.97933 2.08681 2.07062 2.89161 2.06883 2.07392 2.89173 2.06901 2.07384 2.06888 2.07607 2.30512 2.13332 1.84474 1.85283 2.26690 2.16344 1.92477 2.25703 2.10126 1.88148 1.92096 1.91960 1.87525 1.92396 1.91325 1.91857 1.91272 1.99720 1.89803 1.95350 1.81001 1.96248 1.82739 1.99173 1.89323 1.93695 1.81449 1.98073 1.83318 1.95948 1.92798 1.90601 1.91964 1.89405 1.85327 1.95677 1.92765 1.90626 1.92078 1.89452 1.85469 1.95335 1.91715 1.90837 1.91494 1.90762 1.86003 2.10774 2.10520 2.06688 3.14102 -0.00451 -0.00159 3.13607 -3.14053 -0.01589 0.00195 3.12660 0.00070 -3.13725 -3.10254 -0.05041 0.03449 3.08662 -0.00156 -3.12796 0.97461 3.05614 -1.14369 -2.18541 -0.10388 1.97947 0.00049 -0.75296 -2.90261 1.34855 1.26124 -0.88841 -2.92043 -3.01157 1.12196 -0.91007 -2.72424 0.50489 1.49413 -1.55993 -0.47010 2.75903 0.76597 2.91493 -1.33456 -1.24743 0.90152 2.93522 3.03040 -1.10382 0.92988 2.71762 -0.51138 -1.50654 1.54764 0.47520 -2.75380 1.04478 -3.10682 -1.07144 -3.08407 -0.95248 1.08289 -1.06363 1.06795 3.10333 -1.05243 3.09791 1.06423 3.07793 0.94508 -1.08859 1.05490 -1.07795 -3.11162 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00005 0.00001 -0.00004 -0.00000 0.00001 0.00013 0.00011 0.00012 0.00010 -0.00001 0.00003 -0.00026 -0.00026 -0.00025 -0.00031 -0.00031 -0.00030 0.00000 -0.00005 -0.00005 -0.00005 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 0.00009 0.00010 0.00011 0.00012 0.00010 0.00012 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00007 -0.00008 -0.00008 -0.00009 -0.00008 -0.00009 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00005 0.00001 -0.00004 -0.00000 0.00001 0.00013 0.00011 0.00012 0.00010 -0.00001 0.00003 -0.00026 -0.00026 -0.00025 -0.00031 -0.00031 -0.00030 0.00000 -0.00005 -0.00005 -0.00005 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 0.00009 0.00010 0.00011 0.00012 0.00010 0.00012 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00007 -0.00008 -0.00008 -0.00009 -0.00008 -0.00009 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 2.03706 2.61459 2.53285 2.60067 2.93020 2.54760 2.74101 2.43197 2.05973 2.05586 2.06063 2.90387 2.96759 2.08752 2.06675 2.90564 2.97931 2.08681 2.07062 2.89161 2.06883 2.07392 2.89172 2.06901 2.07384 2.06888 2.07607 2.30512 2.13332 1.84474 1.85283 2.26691 2.16344 1.92477 2.25703 2.10127 1.88148 1.92095 1.91958 1.87527 1.92396 1.91325 1.91857 1.91272 1.99719 1.89802 1.95352 1.80999 1.96249 1.82740 1.99173 1.89323 1.93695 1.81448 1.98074 1.83319 1.95948 1.92798 1.90601 1.91964 1.89405 1.85327 1.95677 1.92765 1.90625 1.92078 1.89452 1.85469 1.95335 1.91715 1.90837 1.91494 1.90762 1.86003 2.10774 2.10521 2.06686 3.14103 -0.00451 -0.00159 3.13606 -3.14054 -0.01594 0.00196 3.12656 0.00069 -3.13725 -3.10241 -0.05030 0.03461 3.08673 -0.00157 -3.12792 0.97435 3.05588 -1.14394 -2.18572 -0.10419 1.97917 0.00050 -0.75301 -2.90267 1.34850 1.26116 -0.88849 -2.92051 -3.01164 1.12189 -0.91014 -2.72415 0.50498 1.49423 -1.55981 -0.46999 2.75915 0.76600 2.91496 -1.33453 -1.24739 0.90157 2.93526 3.03044 -1.10378 0.92991 2.71754 -0.51146 -1.50663 1.54755 0.47512 -2.75389 1.04477 -3.10683 -1.07145 -3.08408 -0.95249 1.08288 -1.06364 1.06795 3.10332 -1.05240 3.09793 1.06425 3.07795 0.94510 -1.08857 1.05492 -1.07793 -3.11161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000350 0.000086 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.979890e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 3 3 4 4 5 7 7 7 11 11 11 11 12 12 12 12 13 13 13 14 14 14 15 15 2 3 4 6 22 5 7 6 8 9 10 13 22 25 26 14 22 23 24 15 16 17 15 18 19 20 21 1.078 1.3836 1.3403 1.3762 1.5506 1.3481 1.4505 1.2869 1.09 1.0879 1.0904 1.5367 1.5704 1.1047 1.0937 1.5376 1.5766 1.1043 1.0957 1.5302 1.0948 1.0975 1.5302 1.0949 1.0974 1.0948 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 4 4 4 8 8 9 13 13 13 22 22 25 14 14 14 22 22 23 11 11 11 15 15 16 12 12 12 15 15 18 13 13 13 14 14 20 3 3 11 1 1 1 3 3 3 4 4 4 5 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 22 22 22 3 4 4 6 22 22 5 7 7 6 5 8 9 10 9 10 10 22 25 26 25 26 26 22 23 24 23 24 24 15 16 17 16 17 17 15 18 19 18 19 19 14 20 21 20 21 21 11 12 12 132.0739 122.2304 105.6956 106.1596 129.884 123.956 110.2812 129.3184 120.3935 107.8008 110.0626 109.9848 107.4442 110.235 109.6212 109.9261 109.5907 114.4312 108.7488 111.9276 103.7059 112.4416 104.7018 114.118 108.4739 110.9791 103.9624 113.4877 105.0337 112.27 110.4651 109.2063 109.987 108.5209 106.1844 112.1148 110.4461 109.2204 110.0523 108.5481 106.2658 111.9185 109.8447 109.3416 109.7179 109.2984 106.5721 120.7645 120.6192 118.4234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2 2 4 4 2 2 3 3 1 22 1 1 6 6 1 7 1 1 1 5 5 5 4 22 22 22 25 25 25 26 26 26 13 13 25 25 26 26 22 22 22 23 23 23 24 24 24 14 14 23 23 24 24 11 11 11 16 16 16 17 17 17 12 12 12 18 18 18 19 19 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 3 3 3 3 4 4 4 4 6 6 22 22 22 22 5 5 7 7 7 7 7 7 6 13 13 13 13 13 13 13 13 13 22 22 22 22 22 22 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 6 22 6 22 5 7 5 7 5 5 11 12 11 12 6 6 8 9 10 8 9 10 3 15 16 17 15 16 17 15 16 17 3 12 3 12 3 12 15 18 19 15 18 19 15 18 19 3 11 3 11 3 11 14 20 21 14 20 21 14 20 21 13 20 21 13 20 21 13 20 179.9672 -0.2584 -0.091 179.6834 -179.9393 -0.9104 0.1118 179.1407 0.0399 -179.7514 -177.7624 -2.8883 1.9763 176.8505 -0.0896 -179.2186 55.841 175.1039 -65.5285 -125.215 -5.9521 113.4155 0.0282 -43.1414 -166.3075 77.2662 72.2639 -50.9022 -167.3286 -172.5505 64.2833 -52.143 -156.0876 28.9279 85.6072 -89.3773 -26.9347 158.0808 43.8868 167.0131 -76.4646 -71.4728 51.6535 168.1758 173.6294 -63.2443 53.278 155.708 -29.2999 -86.3186 88.6735 27.2268 -157.7811 59.8617 -178.0074 -61.389 -176.704 -54.5731 62.0453 -60.9417 61.1892 177.8076 -60.2996 177.497 60.9761 176.3525 54.1491 -62.3719 60.4415 -61.7619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 1.077969 0.000000 1.383585 2.252809 0.000000 1.340331 2.121235 2.171211 0.000000 2.206044 3.226965 2.182972 1.348136 0.000000 2.206394 3.270737 1.376220 2.129436 1.286947 0.000000 2.522714 2.842141 3.599834 1.450479 2.428995 3.501476 0.000000 2.841255 2.886444 4.035259 2.091071 3.170273 4.128342 1.089967 0.000000 3.345482 3.846501 4.179811 2.057557 2.464496 3.719674 1.087914 1.779877 0.000000 2.899810 3.004259 4.048752 2.094529 3.105364 4.085515 1.090440 1.785278 1.779930 0.000000 4.039269 4.652460 2.713223 4.836289 4.402400 3.129769 6.284242 6.706184 6.740951 6.719246 0.000000 3.254778 3.186285 2.716667 4.542684 4.888721 3.998196 5.765429 5.910590 6.587420 6.004398 2.703459 0.000000 5.237766 5.669829 4.016898 6.171949 5.835744 4.578287 7.600379 8.019046 8.130721 7.916741 1.536662 3.037174 0.000000 4.694605 4.619478 4.016434 5.956058 6.185466 5.171185 7.201205 7.406864 8.008872 7.353786 3.035264 1.537601 2.535979 0.000000 5.497163 5.657527 4.507673 6.636800 6.579200 5.399636 7.999036 8.253752 8.678143 8.282755 2.546560 2.545073 1.530176 1.530237 0.000000 6.153102 6.655022 4.863622 6.997214 6.514326 5.229565 8.443403 8.870160 8.892301 8.822817 2.176296 4.046532 1.094779 3.481197 2.164526 0.000000 5.415764 5.836017 4.255725 6.314975 5.986997 4.781433 7.707023 8.232114 8.238953 7.888862 2.162256 3.405145 1.097471 2.768704 2.147733 1.752930 0.000000 5.359790 5.095447 4.865496 6.674461 7.043406 6.098601 7.829221 7.917853 8.705019 7.954362 4.048028 2.176955 3.481648 1.094875 2.165480 4.306688 3.746231 0.000000 4.881806 4.809756 4.246782 6.094724 6.321077 5.345621 7.303658 7.626589 8.109701 7.313084 3.393272 2.163230 2.765055 1.097428 2.148107 3.745137 2.543896 1.753907 0.000000 6.516452 6.628358 5.546434 7.667781 7.606395 6.417112 9.020190 9.291166 9.711392 9.248125 3.490110 3.488187 2.162737 2.161176 1.094804 2.463944 2.484954 2.460502 2.487298 0.000000 5.680638 5.834498 4.712096 6.804852 6.746864 5.582827 8.155610 8.297018 8.817939 8.556969 2.795973 2.789740 2.159147 2.158648 1.098610 2.505608 3.056598 2.508180 3.056569 1.758308 0.000000 2.658959 3.124619 1.550600 3.696155 3.664409 2.584999 5.092358 5.431384 5.725413 5.460834 1.570387 1.576591 2.612203 2.613612 2.957355 3.541949 2.992220 3.546212 2.985600 4.003522 3.216395 0.000000 3.546829 3.416871 3.110810 4.798418 5.180297 4.343788 5.965334 5.932333 6.779677 6.342851 3.114182 1.104294 3.548893 2.158648 2.869229 4.406443 4.164823 2.443165 3.058203 3.824689 2.675151 2.131964 0.000000 2.948719 2.567987 2.874519 4.282957 4.899396 4.240255 5.330459 5.434509 6.257495 5.419789 3.620616 1.095726 3.994793 2.184315 3.495609 5.048490 4.167327 2.549748 2.470263 4.322582 3.813280 2.250169 1.745795 0.000000 4.375399 4.994274 3.098399 5.109822 4.634739 3.406807 6.534291 6.833492 6.940718 7.116369 1.104668 3.116332 2.161677 3.557577 2.881980 2.442609 3.059193 4.421733 4.163322 3.838760 2.694839 2.123315 3.138581 4.106799 0.000000 4.226816 5.014824 2.851275 4.759766 4.062019 2.791957 6.194557 6.755815 6.500680 6.629740 1.093682 3.611548 2.193781 3.988608 3.501293 2.568498 2.476093 5.045150 4.149604 4.331817 3.824178 2.230143 4.097636 4.393540 1.740593 0.000000 2.6357652 0.4463471 0.3903898 1 -502.350847679 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.73D-14 1.23D-09 XBig12= 5.62D+01 2.63D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.73D-14 1.23D-09 XBig12= 6.45D+00 3.99D-01. 78 vectors produced by pass 2 Test12= 1.73D-14 1.23D-09 XBig12= 1.56D-01 6.65D-02. 78 vectors produced by pass 3 Test12= 1.73D-14 1.23D-09 XBig12= 1.53D-03 4.63D-03. 78 vectors produced by pass 4 Test12= 1.73D-14 1.23D-09 XBig12= 1.19D-05 3.07D-04. 78 vectors produced by pass 5 Test12= 1.73D-14 1.23D-09 XBig12= 8.02D-08 2.26D-05. 78 vectors produced by pass 6 Test12= 1.73D-14 1.23D-09 XBig12= 4.99D-10 1.48D-06. 25 vectors produced by pass 7 Test12= 1.73D-14 1.23D-09 XBig12= 2.77D-12 1.16D-07. 3 vectors produced by pass 8 Test12= 1.73D-14 1.23D-09 XBig12= 1.58D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 574 with 81 vectors. Isotropic polarizability for W= 0.000000 140.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 40 41 42 43 44 45 46 47 48 49 O O O O O V V V V V -0.380453 -0.372577 -0.364586 -0.349010 -0.348341 0.024597 0.037198 0.047323 0.051737 0.057076 1.653901 1.513726 1.733169 1.658533 1.347903 0.940113 0.183004 0.274874 0.902610 0.134464 5.001843792843D+02 PT63079.200S 2021-04-16T00:25:31.000 -10.29074 -10.27326 -10.26972 -10.26929 -10.25595 -10.24758 -6.83797 -1.21442 -1.02885 -0.91277 -0.90374 -0.84330 -0.83071 -0.78442 -0.72884 -0.70289 -0.68113 -0.65780 -0.62880 -0.59439 -0.56901 -0.54946 -0.54166 -0.52022 -0.51449 -0.51236 -0.50279 -0.48162 -0.45583 -0.44593 -0.43787 -0.41894 -0.41284 -0.40013 -0.38045 -0.37258 -0.36459 -0.34901 -0.34834 0.02460 0.03720 0.04732 0.05174 0.05708 0.06081 0.06424 0.07194 0.07965 0.08194 0.08468 0.08945 0.09164 0.09459 0.10301 0.11270 0.11601 0.12553 0.13537 0.13797 0.14169 0.14529 0.15612 0.15650 0.16315 0.16713 0.17110 0.17672 0.18157 0.18457 0.18682 0.18744 0.18925 0.19655 0.19911 0.20439 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-0.00037 -0.00153 -0.00052 0.00104 -0.00224 0.00041 -0.00674 0.00056 -0.00387 0.00107 0.00217 0.00011 -0.00013 0.00075 0.00022 -0.01521 -0.01914 -0.03129 0.02752 -0.02834 -0.04287 0.01034 0.00965 -0.01113 -0.00459 -0.02907 -0.02761 -0.04867 0.04686 -0.04724 -0.09377 0.02009 0.03824 -0.01911 -0.01936 -0.00149 -0.01084 -0.02338 0.02241 -0.03257 -0.18169 -0.00923 -0.11963 0.10514 0.14295 0.02801 -0.01399 -0.02559 0.02408 -0.04770 -0.52299 -0.38451 -1.38257 0.15582 0.73946 0.00120 -0.00139 -0.00224 0.00181 0.00149 -0.00515 0.00029 -0.00280 0.00062 0.00389 0.00008 0.00124 0.00477 -0.00656 0.00052 0.00382 -0.00199 -0.00271 0.00266 0.00229 -0.00036 -0.00560 -0.00301 0.00020 -0.00171 -0.00323 0.00189 0.00111 -0.00050 -0.00096 0.00629 0.04696 -0.01560 0.05361 0.01508 0.01967 -0.00653 -0.00767 0.00690 0.00113 0.00884 0.07306 -0.02658 0.08439 0.02263 0.04939 -0.01385 -0.00844 0.01672 -0.00911 0.01254 0.05092 -0.02047 0.03541 0.01169 0.03024 -0.08301 -0.17096 0.02767 0.28162 -0.02683 0.01379 -0.05057 0.01289 -0.00256 0.05122 0.08457 -0.26228 -0.07217 1.76688 -0.00004 -0.00337 -0.00516 0.00614 -0.00076 0.00078 -0.00012 0.00052 -0.00059 -0.00141 -0.00007 0.00463 0.00221 0.00114 0.00030 -0.00044 0.00183 0.00323 -0.00060 -0.00402 0.00174 -0.00314 -0.00156 0.00425 0.00147 0.00223 -0.00028 0.00006 -0.00092 -0.00126 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88458 0.21203 0.22047 0.20729 0.76098 0.49653 0.50205 0.47614 0.46191 0.27363 0.26199 0.12320 0.02109 0.06973 0.08212 0.06191 0.02404 0.01415 0.01780 0.00863 0.01210 0.26917 0.48037 0.02993 -0.07113 0.00781 0.01202 0.00574 1.10447 0.88459 0.20221 0.19562 0.23548 0.75696 0.49058 0.47434 0.54494 0.50983 0.29253 0.23831 0.18987 0.17486 0.09760 0.09870 0.07246 0.01704 0.01356 0.02054 0.01232 0.01064 1.09539 0.89597 0.26773 0.25918 0.26294 0.86890 0.61545 0.60023 0.60184 0.61099 0.41569 0.35977 0.32953 -0.25731 -0.07054 -0.08624 -0.08454 0.01230 0.01070 0.01047 0.00911 0.00897 1.09596 0.89540 0.21589 0.22609 0.28997 0.93573 0.51321 0.53405 0.64215 0.80692 0.27041 0.26082 0.31249 -0.25167 0.02618 0.04664 0.08505 0.01608 0.01159 0.01025 0.01033 0.01118 1.09581 0.89548 0.25074 0.27229 0.22429 0.91562 0.57045 0.61155 0.52668 0.79222 0.38958 0.40420 0.18765 -0.02172 -0.03822 -0.02151 0.04540 0.00866 0.01323 0.01222 0.00772 0.00632 1.10433 0.88495 0.21018 0.22653 0.20313 0.73906 0.50970 0.53881 0.49565 0.48772 0.25501 0.31503 0.23794 0.08395 0.00458 0.00641 -0.00756 0.00985 0.01473 0.01158 0.01670 0.00561 0.27115 0.47782 0.04007 -0.00294 0.00437 0.01312 0.00446 0.26973 0.46714 0.02812 0.00182 0.00446 0.00721 0.01036 0.27116 0.47729 0.03455 -0.00534 0.01254 0.00500 0.00433 1.10424 0.88497 0.22024 0.21925 0.20563 0.72476 0.52555 0.52023 0.49979 0.49887 0.37889 0.36532 0.25606 0.02313 -0.06791 0.01395 0.03999 0.01053 0.00830 0.01288 0.00459 0.00760 1.10426 0.88496 0.20947 0.22110 0.21301 0.72516 0.49883 0.52546 0.51632 0.49649 0.36884 0.37282 0.26766 0.04468 0.02171 -0.04847 -0.03818 0.01334 0.00668 0.00941 0.00358 0.01091 1.10434 0.88508 0.21783 0.21052 0.20597 0.73193 0.51290 0.50660 0.50760 0.48332 0.36473 0.26617 0.21541 0.12900 0.06759 -0.04202 -0.01727 0.01590 0.00896 0.01331 0.00590 0.01585 1.10434 0.88509 0.21098 0.21627 0.20691 0.73237 0.50864 0.51288 0.50467 0.48382 0.26606 0.32596 0.25575 0.09970 -0.04500 0.07380 -0.02585 0.01290 0.00917 0.01582 0.00875 0.01330 1.10432 0.88506 0.21010 0.21048 0.21575 0.73206 0.50725 0.51117 0.51106 0.48922 0.26649 0.24936 0.33814 0.01181 -0.05671 -0.03833 0.05149 0.01617 0.00569 0.00955 0.01005 0.01732 0.27447 0.48657 0.05022 -0.01365 0.01047 0.00646 0.00478 0.27365 0.48618 0.05572 0.00579 0.00903 0.00721 0.00503 0.27456 0.48649 0.05170 -0.01130 0.00461 0.00975 0.00732 0.27364 0.48567 0.05471 -0.00218 0.00878 0.00748 0.00497 0.27387 0.48623 0.05232 -0.01900 0.00470 0.00491 0.01212 0.27306 0.48442 0.06109 0.00854 0.00885 0.00725 0.00498 1.13271 0.85390 0.11864 0.15228 0.19076 0.65962 0.26050 0.32267 0.39661 0.27333 0.02493 0.00939 0.01141 0.09229 -0.02653 -0.04038 -0.02510 0.02994 0.02167 0.02462 0.01899 0.01805 0.26493 0.48403 0.03794 -0.01680 0.00801 0.01014 0.00556 0.27133 0.48290 0.07625 0.00539 0.01148 0.00694 0.00510 0.26431 0.48528 0.03502 0.01069 0.01157 0.00699 0.00536 0.27010 0.47227 0.04475 0.01833 0.00589 0.01079 0.00700 Mulliken charges: 1 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 C H C N N N C H H H C C C C C H H H H H H B H H H H -0.296801 0.266096 -0.637445 0.263469 0.035311 -0.148680 -0.353878 0.191962 0.211167 0.200465 -0.456858 -0.428053 -0.409609 -0.376332 -0.257502 0.180686 0.157389 0.176884 0.166930 0.184840 0.151817 0.479711 0.206178 0.140612 0.180765 0.170876 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 11 12 13 14 15 22 C C N N N C C C C C C B -0.030705 -0.637445 0.263469 0.035311 -0.148680 0.249716 -0.105217 -0.081263 -0.071535 -0.032518 0.079155 0.479711 0.00000 128.479 -18.842 125.943 25.026 1.637 166.936 126.782 -13.576 128.272 11.425 3.690 142.311 -12.7799 -7.0316 -3.5416 -0.0005 -0.0004 0.0006 41.9059 51.1965 53.9026 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.8742 50.6167 53.8309 96.7045 131.2326 175.9119 242.9643 264.6603 310.5534 331.6070 408.8553 413.4729 435.6748 493.8433 630.6142 644.4709 677.7687 716.2642 739.9987 826.3241 840.2431 864.9720 866.2329 875.2377 917.9526 982.2048 1025.4478 1039.5503 1045.4267 1048.9661 1079.1067 1093.8348 1094.5544 1144.7924 1153.8791 1169.8662 1185.7894 1227.7700 1278.8133 1288.6712 1290.2730 1312.8009 1344.4342 1346.2873 1371.1294 1386.1382 1386.8915 1414.3525 1432.6934 1436.3630 1454.1604 1489.6676 1491.1604 1492.5224 1496.2429 1508.7303 1530.8020 1571.5445 2976.9106 2981.0852 3017.4613 3025.5100 3026.5754 3064.1064 3070.5673 3074.3262 3074.9474 3077.9053 3090.1972 3156.7909 3186.3426 3284.6950 3.0610 1.1576 2.8714 3.9130 3.1700 1.8642 3.4321 4.8120 3.2354 1.8489 1.8112 2.5786 3.7186 2.3133 1.6895 3.1078 3.2811 4.4273 6.5032 2.8924 1.7693 1.5028 1.3771 2.4710 2.3845 3.3551 1.6038 2.6050 1.3166 1.3669 3.6547 1.8182 2.3407 1.7636 1.3275 1.5223 2.0538 1.5104 1.4806 2.6171 1.6151 2.9289 1.8756 1.7340 1.4212 1.5808 1.5823 4.1232 1.1106 1.0856 1.3595 1.0523 1.1055 1.4147 1.0917 1.0919 2.3800 5.0123 1.0701 1.0702 1.0682 1.0630 1.0621 1.0885 1.1013 1.0923 1.0363 1.1010 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3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 QHBcyclo_NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBcyclo_NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 1 No pseudopotential on this 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88458 0.21203 0.22047 0.20729 0.76098 0.49653 0.50205 0.47614 0.46191 0.27363 0.26199 0.12320 0.02109 0.06973 0.08212 0.06191 0.02404 0.01415 0.01780 0.00863 0.01210 0.26917 0.48037 0.02993 -0.07113 0.00781 0.01202 0.00574 1.10447 0.88459 0.20221 0.19562 0.23548 0.75696 0.49058 0.47434 0.54494 0.50983 0.29253 0.23831 0.18987 0.17486 0.09760 0.09870 0.07246 0.01704 0.01356 0.02054 0.01232 0.01064 1.09539 0.89597 0.26773 0.25918 0.26294 0.86890 0.61545 0.60023 0.60184 0.61099 0.41569 0.35977 0.32953 -0.25731 -0.07054 -0.08624 -0.08454 0.01230 0.01070 0.01047 0.00911 0.00897 1.09596 0.89540 0.21589 0.22609 0.28997 0.93573 0.51321 0.53405 0.64215 0.80692 0.27041 0.26082 0.31249 -0.25167 0.02618 0.04664 0.08505 0.01608 0.01159 0.01025 0.01033 0.01118 1.09581 0.89548 0.25074 0.27229 0.22429 0.91562 0.57045 0.61155 0.52668 0.79222 0.38958 0.40420 0.18765 -0.02172 -0.03822 -0.02151 0.04540 0.00866 0.01323 0.01222 0.00772 0.00632 1.10433 0.88495 0.21018 0.22653 0.20313 0.73906 0.50970 0.53881 0.49565 0.48772 0.25501 0.31503 0.23794 0.08395 0.00458 0.00641 -0.00756 0.00985 0.01473 0.01158 0.01670 0.00561 0.27115 0.47782 0.04007 -0.00294 0.00437 0.01312 0.00446 0.26973 0.46714 0.02812 0.00182 0.00446 0.00721 0.01036 0.27116 0.47729 0.03455 -0.00534 0.01254 0.00500 0.00433 1.10424 0.88497 0.22024 0.21925 0.20563 0.72476 0.52555 0.52023 0.49979 0.49887 0.37889 0.36532 0.25606 0.02313 -0.06791 0.01395 0.03999 0.01053 0.00830 0.01288 0.00459 0.00760 1.10426 0.88496 0.20947 0.22110 0.21301 0.72516 0.49883 0.52546 0.51632 0.49649 0.36884 0.37282 0.26766 0.04468 0.02171 -0.04847 -0.03818 0.01334 0.00668 0.00941 0.00358 0.01091 1.10434 0.88508 0.21783 0.21052 0.20597 0.73193 0.51290 0.50660 0.50760 0.48332 0.36473 0.26617 0.21541 0.12900 0.06759 -0.04202 -0.01727 0.01590 0.00896 0.01331 0.00590 0.01585 1.10434 0.88509 0.21098 0.21627 0.20691 0.73237 0.50864 0.51288 0.50467 0.48382 0.26606 0.32596 0.25575 0.09970 -0.04500 0.07380 -0.02585 0.01290 0.00917 0.01582 0.00875 0.01330 1.10432 0.88506 0.21010 0.21048 0.21575 0.73206 0.50725 0.51117 0.51106 0.48922 0.26649 0.24936 0.33814 0.01181 -0.05671 -0.03833 0.05149 0.01617 0.00569 0.00955 0.01005 0.01732 0.27447 0.48657 0.05022 -0.01365 0.01047 0.00646 0.00478 0.27365 0.48618 0.05572 0.00579 0.00903 0.00721 0.00503 0.27456 0.48649 0.05170 -0.01130 0.00461 0.00975 0.00732 0.27364 0.48567 0.05471 -0.00218 0.00878 0.00748 0.00497 0.27387 0.48623 0.05232 -0.01900 0.00470 0.00491 0.01212 0.27306 0.48442 0.06109 0.00854 0.00885 0.00725 0.00498 1.13271 0.85390 0.11864 0.15228 0.19076 0.65962 0.26050 0.32267 0.39661 0.27333 0.02493 0.00939 0.01141 0.09229 -0.02653 -0.04038 -0.02510 0.02994 0.02167 0.02462 0.01899 0.01805 0.26493 0.48403 0.03794 -0.01680 0.00801 0.01014 0.00556 0.27133 0.48290 0.07625 0.00539 0.01148 0.00694 0.00510 0.26431 0.48528 0.03502 0.01069 0.01157 0.00699 0.00536 0.27010 0.47227 0.04475 0.01833 0.00589 0.01079 0.00700 Mulliken charges: 1 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 C H C N N N C H H H C C C C C H H H H H H B H H H H -0.296801 0.266096 -0.637445 0.263469 0.035311 -0.148679 -0.353878 0.191962 0.211167 0.200465 -0.456858 -0.428053 -0.409609 -0.376332 -0.257502 0.180686 0.157389 0.176884 0.166930 0.184840 0.151817 0.479711 0.206178 0.140612 0.180765 0.170876 -0.00000 alpha 40 41 42 43 44 45 46 47 48 49 O O O O O V V V V V -0.380453 -0.372577 -0.364586 -0.349010 -0.348341 0.024597 0.037198 0.047323 0.051737 0.057076 1.653901 1.513725 1.733169 1.658533 1.347903 0.940112 0.183004 0.274874 0.902611 0.134464 5.001843793629D+02 -3.4003 4.2111 -0.1592 5.4148 -88.3875 -76.0187 -70.7984 11.7170 5.8876 -5.6420 -9.9859 2.3828 7.6031 11.7170 5.8876 -5.6420 -796.6242 59.4460 -286.8387 -261.2271 55.7256 -63.3095 -255.1291 25.5800 -86.9990 -12.8812 -5971.8294 -472.6410 -3314.6919 456.9052 -1339.9660 341.3885 97.0030 -1461.6175 73.8670 -1101.5338 -1570.2831 -638.4658 4.1230 -470.1194 127.1351 GINC-IRENE3038 ZOUBRITL 2021-04-16T00:00:00.000 0 QHBcyclo_NBO 0 1 Version=ES64L-G16RevC.01 HF=-502.3508477 RMSD=1.645e-09 Dipole=-1.3377772,1.6567618,-0.06262 Quadrupole=-7.424307,1.771582,5.6527249,8.7112904,4.3773084,-4.1946895 PG=C01 [X(C8H14B1N3)] 0 2.1808014708 0.5879840603 -0.179264572 0 1.6481700756 1.4383185158 0.2147571291 0 3.1295403324 -0.2511094807 0.3776231542 0 1.9932986271 0.1438509168 -1.4298945657 0 2.7771270922 -0.9268458246 -1.6679949527 0 3.4532820935 -1.1649107098 -0.5991774239 0 1.0974332617 0.6404016951 -2.4569059513 0 1.2874350606 1.6984253974 -2.6372198825 0 1.2955587764 0.0738331467 -3.3642671213 0 0.059827294 0.4954136522 -2.1545616188 0 4.8714699071 -1.2744881251 2.1886876172 0 3.3851150443 0.8909362983 2.8292944801 0 4.9879000651 -1.5382078325 3.6980673136 0 3.5847519766 0.486840536 4.2993518682 0 4.9077627832 -0.2498414815 4.5197286006 0 5.9188747107 -2.068388916 3.9233144806 0 4.1734071856 -2.2032865105 4.0122540529 0 3.5325278172 1.3670206069 4.9484330726 0 2.7628833527 -0.1717480197 4.6078030506 0 5.0301995326 -0.4790745055 5.5832405617 0 5.741319958 0.410326258 4.2434937993 0 3.7597479057 -0.2378292467 1.7943173801 0 4.0855379302 1.7115404177 2.5937481493 0 2.3871738043 1.3148165035 2.6710104099 0 5.80627084 -0.8020387297 1.8376451888 0 4.7980171225 -2.2034904822 1.6162372094