Gaussian 16 GINC-IRENE3403 ZOUBRITL Napht_Me-H2 DZ ES64L-G16RevC.01 25-Mar-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) 156.93539999999996 0 1 AuxInfo=1/0/N:20,24,4,13,5,12,3,15,6,2,1,10,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:27nC3C3C3C3C3C3HHHB4NC3C3HC3HHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s11s13;s15;s12;s11;s10;s10;s20;s20;s20;s10;s24;s24;s24;/rC:-.126,.0994,-.7414;1.2589,.1982,-.8473;1.7131,1.444,-1.3001;.8472,2.4881,-1.6091;-.5278,2.3265,-1.4816;-1.027,1.1076,-1.0409;2.781,1.5954,-1.4153;1.247,3.4351,-1.9553;-1.2068,3.1352,-1.7236;2.2668,-1.0138,-.4348;-.6211,-1.0963,-.3266;-2.4203,.9084,-.9071;-2.8997,-.3053,-.4838;-3.9546,-.4587,-.3906;-2.0086,-1.3495,-.1716;-2.3885,-2.2939,.1581;-3.0996,1.7029,-1.1356;.0629,-1.8781,-.1081;1.7079,-2.0759,-.8589;3.7349,-.963,-1.1862;4.302,-.1392,-.8058;4.2624,-1.8752,-1.0005;3.5924,-.8415,-2.2397;2.3946,-1.2073,1.1988;1.7989,-2.0411,1.5069;3.4174,-1.3846,1.4581;2.0502,-.3218,1.6909; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Napht_Me-H2.log NProcShared=64 Mem=60GB Chk=Napht_Me-H2_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 Napht_Me-H2 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 R28 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 11 12 12 13 13 15 20 20 20 24 24 24 2 6 11 3 10 4 7 5 8 6 9 12 19 20 24 15 18 13 17 14 15 16 21 22 23 25 26 27 1.3925 1.3849 1.359 1.4012 1.6294 1.3912 1.0847 1.3903 1.0846 1.3889 1.0834 1.4138 1.2729 1.65 1.65 1.419 1.0615 1.3718 1.07 1.07 1.4078 1.07 1.07 1.07 1.07 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 19 19 20 1 1 15 6 6 13 12 12 14 11 11 13 10 10 10 21 21 22 10 10 10 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 20 20 20 20 20 20 24 24 24 24 24 24 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 19 20 24 20 24 24 15 18 18 13 17 17 14 15 15 13 16 16 21 22 23 22 23 23 25 26 27 26 27 27 125.3794 116.6099 118.004 114.2097 122.9028 122.8596 122.4961 118.5261 118.9776 120.5294 119.7836 119.6867 119.1144 120.8397 120.0457 118.2702 121.2057 120.5239 105.3465 114.3419 112.693 105.3469 105.4239 112.6832 123.1309 118.4346 118.4346 119.8865 120.0567 120.0567 119.8865 120.2269 119.8865 117.5387 122.5713 119.8865 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 11 2 2 11 11 2 2 6 6 1 1 10 10 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 19 19 19 24 24 24 2 2 2 19 19 19 20 20 20 1 1 18 18 6 6 17 17 12 12 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 2 6 6 6 6 11 11 11 11 3 3 3 3 10 10 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 15 15 15 15 13 13 13 13 15 15 15 15 3 10 3 10 5 12 5 12 15 18 15 18 4 7 4 7 19 20 24 19 20 24 5 8 5 8 6 9 6 9 1 12 1 12 13 17 13 17 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 13 16 13 16 14 15 14 15 11 16 11 16 -0.0498 178.0797 178.9843 -2.8862 -0.1779 179.6858 -179.1997 0.664 -179.9425 0.0575 -0.8346 179.1654 0.2661 -179.5703 -177.8643 2.2993 40.6452 155.8202 -73.7921 -141.3858 -26.2108 104.1769 -0.2558 179.9395 179.58 -0.2247 0.0109 -179.8189 179.8158 -0.014 0.1936 -179.6711 -179.9753 0.1601 -0.5279 179.4721 179.3327 -0.6673 70.1164 -169.8835 -49.8835 -174.7088 -54.7088 65.2912 -60.2761 59.7239 179.7239 101.9098 -138.0901 -18.0902 -12.4805 107.5195 -132.4805 -126.8666 -6.8665 113.1335 0.8361 -179.8433 -179.1639 0.1567 -179.4721 0.5279 0.5279 -179.4721 -0.6604 -180.0 179.3396 0.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00244 0.00431 0.01353 0.01691 0.01835 0.01909 0.02081 0.02128 0.02141 0.02171 0.02185 0.02211 0.02218 0.02226 0.02253 0.02287 0.02537 0.03534 0.04466 0.04903 0.05074 0.05313 0.05374 0.06012 0.12243 0.12693 0.15701 0.15999 0.16000 0.16000 0.16000 0.16003 0.16016 0.16030 0.16053 0.16185 0.16377 0.16898 0.18183 0.19855 0.20246 0.20612 0.21340 0.22065 0.22114 0.22580 0.23506 0.24461 0.24784 0.28161 0.35434 0.35442 0.35598 0.36323 0.37133 0.37194 0.37231 0.37233 0.37235 0.37242 0.37261 0.37368 0.39314 0.40492 0.41995 0.42848 0.43996 0.45170 0.46298 0.47088 0.48083 0.48648 0.49432 0.52740 -4.81998842e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.68459 2.68481 2.58627 2.61473 3.09317 2.67888 2.05356 2.59290 2.05207 2.67599 2.05052 2.66623 2.38085 3.07871 3.10523 2.50116 1.95511 2.60903 2.05260 2.04493 2.63781 2.04594 2.08052 2.07445 2.07608 2.08029 2.07518 2.07784 2.18215 2.04987 2.05116 1.98220 2.10356 2.19503 2.15559 2.06734 2.06022 2.11931 2.07788 2.08598 2.07173 2.12434 2.08712 2.05510 2.06214 2.16594 1.87875 1.95716 1.88446 1.89076 1.88930 1.96064 2.17537 1.95396 2.15248 2.11346 2.07681 2.09292 2.12320 2.07424 2.08568 2.08974 2.04236 2.15107 1.95713 1.93838 1.97895 1.85106 1.86387 1.86708 1.99061 1.93834 1.94314 1.86320 1.85681 1.86478 -0.02585 3.04566 3.11287 -0.09881 0.01598 -3.12480 -3.12274 0.01967 3.12924 -0.06732 -0.01501 3.07162 0.01722 -3.13241 -3.04996 0.08360 0.59808 2.67606 -1.43796 -2.62270 -0.54471 1.62444 0.00073 3.13581 -3.13287 0.00222 -0.01205 3.13090 3.13608 -0.00415 0.00407 -3.13839 -3.13886 0.00187 -0.00618 3.13708 3.13629 -0.00364 1.13144 -3.08413 -0.98117 -3.08083 -1.01321 1.08974 -0.99474 1.07288 -3.10735 0.99128 3.09740 -1.11008 -1.03790 1.06823 -3.13925 -3.12484 -1.01872 1.05699 -0.00435 3.13062 -3.08492 0.05005 3.14139 -0.01291 -0.00188 3.12701 0.01846 -3.11608 -3.13557 0.01308 -0.00007 0.00002 0.00001 0.00002 0.00003 -0.00006 0.00001 0.00002 -0.00000 -0.00005 -0.00000 -0.00003 -0.00003 -0.00005 0.00005 -0.00010 0.00005 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00004 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00006 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00001 0.00004 -0.00002 -0.00003 -0.00003 0.00004 -0.00001 0.00009 -0.00003 -0.00006 -0.00004 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 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00008 -0.00010 -0.00004 -0.00006 0.00019 0.00006 0.00000 -0.00004 -0.00000 0.00004 -0.00000 -0.00000 -0.00002 -0.00009 -0.00000 0.00001 0.00010 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00002 -0.00003 0.00001 -0.00000 -0.00001 -0.00002 0.00003 -0.00000 -0.00015 0.00014 0.00000 0.00006 -0.00007 -0.00000 -0.00005 0.00006 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00004 -0.00003 -0.00005 -0.00013 0.00005 0.00020 -0.00003 -0.00001 -0.00006 0.00008 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00000 -0.00002 0.00003 -0.00001 -0.00018 0.00023 0.00015 -0.00009 -0.00005 -0.00009 0.00008 0.00025 -0.00016 -0.00005 -0.00005 -0.00009 -0.00006 -0.00027 -0.00005 -0.00025 0.00004 0.00000 0.00002 -0.00002 -0.00006 -0.00003 -0.00004 -0.00002 0.00004 0.00003 0.00027 0.00026 0.00004 0.00005 -0.00010 -0.00020 -0.00019 -0.00034 -0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00004 -0.00000 -0.00002 0.00001 0.00005 0.00002 0.00006 0.00001 0.00003 -0.00004 -0.00001 -0.00055 -0.00063 -0.00047 -0.00059 -0.00067 -0.00051 -0.00033 -0.00041 -0.00025 -0.00068 -0.00050 -0.00056 -0.00068 -0.00049 -0.00056 -0.00085 -0.00066 -0.00073 0.00010 -0.00004 0.00008 -0.00006 0.00001 0.00005 -0.00001 0.00003 -0.00011 0.00004 -0.00007 0.00008 -0.00027 0.00024 0.00013 0.00011 -0.00012 -0.00019 0.00001 0.00007 0.00000 -0.00016 0.00000 -0.00009 -0.00020 -0.00020 0.00023 -0.00024 -0.00000 -0.00008 0.00005 -0.00002 -0.00001 -0.00001 -0.00002 0.00010 0.00008 0.00011 0.00015 -0.00003 0.00017 -0.00005 -0.00011 -0.00011 0.00037 -0.00031 0.00003 -0.00015 0.00012 0.00005 0.00004 -0.00008 0.00001 -0.00004 0.00003 -0.00013 -0.00009 0.00022 0.00032 -0.00008 0.00024 -0.00014 -0.00034 0.00000 0.00008 -0.00018 0.00011 0.00015 -0.00012 -0.00003 0.00005 -0.00007 0.00002 0.00005 -0.00022 0.00016 0.00057 -0.00029 0.00010 -0.00006 -0.00019 -0.00017 0.00025 -0.00059 0.00106 -0.00035 -0.00025 -0.00018 0.00033 -0.00031 0.00046 -0.00019 -0.00004 0.00005 -0.00016 -0.00007 -0.00016 -0.00003 -0.00004 0.00009 -0.00037 -0.00025 0.00029 0.00041 0.00027 0.00025 0.00037 -0.00045 -0.00047 -0.00034 0.00011 0.00016 -0.00001 0.00004 0.00022 0.00001 0.00016 -0.00005 -0.00024 -0.00034 -0.00004 -0.00014 0.00004 0.00012 0.00014 0.00022 -0.00008 0.00003 -0.00033 0.00017 0.00028 -0.00008 -0.00034 -0.00024 -0.00060 0.00050 -0.00022 -0.00014 0.00018 -0.00055 -0.00047 0.00058 -0.00015 -0.00006 0.00019 -0.00028 0.00005 -0.00042 -0.00006 0.00010 -0.00014 0.00002 -0.00021 0.00029 -0.00006 0.00044 -0.00019 0.00014 0.00009 0.00005 0.00007 -0.00013 0.00002 0.00003 0.00000 -0.00012 -0.00000 -0.00010 -0.00022 -0.00029 0.00023 -0.00023 0.00009 -0.00008 0.00003 -0.00003 -0.00001 -0.00002 -0.00002 0.00010 0.00007 0.00009 0.00016 -0.00003 0.00016 -0.00008 -0.00008 -0.00011 0.00022 -0.00016 0.00003 -0.00008 0.00005 0.00004 -0.00001 -0.00003 -0.00000 -0.00000 0.00001 -0.00011 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2.60895 2.05263 2.04490 2.63780 2.04592 2.08050 2.07454 2.07615 2.08037 2.07535 2.07782 2.18231 2.04979 2.05108 1.98209 2.10378 2.19487 2.15563 2.06726 2.06027 2.11936 2.07786 2.08595 2.07172 2.12434 2.08712 2.05499 2.06207 2.16612 1.87904 1.95703 1.88458 1.89067 1.88916 1.96062 2.17543 1.95372 2.15266 2.11357 2.07672 2.09290 2.12325 2.07418 2.08569 2.08978 2.04216 2.15122 1.95751 1.93832 1.97920 1.85091 1.86363 1.86682 1.99095 1.93799 1.94403 1.86281 1.85651 1.86451 -0.02558 3.04508 3.11328 -0.09925 0.01598 -3.12475 -3.12288 0.01958 3.12902 -0.06738 -0.01509 3.07169 0.01689 -3.13262 -3.04940 0.08427 0.59839 2.67636 -1.43769 -2.62335 -0.54537 1.62376 0.00084 3.13595 -3.13286 0.00226 -0.01186 3.13087 3.13624 -0.00421 0.00383 -3.13868 -3.13888 0.00179 -0.00613 3.13723 3.13639 -0.00344 1.13081 -3.08473 -0.98197 -3.08125 -1.01361 1.08915 -0.99541 1.07223 -3.10819 0.99109 3.09668 -1.11078 -1.03840 1.06719 -3.14027 -3.12512 -1.01953 1.05620 -0.00405 3.13030 -3.08478 0.04958 3.14135 -0.01276 -0.00202 3.12705 0.01814 -3.11575 -3.13570 0.01361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000022 0.001754 0.000401 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.409667e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 11 12 12 13 13 15 20 20 20 24 24 24 2 6 11 3 10 4 7 5 8 6 9 12 19 20 24 15 18 13 17 14 15 16 21 22 23 25 26 27 1.4206 1.4207 1.3686 1.3837 1.6368 1.4176 1.0867 1.3721 1.0859 1.4161 1.0851 1.4109 1.2599 1.6292 1.6432 1.3236 1.0346 1.3806 1.0862 1.0821 1.3959 1.0827 1.101 1.0978 1.0986 1.1008 1.0981 1.0995 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 19 19 20 1 1 15 6 6 13 12 12 14 11 11 13 10 10 10 21 21 22 10 10 10 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 20 20 20 20 20 20 24 24 24 24 24 24 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 19 20 24 20 24 24 15 18 18 13 17 17 14 15 15 13 16 16 21 22 23 22 23 23 25 26 27 26 27 27 125.028 117.4487 117.5231 113.5718 120.5252 125.766 123.5065 118.4499 118.0421 121.4277 119.0535 119.5177 118.7012 121.7157 119.583 117.7487 118.152 124.0992 107.6447 112.1369 107.9717 108.3326 108.2492 112.3362 124.6393 111.9537 123.3279 121.0921 118.9924 119.9155 121.6505 118.8451 119.5004 119.7334 117.0183 123.2471 112.1351 111.061 113.3853 106.058 106.7918 106.9758 114.0537 111.0586 111.3339 106.7537 106.3872 106.844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 6 11 11 2 2 11 11 2 2 6 6 1 1 10 10 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 19 19 19 24 24 24 2 2 2 19 19 19 20 20 20 1 1 18 18 6 6 17 17 12 12 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 2 6 6 6 6 11 11 11 11 3 3 3 3 10 10 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 15 15 15 15 13 13 13 13 15 15 15 3 10 3 10 5 12 5 12 15 18 15 18 4 7 4 7 19 20 24 19 20 24 5 8 5 8 6 9 6 9 1 12 1 12 13 17 13 17 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 13 16 13 16 14 15 14 15 11 16 11 -1.4811 174.5033 178.3542 -5.6614 0.9155 -179.0377 -178.9197 1.127 179.2921 -3.8572 -0.8599 175.9908 0.9865 -179.4737 -174.7501 4.7898 34.2673 153.3272 -82.3893 -150.2697 -31.2098 93.0737 0.0417 179.6687 -179.5 0.1271 -0.6906 179.3875 179.6841 -0.2378 0.2332 -179.8166 -179.8432 0.107 -0.354 179.7413 179.696 -0.2088 64.8267 -176.7074 -56.2172 -176.5188 -58.0528 62.4374 -56.9943 61.4717 -178.0381 56.796 177.4681 -63.6027 -59.4672 61.2049 -179.8659 -179.0403 -58.3682 60.561 -0.2492 179.3714 -176.7529 2.8677 179.9887 -0.7397 -0.1074 179.1642 1.0577 -178.5381 -179.6547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 5 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 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 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 27 27 27 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 0 156.93539999999996 AuxInfo=1/0/N:20,24,4,13,5,12,3,15,6,2,1,10,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:27nC3C3C3C3C3C3HHHB4NC3C3HC3HHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s11s13;s15;s12;s11;s10;s10;s20;s20;s20;s10;s24;s24;s24;/rC:-.126,.0994,-.7414;1.2589,.1982,-.8473;1.7131,1.444,-1.3001;.8472,2.4881,-1.6091;-.5278,2.3265,-1.4816;-1.027,1.1076,-1.0409;2.781,1.5954,-1.4153;1.247,3.4351,-1.9553;-1.2068,3.1352,-1.7236;2.2668,-1.0138,-.4348;-.6211,-1.0963,-.3266;-2.4203,.9084,-.9071;-2.8997,-.3053,-.4838;-3.9546,-.4587,-.3906;-2.0086,-1.3495,-.1716;-2.3885,-2.2939,.1581;-3.0996,1.7029,-1.1356;.0629,-1.8781,-.1081;1.7079,-2.0759,-.8589;3.7349,-.963,-1.1862;4.302,-.1392,-.8058;4.2624,-1.8752,-1.0005;3.5923,-.8415,-2.2397;2.3946,-1.2073,1.1988;1.7989,-2.0411,1.5069;3.4174,-1.3846,1.4581;2.0502,-.3218,1.6909; 0.000000 1.392450 0.000000 2.345745 1.401209 0.000000 2.721351 2.448132 1.391191 0.000000 2.380993 2.850295 2.415277 1.390341 0.000000 1.384875 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11 N 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 H 1S 2S 3PX 3PY 3PZ 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 N 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 H 1S|2S|3PX|3PY|3PZ|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ 1.99650 0.69063 0.79492 0.67551 0.58178 0.39355 0.14623 0.14182 0.35929 0.00467 0.00853 0.00863 0.01545 0.02004 1.99700 0.68651 0.73137 0.77776 0.51055 0.53890 0.12370 0.15648 0.33440 0.00375 0.00453 0.00580 0.01461 0.00563 1.99659 0.68062 0.74660 0.74274 0.55848 0.54295 0.27774 0.20956 0.41363 0.00324 0.00314 0.00533 0.01271 0.01124 1.99659 0.68218 0.76312 0.73405 0.55323 0.50160 0.17909 0.25565 0.40187 0.00269 0.00681 0.00341 0.01124 0.01128 1.99650 0.67662 0.76357 0.71971 0.58942 0.49407 0.21676 0.26537 0.42534 0.00303 0.00561 0.00361 0.00936 0.01272 1.99659 0.68245 0.75146 0.75074 0.58879 0.43706 0.07595 0.19821 0.39351 0.00409 0.00518 0.00691 0.01137 0.01346 0.53084 0.32771 0.00776 0.00193 0.00241 0.53217 0.31366 0.00272 0.00636 0.00282 0.52996 0.31569 0.00396 0.00536 0.00291 1.99657 0.49356 0.52693 0.49156 0.53299 0.23411 0.15759 0.13342 0.16427 0.01474 0.01012 0.00662 0.00639 0.01636 1.99720 0.77241 0.85518 0.85628 0.83091 0.85971 0.30535 0.41171 0.56249 0.00361 0.00723 0.00468 0.00898 0.01302 1.99656 0.69292 0.76315 0.75217 0.52091 0.48708 0.23592 0.22648 0.35947 0.00342 0.00517 0.00488 0.01009 0.01254 1.99654 0.67517 0.75230 0.73981 0.59453 0.52248 0.29045 0.16561 0.42057 0.00322 0.00343 0.00473 0.01018 0.01122 0.52700 0.28265 0.00754 0.00204 0.00268 1.99625 0.69547 0.71388 0.77499 0.55316 0.39331 0.10290 0.25269 0.34024 0.00381 0.01245 0.00375 0.01874 0.01386 0.52779 0.25244 0.00173 0.00731 0.00266 0.52859 0.28523 0.00444 0.00513 0.00228 0.47287 0.17359 0.01406 0.00905 0.00486 0.51887 0.72126 0.00128 0.00308 0.00119 1.99660 0.64434 0.72662 0.67054 0.68777 0.63749 0.41045 0.33331 0.34695 0.01023 0.00178 0.00119 0.00145 0.00963 0.52463 0.39879 0.00416 0.00498 0.00288 0.52405 0.38652 0.00404 0.00505 0.00285 0.52502 0.39431 0.00308 0.00241 0.00641 1.99661 0.64658 0.66709 0.67436 0.73529 0.62615 0.32317 0.33820 0.41345 0.00263 0.00704 0.00445 0.00397 0.00644 0.52631 0.41263 0.00540 0.00246 0.00411 0.52383 0.38314 0.00364 0.00483 0.00343 0.52395 0.39170 0.00330 0.00519 0.00341 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 27 C C C C C C H H H B N C C H C H H H H C H H H C H H H 0.162456 0.109023 -0.204549 -0.102793 -0.181691 0.084231 0.129355 0.142274 0.142107 0.214745 -0.488756 -0.070747 -0.190238 0.178087 0.124482 0.208062 0.174323 0.325569 -0.245675 -0.478335 0.064558 0.077487 0.068773 -0.445422 0.049095 0.081135 0.072445 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 42 43 44 45 46 47 48 49 50 51 O O O O O V V V V V -0.346224 -0.337335 -0.332322 -0.316563 -0.293968 -0.027994 0.028186 0.079055 0.146790 0.151357 1.156672 1.126206 1.342019 1.040286 1.193387 1.478683 1.399891 1.420304 1.529214 1.061326 5.036004027393D+02 -10.2191 2.0463 -0.6942 10.4450 -80.2719 -70.0836 -83.6751 11.3587 3.8920 -5.1842 -2.2617 7.9266 -5.6649 11.3587 3.8920 -5.1842 -188.0766 -7.5305 166.3320 -53.5649 16.4097 54.3100 -38.5892 0.7278 42.8880 -3.3216 -2176.2864 -922.3019 -628.2784 195.2230 94.4175 157.6969 114.5099 24.0911 173.9261 -495.5761 -494.9585 -260.6030 18.9400 16.6551 49.5605 0 -507.0457349 6.54E-9 4.363E-5 -1.6815528,5.8932582,-4.2117054,8.4449436,2.8935848,-3.8543385 C01 [X(C11H14B1N1)] -4.0204951 0.805073 -0.2731289 0.000115133 0.000046494 -0.000021133 -0.000100443 -0.000072119 -0.000043276 -0.000033082 0.000072344 0.000008695 0.000049105 -0.000043096 0.000016065 -0.000024175 -0.000053537 0.000007205 -0.000059706 0.000071551 -0.000013736 0.000006801 -0.000007436 -0.000004715 0.000000871 -0.000001416 -0.000001902 0.000002835 -0.000001297 -0.000001093 0.000036964 -0.000049457 -0.000034775 -0.000170601 -0.000024967 0.000005092 0.000031347 -0.000046042 0.000022069 0.000001659 0.000020842 -0.000031061 0.000008072 0.000002006 0.000003373 0.000067420 0.000042125 0.000034780 0.000022011 0.000005446 -0.000018716 0.000000296 0.000001490 -0.000005527 0.000055596 -0.000012208 0.000000981 0.000035607 0.000008620 0.000007651 -0.000118733 0.000045205 0.000061708 0.000008840 -0.000017516 -0.000026080 0.000020872 -0.000011007 -0.000006247 0.000034877 -0.000005848 -0.000011585 -0.000014222 0.000090882 -0.000071791 0.000013062 0.000000928 0.000038304 0.000015568 -0.000030435 0.000024455 -0.000005973 -0.000031549 0.000061257 156.93539999999996 AuxInfo=1/0/N:20,24,4,13,5,12,3,15,6,2,1,10,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:27nC3C3C3C3C3C3HHHB4NC3C3HC3HHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s11s13;s15;s12;s11;s10;s10;s20;s20;s20;s10;s24;s24;s24;/rC:-.1422,.0685,-.7821;1.2713,.181,-.8687;1.7037,1.4373,-1.2552;.8272,2.5195,-1.5197;-.5333,2.3829,-1.4048;-1.0608,1.1243,-1.027;2.7721,1.6089,-1.3554;1.2457,3.4775,-1.8136;-1.2079,3.2108,-1.5965;2.2331,-1.0699,-.4336;-.6581,-1.1519,-.4394;-2.4381,.8561,-.8786;-2.885,-.398,-.513;-3.939,-.6135,-.3964;-1.9488,-1.4122,-.3047;-2.221,-2.4259,-.0392;-3.1522,1.6546,-1.0584;.0796,-1.8713,-.3461;1.6352,-2.1358,-.7395;3.6642,-1.0436,-1.2118;4.2678,-.1638,-.9405;4.2711,-1.9204,-.9513;3.5654,-1.0356,-2.306;2.4096,-1.0295,1.1996;1.4595,-1.0629,1.7546;3.0123,-1.8769,1.5525;2.9261,-.1144,1.5236; Gaussian 16 GINC-IRENE3403 ZOUBRITL Napht_Me-H2 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 0 156.93539999999996 AuxInfo=1/0/N:20,24,4,13,5,12,3,15,6,2,1,10,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:27nC3C3C3C3C3C3HHHB4NC3C3HC3HHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s11s13;s15;s12;s11;s10;s10;s20;s20;s20;s10;s24;s24;s24;/rC:-.1422,.0685,-.7821;1.2713,.181,-.8687;1.7037,1.4373,-1.2552;.8272,2.5195,-1.5197;-.5333,2.3829,-1.4048;-1.0608,1.1243,-1.027;2.7721,1.6089,-1.3554;1.2457,3.4775,-1.8136;-1.2079,3.2108,-1.5965;2.2331,-1.0699,-.4336;-.6581,-1.1519,-.4394;-2.4381,.8561,-.8786;-2.885,-.398,-.513;-3.939,-.6135,-.3964;-1.9488,-1.4122,-.3047;-2.221,-2.4259,-.0392;-3.1522,1.6546,-1.0584;.0796,-1.8713,-.3461;1.6352,-2.1358,-.7395;3.6642,-1.0436,-1.2118;4.2678,-.1638,-.9405;4.2711,-1.9204,-.9513;3.5654,-1.0356,-2.306;2.4096,-1.0295,1.1996;1.4595,-1.0629,1.7546;3.0123,-1.8769,1.5525;2.9261,-.1144,1.5236; Napht_Me-H2 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 R28 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 11 12 12 13 13 15 20 20 20 24 24 24 2 6 11 3 10 4 7 5 8 6 9 12 19 20 24 15 18 13 17 14 15 16 21 22 23 25 26 27 1.4206 1.4207 1.3686 1.3837 1.6368 1.4176 1.0867 1.3721 1.0859 1.4161 1.0851 1.4109 1.2599 1.6292 1.6432 1.3236 1.0346 1.3806 1.0862 1.0821 1.3959 1.0827 1.101 1.0978 1.0986 1.1008 1.0981 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|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 19 19 20 1 1 15 6 6 13 12 12 14 11 11 13 10 10 10 21 21 22 10 10 10 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 20 20 20 20 20 20 24 24 24 24 24 24 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 19 20 24 20 24 24 15 18 18 13 17 17 14 15 15 13 16 16 21 22 23 22 23 23 25 26 27 26 27 27 125.028 117.4487 117.5231 113.5718 120.5252 125.766 123.5065 118.4499 118.0421 121.4277 119.0535 119.5177 118.7012 121.7157 119.583 117.7487 118.152 124.0992 107.6447 112.1369 107.9717 108.3326 108.2492 112.3362 124.6393 111.9537 123.3279 121.0921 118.9924 119.9155 121.6505 118.8451 119.5004 119.7334 117.0183 123.2471 112.1351 111.061 113.3853 106.058 106.7918 106.9758 114.0537 111.0586 111.3339 106.7537 106.3872 106.844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 11 11 2 2 11 11 2 2 6 6 1 1 10 10 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 19 19 19 24 24 24 2 2 2 19 19 19 20 20 20 1 1 18 18 6 6 17 17 12 12 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 2 6 6 6 6 11 11 11 11 3 3 3 3 10 10 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 15 15 15 15 13 13 13 13 15 15 15 15 3 10 3 10 5 12 5 12 15 18 15 18 4 7 4 7 19 20 24 19 20 24 5 8 5 8 6 9 6 9 1 12 1 12 13 17 13 17 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 13 16 13 16 14 15 14 15 11 16 11 16 -1.4811 174.5033 178.3542 -5.6614 0.9155 -179.0377 -178.9197 1.127 179.2921 -3.8572 -0.8599 175.9908 0.9865 -179.4737 -174.7501 4.7898 34.2673 153.3272 -82.3893 -150.2697 -31.2098 93.0737 0.0417 179.6687 -179.5 0.1271 -0.6906 179.3875 179.6841 -0.2378 0.2332 -179.8166 -179.8432 0.107 -0.354 179.7413 179.696 -0.2088 64.8267 -176.7074 -56.2172 -176.5188 -58.0528 62.4374 -56.9943 61.4717 -178.0381 56.796 177.4681 -63.6027 -59.4672 61.2049 -179.8659 -179.0403 -58.3682 60.561 -0.2492 179.3714 -176.7529 2.8677 179.9887 -0.7397 -0.1074 179.1642 1.0577 -178.5381 -179.6547 0.7495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00186 0.00238 0.00280 0.01301 0.01430 0.01564 0.01705 0.01835 0.01988 0.02134 0.02254 0.02391 0.02528 0.02653 0.02691 0.02778 0.02897 0.03055 0.03397 0.03526 0.03843 0.04019 0.04117 0.04186 0.04863 0.09547 0.09721 0.10469 0.10603 0.11100 0.11270 0.11350 0.11540 0.12029 0.12358 0.12586 0.12656 0.13072 0.13473 0.14970 0.16189 0.17413 0.17835 0.19064 0.20037 0.20655 0.20705 0.20851 0.21811 0.23203 0.23513 0.29367 0.29906 0.32715 0.32839 0.33172 0.33354 0.33805 0.33924 0.36430 0.36598 0.36640 0.36812 0.37436 0.37550 0.37689 0.40678 0.41508 0.42177 0.46153 0.49536 0.51379 0.51569 0.54160 0.57410 Angle between quadratic step and forces= 70.11 degrees. 1 2 0.00081355 0.00000065 0.00000055 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.68459 2.68481 2.58627 2.61473 3.09317 2.67888 2.05356 2.59290 2.05207 2.67599 2.05052 2.66623 2.38085 3.07871 3.10523 2.50116 1.95511 2.60903 2.05260 2.04493 2.63781 2.04594 2.08052 2.07445 2.07608 2.08029 2.07518 2.07784 2.18215 2.04987 2.05116 1.98220 2.10356 2.19503 2.15559 2.06734 2.06022 2.11931 2.07788 2.08598 2.07173 2.12434 2.08712 2.05510 2.06214 2.16594 1.87875 1.95716 1.88446 1.89076 1.88930 1.96064 2.17537 1.95396 2.15248 2.11346 2.07681 2.09292 2.12320 2.07424 2.08568 2.08974 2.04236 2.15107 1.95713 1.93838 1.97895 1.85106 1.86387 1.86708 1.99061 1.93834 1.94314 1.86320 1.85681 1.86478 -0.02585 3.04566 3.11287 -0.09881 0.01598 -3.12480 -3.12274 0.01967 3.12924 -0.06732 -0.01501 3.07162 0.01722 -3.13241 -3.04996 0.08360 0.59808 2.67606 -1.43796 -2.62270 -0.54471 1.62444 0.00073 3.13581 -3.13287 0.00222 -0.01205 3.13090 3.13608 -0.00415 0.00407 -3.13839 -3.13886 0.00187 -0.00618 3.13708 3.13629 -0.00364 1.13144 -3.08413 -0.98117 -3.08083 -1.01321 1.08974 -0.99474 1.07288 -3.10735 0.99128 3.09740 -1.11008 -1.03790 1.06823 -3.13925 -3.12484 -1.01872 1.05699 -0.00435 3.13062 -3.08492 0.05005 3.14139 -0.01291 -0.00188 3.12701 0.01846 -3.11608 -3.13557 0.01308 -0.00007 0.00002 0.00001 0.00002 0.00003 -0.00006 0.00001 0.00002 -0.00000 -0.00005 -0.00000 -0.00003 -0.00003 -0.00005 0.00005 -0.00010 0.00005 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00004 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00006 -0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00001 0.00004 -0.00002 -0.00003 -0.00003 0.00004 -0.00001 0.00009 -0.00003 -0.00006 -0.00004 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 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1094343021. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.13D-14 1.19D-09 XBig12= 1.02D+02 5.17D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.13D-14 1.19D-09 XBig12= 7.39D+00 3.67D-01. 81 vectors produced by pass 2 Test12= 1.13D-14 1.19D-09 XBig12= 1.17D-01 5.53D-02. 81 vectors produced by pass 3 Test12= 1.13D-14 1.19D-09 XBig12= 9.72D-04 3.86D-03. 81 vectors produced by pass 4 Test12= 1.13D-14 1.19D-09 XBig12= 4.21D-06 2.22D-04. 81 vectors produced by pass 5 Test12= 1.13D-14 1.19D-09 XBig12= 1.52D-08 1.18D-05. 71 vectors produced by pass 6 Test12= 1.13D-14 1.19D-09 XBig12= 6.65D-11 6.39D-07. 12 vectors produced by pass 7 Test12= 1.13D-14 1.19D-09 XBig12= 2.56D-13 3.95D-08. 3 vectors produced by pass 8 Test12= 1.13D-14 1.19D-09 XBig12= 1.01D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 572 with 84 vectors. Isotropic polarizability for W= 0.000000 157.50 Bohr**3. 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-0.00038 -0.00113 0.00014 0.00359 -0.00343 0.00009 0.00543 -0.00110 -0.00081 0.00061 -0.00014 -0.00102 0.00553 -0.03423 -0.11076 -0.00843 0.04247 -0.00807 -0.00055 0.02834 -0.01368 -0.00132 0.00563 -0.03752 -0.13860 -0.00863 0.06759 -0.02468 0.00200 0.11921 -0.09637 0.00345 -0.00019 0.00007 0.00102 0.00212 -0.00044 0.00002 0.00014 0.00021 -0.00057 0.00103 -0.00001 0.00080 -0.00264 0.00116 0.00200 0.00002 0.00010 0.00022 -0.00017 0.00056 0.00008 0.00487 -0.00327 -0.00047 0.00555 -0.00083 -0.00013 0.00237 -0.00158 0.00050 -0.00754 0.06904 0.00935 0.08716 0.03762 0.00478 0.00752 -0.00346 0.00335 0.00057 0.00185 0.08294 0.01857 0.11552 0.07524 0.01068 -0.02266 0.03585 0.05390 0.06080 -0.00016 -0.00201 -0.00186 0.00035 -0.00031 -0.00003 0.00070 -0.00013 -0.00045 0.00034 0.00015 -0.00156 0.00165 -0.00170 -0.00161 -0.00016 -0.00024 0.00034 -0.00013 -0.00072 -0.00010 0.00476 -0.00361 -0.00026 0.00561 -0.00061 0.00086 0.00080 -0.00110 -0.00138 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 11 N 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 H 1S 2S 3PX 3PY 3PZ 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 H 1S 2S 3PX 3PY 3PZ 26 H 1S 2S 3PX 3PY 3PZ 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 N 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 H 1S|2S|3PX|3PY|3PZ|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ 1.99650 0.69063 0.79492 0.67551 0.58178 0.39355 0.14623 0.14182 0.35929 0.00467 0.00853 0.00863 0.01545 0.02004 1.99700 0.68651 0.73137 0.77776 0.51055 0.53890 0.12370 0.15648 0.33440 0.00375 0.00453 0.00580 0.01461 0.00563 1.99659 0.68062 0.74660 0.74274 0.55848 0.54295 0.27774 0.20956 0.41363 0.00324 0.00314 0.00533 0.01271 0.01124 1.99659 0.68218 0.76312 0.73405 0.55323 0.50160 0.17909 0.25565 0.40187 0.00269 0.00681 0.00341 0.01124 0.01128 1.99650 0.67662 0.76357 0.71971 0.58942 0.49407 0.21676 0.26537 0.42534 0.00303 0.00561 0.00361 0.00936 0.01272 1.99659 0.68245 0.75146 0.75074 0.58879 0.43706 0.07595 0.19821 0.39351 0.00409 0.00518 0.00691 0.01137 0.01346 0.53084 0.32771 0.00776 0.00193 0.00241 0.53217 0.31366 0.00272 0.00636 0.00282 0.52996 0.31569 0.00396 0.00536 0.00291 1.99657 0.49356 0.52693 0.49156 0.53299 0.23411 0.15759 0.13342 0.16427 0.01474 0.01012 0.00662 0.00639 0.01636 1.99720 0.77241 0.85518 0.85628 0.83091 0.85971 0.30535 0.41171 0.56249 0.00361 0.00723 0.00468 0.00898 0.01302 1.99656 0.69292 0.76315 0.75217 0.52091 0.48708 0.23592 0.22648 0.35947 0.00342 0.00517 0.00488 0.01009 0.01254 1.99654 0.67517 0.75230 0.73981 0.59453 0.52248 0.29045 0.16561 0.42057 0.00322 0.00343 0.00473 0.01018 0.01122 0.52700 0.28265 0.00754 0.00204 0.00268 1.99625 0.69547 0.71388 0.77499 0.55316 0.39331 0.10290 0.25269 0.34024 0.00381 0.01245 0.00375 0.01874 0.01386 0.52779 0.25244 0.00173 0.00731 0.00266 0.52859 0.28523 0.00444 0.00513 0.00228 0.47287 0.17359 0.01406 0.00905 0.00486 0.51887 0.72126 0.00128 0.00308 0.00119 1.99660 0.64434 0.72662 0.67054 0.68777 0.63749 0.41045 0.33331 0.34695 0.01023 0.00178 0.00119 0.00145 0.00963 0.52463 0.39879 0.00416 0.00498 0.00288 0.52405 0.38652 0.00404 0.00505 0.00285 0.52502 0.39431 0.00308 0.00241 0.00641 1.99661 0.64658 0.66709 0.67436 0.73529 0.62615 0.32317 0.33820 0.41345 0.00263 0.00704 0.00445 0.00397 0.00644 0.52631 0.41263 0.00540 0.00246 0.00411 0.52383 0.38314 0.00364 0.00483 0.00343 0.52395 0.39170 0.00330 0.00519 0.00341 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 27 C C C C C C H H H B N C C H C H H H H C H H H C H H H 0.162456 0.109023 -0.204549 -0.102792 -0.181690 0.084231 0.129355 0.142274 0.142107 0.214745 -0.488756 -0.070747 -0.190238 0.178087 0.124482 0.208062 0.174323 0.325569 -0.245675 -0.478335 0.064558 0.077487 0.068773 -0.445422 0.049095 0.081135 0.072445 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 11 12 13 15 20 24 C C C C C C B N C C C C C 0.162456 0.109023 -0.075194 0.039481 -0.039584 0.084231 -0.030930 -0.163187 0.103577 -0.012151 0.332544 -0.267517 -0.242747 0.00000 210.637 8.953 174.971 -6.759 -31.018 86.896 197.827 13.874 180.615 -8.590 -28.514 91.095 -7.3596 0.0003 0.0007 0.0009 6.9300 9.8374 44.3797 96.4530 155.8322 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.2906 96.4407 155.8277 173.3487 187.8914 206.3138 226.2464 238.5231 300.7927 348.1687 428.6603 442.6757 474.4076 479.7814 542.5439 567.2692 577.9060 644.5185 675.2726 750.7589 769.7033 780.2897 798.6420 818.3118 826.1623 845.5863 862.0657 914.7650 942.2961 953.5278 973.6588 1002.1144 1021.7763 1028.5057 1036.2515 1058.5547 1084.0424 1100.3277 1122.3089 1175.5256 1191.9302 1223.2166 1244.3373 1264.0815 1270.9342 1328.4318 1330.3841 1337.8070 1388.2786 1444.6177 1457.9416 1488.3338 1490.9002 1499.0034 1501.3746 1505.3228 1528.3784 1603.1279 1665.2900 1669.3579 1711.3933 2132.9081 3005.9034 3011.5618 3070.6004 3075.8815 3092.4857 3097.8904 3207.8798 3219.7863 3224.8704 3234.7319 3261.8360 3274.2017 3282.3232 2.8724 3.1939 3.0438 3.7763 3.5736 1.0878 1.1081 2.1912 3.3733 2.6912 3.3780 4.1401 3.2715 3.2410 6.4331 4.6862 3.4040 3.1928 4.8187 1.2333 2.0497 1.2187 2.2584 1.6370 4.3783 1.8209 3.4344 1.4484 1.5048 1.3782 1.9637 2.9852 1.3674 1.3538 1.2687 2.1996 2.4174 1.9980 1.7356 1.2835 1.3871 1.3369 1.3924 2.1321 1.6590 1.4641 1.5555 1.2909 2.6602 1.9493 8.4262 1.0756 1.9718 1.1177 1.0641 1.0579 2.4021 2.8982 5.6023 6.2100 5.7009 1.0758 1.0377 1.0391 1.0985 1.0965 1.0999 1.0997 1.0875 1.0904 1.0918 1.0980 1.0920 1.0993 1.0842 0.0033 0.0175 0.0435 0.0669 0.0743 0.0273 0.0334 0.0734 0.1798 0.1922 0.3657 0.4780 0.4338 0.4396 1.1157 0.8885 0.6698 0.7814 1.2946 0.4096 0.7155 0.4372 0.8487 0.6458 1.7607 0.7671 1.5038 0.7141 0.7872 0.7383 1.0968 1.7663 0.8411 0.8437 0.8026 1.4522 1.6738 1.4252 1.2880 1.0450 1.1611 1.1785 1.2703 2.0073 1.5788 1.5223 1.6221 1.3613 3.0207 2.3968 10.5527 1.4038 2.5823 1.4797 1.4133 1.4124 3.3060 4.3885 9.1537 10.1962 9.8378 2.8836 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AuxInfo=1/0/N:20,24,4,13,5,12,3,15,6,2,1,10,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:27nC3C3C3C3C3C3HHHB4NC3C3HC3HHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s11s13;s15;s12;s11;s10;s10;s20;s20;s20;s10;s24;s24;s24;/rC:-.1422,.0685,-.7821;1.2713,.181,-.8687;1.7037,1.4373,-1.2552;.8272,2.5195,-1.5197;-.5333,2.3829,-1.4048;-1.0608,1.1243,-1.027;2.7721,1.6089,-1.3554;1.2457,3.4775,-1.8136;-1.2079,3.2108,-1.5965;2.2331,-1.0699,-.4336;-.6581,-1.1519,-.4394;-2.4381,.8561,-.8786;-2.885,-.398,-.513;-3.939,-.6135,-.3964;-1.9488,-1.4122,-.3047;-2.221,-2.4259,-.0392;-3.1522,1.6546,-1.0584;.0796,-1.8713,-.3461;1.6352,-2.1358,-.7395;3.6642,-1.0436,-1.2118;4.2678,-.1638,-.9405;4.2711,-1.9204,-.9513;3.5654,-1.0356,-2.306;2.4096,-1.0295,1.1996;1.4595,-1.0629,1.7546;3.0123,-1.8769,1.5525;2.9261,-.1144,1.5236; Gaussian 16 GINC-IRENE3403 ZOUBRITL Napht_Me-H2 ES64L-G16RevC.01 25-Mar-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 0 156.93539999999996 AuxInfo=1/0/N:20,24,4,13,5,12,3,15,6,2,1,10,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:27nC3C3C3C3C3C3HHHB4NC3C3HC3HHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s11s13;s15;s12;s11;s10;s10;s20;s20;s20;s10;s24;s24;s24;/rC:-.1422,.0685,-.7821;1.2713,.181,-.8687;1.7037,1.4373,-1.2552;.8272,2.5195,-1.5197;-.5333,2.3829,-1.4048;-1.0608,1.1243,-1.027;2.7721,1.6089,-1.3554;1.2457,3.4775,-1.8136;-1.2079,3.2108,-1.5965;2.2331,-1.0699,-.4336;-.6581,-1.1519,-.4394;-2.4381,.8561,-.8786;-2.885,-.398,-.513;-3.939,-.6135,-.3964;-1.9488,-1.4122,-.3047;-2.221,-2.4259,-.0392;-3.1522,1.6546,-1.0584;.0796,-1.8713,-.3461;1.6352,-2.1358,-.7395;3.6642,-1.0436,-1.2118;4.2678,-.1638,-.9405;4.2711,-1.9204,-.9513;3.5654,-1.0356,-2.306;2.4096,-1.0295,1.1996;1.4595,-1.0629,1.7546;3.0123,-1.8769,1.5525;2.9261,-.1144,1.5236; NProcShared=64 Mem=60GB OldChk=Napht_Me-H2_DZ.chk Chk=Napht_Me-H2.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 Napht_Me-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Napht_Me-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 2 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00238 0.00282 0.01301 0.01430 0.01564 0.01705 0.01835 0.01987 0.02134 0.02255 0.02392 0.02528 0.02653 0.02691 0.02779 0.02897 0.03055 0.03396 0.03527 0.03840 0.04019 0.04116 0.04186 0.04863 0.09546 0.09718 0.10468 0.10600 0.11101 0.11270 0.11352 0.11540 0.12019 0.12348 0.12585 0.12654 0.13068 0.13469 0.14970 0.16191 0.17402 0.17837 0.19065 0.20035 0.20655 0.20695 0.20851 0.21810 0.23189 0.23520 0.29368 0.29899 0.32706 0.32840 0.33172 0.33353 0.33802 0.33916 0.36428 0.36585 0.36639 0.36807 0.37438 0.37556 0.37700 0.40646 0.41512 0.42175 0.46113 0.49530 0.51035 0.51455 0.54188 0.57093 -1.19988739e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.68122 2.67987 2.58351 2.61041 3.08942 2.67628 2.05137 2.58778 2.04989 2.67378 2.04825 2.66229 2.37592 3.07499 3.10407 2.49636 1.95023 2.60427 2.05053 2.04270 2.63337 2.04427 2.07910 2.07337 2.07523 2.07909 2.07418 2.07697 2.17956 2.05233 2.05129 1.98508 2.10260 2.19303 2.15412 2.06921 2.05983 2.11902 2.07780 2.08634 2.07226 2.12370 2.08723 2.05602 2.06258 2.16458 1.88012 1.95892 1.88308 1.89127 1.89010 1.95774 2.17411 1.96091 2.14683 2.11307 2.07686 2.09326 2.12375 2.07409 2.08528 2.09097 2.04150 2.15069 1.95622 1.93809 1.97687 1.85290 1.86591 1.86681 1.99295 1.93855 1.93854 1.86361 1.85749 1.86589 -0.02696 3.04325 3.11271 -0.10026 0.01708 -3.12352 -3.12259 0.01999 3.12784 -0.06803 -0.01553 3.07179 0.01749 -3.13219 -3.04838 0.08513 0.61785 2.69840 -1.41912 -2.60417 -0.52363 1.64204 0.00131 3.13595 -3.13224 0.00241 -0.01262 3.13006 3.13595 -0.00455 0.00384 -3.13881 -3.13882 0.00171 -0.00619 3.13706 3.13646 -0.00347 1.12927 -3.08476 -0.98382 -3.07992 -1.01077 1.09017 -0.99428 1.07488 -3.10737 0.98272 3.09120 -1.11776 -1.04775 1.06073 3.13496 -3.13408 -1.02560 1.04862 -0.00396 3.13067 -3.08569 0.04894 3.14112 -0.01303 -0.00215 3.12688 0.01842 -3.11576 -3.13546 0.01355 -0.00000 -0.00005 -0.00002 -0.00004 0.00000 -0.00003 -0.00002 -0.00007 -0.00002 -0.00002 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 -0.00006 0.00003 -0.00007 -0.00001 -0.00002 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00003 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00008 -0.00012 -0.00007 -0.00011 -0.00009 -0.00006 -0.00005 -0.00013 -0.00005 -0.00005 -0.00006 -0.00010 -0.00012 -0.00009 -0.00003 -0.00012 -0.00012 -0.00012 -0.00005 -0.00005 -0.00011 -0.00004 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00006 0.00006 0.00000 0.00007 -0.00002 -0.00005 -0.00004 0.00005 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00003 0.00004 -0.00003 0.00001 0.00002 -0.00007 -0.00003 0.00017 -0.00014 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 0.00005 0.00005 -0.00001 0.00006 0.00001 -0.00011 0.00001 0.00002 0.00003 -0.00003 -0.00006 -0.00000 -0.00004 0.00003 0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00004 0.00004 0.00049 0.00055 0.00046 0.00045 0.00052 0.00043 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00005 -0.00002 -0.00006 0.00002 0.00006 0.00001 0.00001 0.00005 -0.00000 -0.00021 -0.00015 -0.00019 -0.00024 -0.00018 -0.00022 -0.00023 -0.00017 -0.00021 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00007 0.00001 0.00002 -0.00000 0.00005 0.00002 0.00001 -0.00003 0.00001 0.00004 0.00002 0.00003 0.00016 0.00002 0.00004 0.00002 0.00016 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00005 -0.00000 0.00003 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00013 0.00006 -0.00020 -0.00005 0.00006 -0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00004 -0.00007 0.00003 0.00001 0.00005 -0.00006 -0.00002 0.00012 -0.00021 0.00009 0.00001 0.00002 0.00001 0.00018 -0.00007 0.00010 -0.00005 -0.00003 0.00003 0.00005 -0.00001 0.00022 -0.00008 0.00014 0.00004 -0.00001 -0.00014 -0.00019 -0.00039 -0.00056 -0.00036 -0.00019 -0.00037 -0.00016 -0.00005 -0.00003 0.00000 0.00002 -0.00000 0.00000 -0.00002 -0.00002 0.00005 0.00002 0.00004 0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00016 0.00015 0.00004 0.00009 0.00008 -0.00002 -0.00006 -0.00007 -0.00017 -0.00079 -0.00060 -0.00063 -0.00078 -0.00059 -0.00062 -0.00054 -0.00035 -0.00038 0.00009 0.00008 -0.00016 -0.00017 0.00001 0.00003 -0.00001 0.00001 -0.00006 -0.00005 -0.00004 -0.00003 -0.00001 -0.00011 -0.00005 -0.00011 -0.00004 -0.00004 -0.00005 -0.00015 -0.00004 -0.00002 -0.00004 -0.00007 0.00004 -0.00007 0.00001 -0.00010 0.00004 -0.00013 -0.00004 -0.00005 -0.00011 -0.00003 -0.00005 -0.00002 -0.00002 -0.00008 -0.00003 0.00001 -0.00009 0.00010 -0.00001 0.00007 -0.00002 -0.00004 -0.00002 0.00008 -0.00006 -0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00002 0.00018 0.00002 -0.00019 -0.00003 -0.00001 -0.00004 0.00018 -0.00012 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00005 -0.00004 -0.00002 0.00002 -0.00008 -0.00002 0.00005 0.00010 -0.00007 0.00004 0.00013 -0.00032 0.00010 0.00003 0.00004 -0.00002 0.00012 -0.00008 0.00006 -0.00002 0.00000 0.00003 0.00006 -0.00004 0.00020 -0.00010 0.00015 0.00005 -0.00000 -0.00010 -0.00015 0.00010 -0.00001 0.00011 0.00026 0.00015 0.00027 -0.00003 -0.00002 0.00002 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00004 0.00001 0.00004 0.00001 -0.00003 -0.00001 -0.00000 0.00002 0.00011 0.00013 -0.00002 0.00012 0.00014 -0.00001 -0.00005 -0.00002 -0.00017 -0.00100 -0.00075 -0.00082 -0.00102 -0.00077 -0.00084 -0.00077 -0.00051 -0.00059 0.00010 0.00008 -0.00018 -0.00020 0.00001 0.00003 -0.00002 0.00001 -0.00006 -0.00004 -0.00003 -0.00001 2.68120 2.67976 2.58346 2.61031 3.08938 2.67624 2.05133 2.58762 2.04985 2.67376 2.04821 2.66222 2.37596 3.07492 3.10408 2.49627 1.95027 2.60414 2.05049 2.04266 2.63325 2.04424 2.07905 2.07335 2.07521 2.07901 2.07415 2.07698 2.17947 2.05243 2.05128 1.98515 2.10258 2.19299 2.15410 2.06929 2.05977 2.11901 2.07778 2.08637 2.07229 2.12369 2.08721 2.05605 2.06260 2.16453 1.88014 1.95910 1.88311 1.89109 1.89008 1.95773 2.17407 1.96108 2.14671 2.11306 2.07685 2.09327 2.12378 2.07407 2.08527 2.09102 2.04147 2.15068 1.95624 1.93801 1.97685 1.85295 1.86601 1.86675 1.99299 1.93867 1.93821 1.86371 1.85752 1.86593 -0.02698 3.04337 3.11264 -0.10020 0.01705 -3.12352 -3.12256 0.02005 3.12780 -0.06783 -0.01563 3.07193 0.01754 -3.13219 -3.04848 0.08497 0.61795 2.69838 -1.41901 -2.60391 -0.52348 1.64231 0.00127 3.13593 -3.13222 0.00243 -0.01264 3.13005 3.13592 -0.00458 0.00388 -3.13880 -3.13878 0.00173 -0.00622 3.13705 3.13646 -0.00345 1.12937 -3.08463 -0.98384 -3.07981 -1.01063 1.09016 -0.99432 1.07486 -3.10754 0.98172 3.09045 -1.11858 -1.04877 1.05996 3.13411 -3.13485 -1.02612 1.04804 -0.00387 3.13075 -3.08587 0.04874 3.14113 -0.01300 -0.00217 3.12689 0.01836 -3.11580 -3.13549 0.01354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000015 0.001367 0.000241 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.999465e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 11 12 12 13 13 15 20 20 20 24 24 24 2 6 11 3 10 4 7 5 8 6 9 12 19 20 24 15 18 13 17 14 15 16 21 22 23 25 26 27 1.4188 1.4181 1.3671 1.3814 1.6349 1.4162 1.0855 1.3694 1.0848 1.4149 1.0839 1.4088 1.2573 1.6272 1.6426 1.321 1.032 1.3781 1.0851 1.081 1.3935 1.0818 1.1002 1.0972 1.0982 1.1002 1.0976 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 19 19 20 1 1 15 6 6 13 12 12 14 11 11 13 10 10 10 21 21 22 10 10 10 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 20 20 20 20 20 20 24 24 24 24 24 24 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 19 20 24 20 24 24 15 18 18 13 17 17 14 15 15 13 16 16 21 22 23 22 23 23 25 26 27 26 27 27 124.8796 117.59 117.5303 113.7367 120.47 125.6515 123.4219 118.5571 118.0194 121.4111 119.0492 119.5385 118.7318 121.6789 119.5893 117.8015 118.1771 124.0214 107.7229 112.2379 107.8927 108.362 108.295 112.1701 124.5674 112.3518 123.0042 121.07 118.9952 119.9348 121.6821 118.8363 119.4776 119.8036 116.9694 123.2257 112.083 111.0444 113.2662 106.1633 106.9089 106.9605 114.1877 111.0705 111.07 106.7769 106.4265 106.9076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 11 2 2 11 11 2 2 6 6 1 1 10 10 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 19 19 19 24 24 24 2 2 2 19 19 19 20 20 20 1 1 18 18 6 6 17 17 12 12 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 2 6 6 6 6 11 11 11 11 3 3 3 3 10 10 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 15 15 15 15 13 13 13 13 15 15 15 3 10 3 10 5 12 5 12 15 18 15 18 4 7 4 7 19 20 24 19 20 24 5 8 5 8 6 9 6 9 1 12 1 12 13 17 13 17 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 13 16 13 16 14 15 14 15 11 16 11 -1.5445 174.3655 178.3453 -5.7447 0.9785 -178.9648 -178.9114 1.1454 179.2122 -3.8976 -0.8898 176.0004 1.002 -179.4613 -174.6593 4.8774 35.4005 154.6068 -81.3096 -149.2082 -30.0019 94.0818 0.0748 179.6769 -179.4642 0.1379 -0.7231 179.3395 179.6767 -0.2607 0.2199 -179.8405 -179.8414 0.0983 -0.3547 179.7405 179.7059 -0.1989 64.7023 -176.744 -56.3689 -176.4666 -57.913 62.4621 -56.9678 61.5859 -178.039 56.3057 177.1128 -64.0428 -60.0317 60.7754 179.6198 -179.5697 -58.7626 60.0817 -0.2269 179.3742 -176.797 2.8042 179.9729 -0.7468 -0.1232 179.1571 1.0551 -178.5199 -179.6484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 5 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 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 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 27 27 27 1.00e+00 60 F 0.000000 1.420624 0.000000 2.346231 1.383656 0.000000 2.737040 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115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 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 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|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 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|5 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|6 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 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|11 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 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|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10449 0.88468 0.24863 0.20674 0.17431 0.76811 0.55794 0.48571 0.45052 0.39442 0.11045 0.10115 0.31530 0.66391 0.25349 0.37481 0.11777 0.00713 0.01432 0.01355 0.02597 0.03320 1.10462 0.88456 0.22517 0.24202 0.15299 0.76883 0.52355 0.54785 0.39145 0.47464 0.16198 0.24207 0.30805 -0.01801 0.03408 -0.15114 -0.08931 0.00581 0.00801 0.00953 0.02421 0.01149 1.10446 0.88466 0.23179 0.23300 0.16868 0.75864 0.52865 0.52267 0.42686 0.47340 0.26567 0.17978 0.34527 -0.28471 0.05308 -0.12087 0.00892 0.00477 0.00524 0.00902 0.02151 0.01846 1.10445 0.88466 0.24113 0.22758 0.16646 0.75959 0.53456 0.52041 0.42440 0.44743 0.16002 0.24794 0.34657 0.20143 0.00471 0.08276 0.02349 0.00390 0.01156 0.00558 0.01881 0.01936 1.10437 0.88471 0.24105 0.22213 0.17854 0.75215 0.53214 0.51182 0.45024 0.45141 0.19482 0.21761 0.35910 0.11239 0.00144 0.06056 0.04374 0.00453 0.00960 0.00585 0.01516 0.02215 1.10436 0.88480 0.23266 0.23248 0.17580 0.75814 0.53017 0.53303 0.45584 0.39858 0.14621 0.26791 0.35474 -0.39322 0.12959 -0.13356 -0.11228 0.00632 0.00922 0.01175 0.02085 0.02472 0.27272 0.48464 0.04340 -0.02712 0.01492 0.00425 0.00530 0.27210 0.49294 0.01770 -0.04955 0.00575 0.01245 0.00608 0.27119 0.49175 0.02905 -0.02883 0.00800 0.01074 0.00634 1.13188 0.85525 0.16725 0.15209 0.16997 0.58263 0.37957 0.35363 0.39181 0.20377 0.17362 0.13740 0.12609 0.23167 0.04332 0.05305 0.00919 0.03115 0.02275 0.01504 0.01456 0.03060 1.09529 0.89582 0.26910 0.26956 0.26477 0.85865 0.60989 0.61487 0.60791 0.65550 0.27072 0.35938 0.50873 -0.23281 -0.15451 -0.08789 -0.05546 0.00314 0.00593 0.00391 0.00911 0.01187 1.10453 0.88457 0.23776 0.23594 0.15589 0.76904 0.53864 0.52917 0.40050 0.45057 0.18709 0.19330 0.30605 -0.95407 -0.02479 -0.03438 0.04266 0.00509 0.00897 0.00802 0.01655 0.02185 1.10432 0.88471 0.23403 0.23219 0.17992 0.74857 0.52691 0.52348 0.45729 0.48083 0.28577 0.16256 0.36243 0.47632 0.15327 0.01312 0.00411 0.00463 0.00561 0.00805 0.01756 0.01868 0.27007 0.48518 -0.00176 -0.04378 0.01472 0.00452 0.00587 1.10450 0.88459 0.22350 0.24277 0.16615 0.76649 0.49690 0.54417 0.42383 0.44848 0.07149 0.20844 0.29658 -0.22156 -0.04312 0.13326 0.02621 0.00547 0.01967 0.00620 0.02848 0.02146 0.26989 0.48391 -0.00963 -0.05915 0.00394 0.01444 0.00563 0.27039 0.48808 0.00600 -0.06558 0.00913 0.01028 0.00490 0.24900 0.38247 0.03497 -0.01625 0.02317 0.01547 0.00858 0.25931 0.57033 0.34412 -0.04443 0.00252 0.00588 0.00265 1.10432 0.88494 0.22368 0.20551 0.21067 0.72940 0.52824 0.48512 0.49688 0.51528 0.38949 0.34858 0.35057 0.03693 -0.03268 0.01184 -0.00373 0.01394 0.00299 0.00182 0.00249 0.01328 0.27036 0.49254 0.10409 -0.00973 0.00823 0.00958 0.00586 0.27045 0.48819 0.08723 -0.01486 0.00823 0.00960 0.00581 0.27082 0.48838 0.09425 -0.00563 0.00632 0.00505 0.01209 1.10435 0.88492 0.20440 0.20688 0.22626 0.73207 0.48200 0.48805 0.53227 0.50160 0.33750 0.35202 0.38519 0.08499 0.00325 0.03182 -0.03886 0.00415 0.01005 0.00677 0.00543 0.00845 0.27124 0.49432 0.11410 -0.00639 0.01024 0.00520 0.00824 0.27044 0.48725 0.09089 0.00748 0.00719 0.00928 0.00704 0.27024 0.48816 0.08999 -0.01629 0.00656 0.00988 0.00690 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 27 C C C C C C H H H B N C C H C H H H H C H H H C H H H -1.306595 0.137552 0.161040 -0.436802 -0.375514 0.361890 0.201887 0.242534 0.211765 -0.276296 0.216537 0.917044 -0.884359 0.265180 0.146043 0.290974 0.276803 0.302609 -0.140380 -0.519552 0.119072 0.145355 0.128732 -0.553564 0.103049 0.120443 0.144552 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 42 43 44 45 46 47 48 49 50 51 O O O O O V V V V V -0.354109 -0.346291 -0.341912 -0.325779 -0.303317 -0.038528 0.015903 0.031144 0.042483 0.048719 1.160604 1.136442 1.355112 1.046088 1.190967 1.439490 1.336309 0.133044 0.123682 0.140790 5.048555248279D+02 -10.4393 2.0110 -0.6885 10.6535 -82.5865 -71.5276 -86.3427 11.5305 3.9025 -5.3259 -2.4342 8.6247 -6.1904 11.5305 3.9025 -5.3259 -199.6803 -7.1753 170.1506 -55.3084 17.8754 56.7281 -41.8947 1.1319 43.5112 -3.4484 -2263.8999 -945.2270 -662.1851 204.7447 107.6947 162.8264 115.0415 27.7360 181.2239 -506.2548 -517.3412 -270.3968 17.2356 17.8089 53.3345 0 -507.1538472 2.304E-9 2.046E-5 -1.8098001,6.4122431,-4.6024429,8.5726193,2.9014355,-3.9597008 C01 [X(C11H14B1N1)] -4.107151 0.7911983 -0.2708736 -0.000033471 -0.000002900 0.000010787 -0.000018868 0.000056232 -0.000003759 -0.000005023 -0.000026321 -0.000000480 -0.000048271 -0.000013581 0.000005240 0.000053287 -0.000001594 -0.000005053 0.000010369 -0.000025396 0.000000645 -0.000018488 0.000006466 0.000000180 -0.000005054 -0.000015542 0.000001038 0.000010575 -0.000011618 0.000000301 0.000017198 0.000047557 -0.000008803 -0.000062595 0.000027918 -0.000022307 0.000001644 -0.000041854 0.000013473 0.000038547 0.000015066 -0.000009043 0.000016626 0.000001470 -0.000001837 0.000022498 0.000050271 -0.000009135 0.000006020 0.000011796 -0.000001432 0.000009596 -0.000012220 0.000000099 0.000007138 -0.000033365 0.000020318 0.000014592 -0.000007397 -0.000000789 0.000007812 0.000005573 0.000006194 -0.000012140 -0.000012552 0.000002022 -0.000005788 0.000001773 -0.000003563 -0.000000817 -0.000009194 0.000006399 -0.000023950 -0.000033395 0.000028080 0.000019561 0.000008825 -0.000013860 -0.000003365 0.000006865 0.000001575 0.000002366 0.000007115 -0.000016291 156.93539999999996 AuxInfo=1/0/N:20,24,4,13,5,12,3,15,6,2,1,10,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:27nC3C3C3C3C3C3HHHB4NC3C3HC3HHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s11s13;s15;s12;s11;s10;s10;s20;s20;s20;s10;s24;s24;s24;/rC:-.1408,.0658,-.7839;1.2704,.1789,-.8777;1.7031,1.4314,-1.2678;.8269,2.5129,-1.5297;-.5303,2.3775,-1.4074;-1.0568,1.1211,-1.0252;2.7699,1.6023,-1.3733;1.2444,3.4689,-1.827;-1.2041,3.2052,-1.5965;2.2328,-1.0693,-.4435;-.6568,-1.1519,-.4372;-2.4319,.8571,-.8695;-2.8788,-.3931,-.5001;-3.9313,-.6064,-.3774;-1.9451,-1.4072,-.2957;-2.2182,-2.4191,-.0276;-3.1443,1.6563,-1.0466;.0732,-1.8756,-.3451;1.6461,-2.1342,-.7635;3.6723,-1.0295,-1.2011;4.2663,-.1487,-.9147;4.2794,-1.9053,-.94;3.5861,-1.0143,-2.2958;2.3916,-1.0392,1.1911;1.4372,-1.0725,1.7374;2.9892,-1.8891,1.5452;2.9071,-.1264,1.5213; Gaussian 16 GINC-IRENE3403 ZOUBRITL Napht_Me-H2 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 0 156.93539999999996 AuxInfo=1/0/N:20,24,4,13,5,12,3,15,6,2,1,10,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.4/rA:27nC3C3C3C3C3C3HHHB4NC3C3HC3HHHHCHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s5;s2;s1;s6;s12;s13;s11s13;s15;s12;s11;s10;s10;s20;s20;s20;s10;s24;s24;s24;/rC:-.1408,.0658,-.7839;1.2704,.1789,-.8777;1.7031,1.4314,-1.2678;.8269,2.5129,-1.5297;-.5303,2.3775,-1.4074;-1.0568,1.1211,-1.0252;2.7699,1.6023,-1.3733;1.2444,3.4689,-1.827;-1.2041,3.2052,-1.5965;2.2328,-1.0693,-.4435;-.6568,-1.1519,-.4372;-2.4319,.8571,-.8695;-2.8788,-.3931,-.5001;-3.9313,-.6064,-.3774;-1.9451,-1.4072,-.2957;-2.2182,-2.4191,-.0276;-3.1443,1.6563,-1.0466;.0732,-1.8756,-.3451;1.6461,-2.1342,-.7635;3.6723,-1.0295,-1.2011;4.2663,-.1487,-.9147;4.2794,-1.9053,-.94;3.5861,-1.0143,-2.2958;2.3916,-1.0392,1.1911;1.4372,-1.0725,1.7374;2.9892,-1.8891,1.5452;2.9071,-.1264,1.5213; Napht_Me-H2 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 R28 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 11 12 12 13 13 15 20 20 20 24 24 24 2 6 11 3 10 4 7 5 8 6 9 12 19 20 24 15 18 13 17 14 15 16 21 22 23 25 26 27 1.4188 1.4181 1.3671 1.3814 1.6349 1.4162 1.0855 1.3694 1.0848 1.4149 1.0839 1.4088 1.2573 1.6272 1.6426 1.321 1.032 1.3781 1.0851 1.081 1.3935 1.0818 1.1002 1.0972 1.0982 1.1002 1.0976 1.0991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 19 19 20 1 1 15 6 6 13 12 12 14 11 11 13 10 10 10 21 21 22 10 10 10 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 20 20 20 20 20 20 24 24 24 24 24 24 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 19 20 24 20 24 24 15 18 18 13 17 17 14 15 15 13 16 16 21 22 23 22 23 23 25 26 27 26 27 27 124.8796 117.59 117.5303 113.7367 120.47 125.6515 123.4219 118.5571 118.0194 121.4111 119.0492 119.5385 118.7318 121.6789 119.5893 117.8015 118.1771 124.0214 107.7229 112.2379 107.8927 108.362 108.295 112.1701 124.5674 112.3518 123.0042 121.07 118.9952 119.9348 121.6821 118.8363 119.4776 119.8036 116.9694 123.2257 112.083 111.0444 113.2662 106.1633 106.9089 106.9605 114.1877 111.0705 111.07 106.7769 106.4265 106.9076 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 11 11 2 2 11 11 2 2 6 6 1 1 10 10 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 19 19 19 24 24 24 2 2 2 19 19 19 20 20 20 1 1 18 18 6 6 17 17 12 12 14 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 2 2 2 2 6 6 6 6 11 11 11 11 3 3 3 3 10 10 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 15 15 15 15 13 13 13 13 15 15 15 15 3 10 3 10 5 12 5 12 15 18 15 18 4 7 4 7 19 20 24 19 20 24 5 8 5 8 6 9 6 9 1 12 1 12 13 17 13 17 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 13 16 13 16 14 15 14 15 11 16 11 16 -1.5445 174.3655 178.3453 -5.7447 0.9785 -178.9648 -178.9114 1.1454 179.2122 -3.8976 -0.8898 176.0004 1.002 -179.4613 -174.6593 4.8774 35.4005 154.6068 -81.3096 -149.2082 -30.0019 94.0818 0.0748 179.6769 -179.4642 0.1379 -0.7231 179.3395 179.6767 -0.2607 0.2199 -179.8405 -179.8414 0.0983 -0.3547 179.7405 179.7059 -0.1989 64.7023 -176.744 -56.3689 -176.4666 -57.913 62.4621 -56.9678 61.5859 -178.039 56.3057 177.1128 -64.0428 -60.0317 60.7754 179.6198 -179.5697 -58.7626 60.0817 -0.2269 179.3742 -176.797 2.8042 179.9729 -0.7468 -0.1232 179.1571 1.0551 -178.5199 -179.6484 0.7766 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00201 0.00235 0.00304 0.01276 0.01386 0.01524 0.01679 0.01812 0.01956 0.02101 0.02185 0.02351 0.02494 0.02594 0.02662 0.02749 0.02864 0.03006 0.03274 0.03435 0.03814 0.03959 0.04012 0.04089 0.04744 0.09442 0.09659 0.10119 0.10275 0.10991 0.11075 0.11185 0.11420 0.11900 0.12213 0.12443 0.12546 0.12948 0.13354 0.14731 0.16008 0.17296 0.17893 0.19127 0.19940 0.20434 0.20549 0.20749 0.21669 0.22902 0.23355 0.28810 0.29309 0.32149 0.32299 0.32563 0.32742 0.33289 0.33418 0.35911 0.36062 0.36088 0.36292 0.36888 0.37013 0.37633 0.39975 0.40903 0.41620 0.45503 0.48719 0.50462 0.50681 0.53392 0.56648 Angle between quadratic step and forces= 75.87 degrees. 1 2 0.00025707 0.00000009 0.00000008 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.68122 2.67987 2.58351 2.61041 3.08942 2.67628 2.05137 2.58778 2.04989 2.67378 2.04825 2.66229 2.37592 3.07499 3.10407 2.49636 1.95023 2.60427 2.05053 2.04270 2.63337 2.04427 2.07910 2.07337 2.07523 2.07909 2.07418 2.07697 2.17956 2.05233 2.05129 1.98508 2.10260 2.19303 2.15412 2.06921 2.05983 2.11902 2.07780 2.08634 2.07226 2.12370 2.08723 2.05602 2.06258 2.16458 1.88012 1.95892 1.88308 1.89127 1.89010 1.95774 2.17411 1.96091 2.14683 2.11307 2.07686 2.09326 2.12375 2.07409 2.08528 2.09097 2.04150 2.15069 1.95622 1.93809 1.97687 1.85290 1.86591 1.86681 1.99295 1.93855 1.93854 1.86361 1.85749 1.86589 -0.02696 3.04325 3.11271 -0.10026 0.01708 -3.12352 -3.12259 0.01999 3.12784 -0.06803 -0.01553 3.07179 0.01749 -3.13219 -3.04838 0.08513 0.61785 2.69840 -1.41912 -2.60417 -0.52363 1.64204 0.00131 3.13595 -3.13224 0.00241 -0.01262 3.13006 3.13595 -0.00455 0.00384 -3.13881 -3.13882 0.00171 -0.00619 3.13706 3.13646 -0.00347 1.12927 -3.08476 -0.98382 -3.07992 -1.01077 1.09017 -0.99428 1.07488 -3.10737 0.98272 3.09120 -1.11776 -1.04775 1.06073 3.13496 -3.13408 -1.02560 1.04862 -0.00396 3.13067 -3.08569 0.04894 3.14112 -0.01303 -0.00215 3.12688 0.01842 -3.11576 -3.13546 0.01355 -0.00000 -0.00005 -0.00002 -0.00004 0.00000 -0.00003 -0.00002 -0.00007 -0.00002 -0.00002 -0.00002 -0.00004 0.00000 -0.00001 -0.00001 -0.00006 0.00003 -0.00007 -0.00001 -0.00002 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00003 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00011 -0.00004 -0.00011 -0.00004 -0.00004 -0.00005 -0.00015 -0.00004 -0.00001 -0.00004 -0.00007 0.00003 -0.00007 0.00001 -0.00010 0.00004 -0.00013 -0.00004 -0.00004 -0.00011 -0.00003 -0.00005 -0.00002 -0.00002 -0.00008 -0.00003 0.00001 -0.00009 0.00010 -0.00001 0.00007 -0.00002 -0.00004 -0.00002 0.00008 -0.00005 -0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00001 0.00017 0.00003 -0.00018 -0.00002 -0.00001 -0.00004 0.00018 -0.00013 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00005 -0.00004 -0.00002 0.00002 -0.00007 -0.00002 0.00005 0.00009 -0.00007 0.00004 0.00013 -0.00033 0.00010 0.00002 0.00004 -0.00002 0.00014 -0.00008 0.00008 -0.00003 -0.00000 0.00003 0.00006 -0.00004 0.00021 -0.00010 0.00015 0.00005 -0.00000 -0.00011 -0.00016 0.00016 0.00005 0.00017 0.00034 0.00023 0.00035 -0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00004 0.00001 0.00004 0.00001 -0.00003 -0.00001 -0.00000 0.00002 0.00008 0.00011 -0.00004 0.00008 0.00012 -0.00004 -0.00007 -0.00004 -0.00019 -0.00103 -0.00077 -0.00084 -0.00105 -0.00079 -0.00086 -0.00080 -0.00054 -0.00062 0.00010 0.00008 -0.00018 -0.00020 0.00001 0.00003 -0.00002 0.00001 -0.00006 -0.00004 -0.00004 -0.00001 -0.00001 -0.00011 -0.00004 -0.00011 -0.00004 -0.00004 -0.00005 -0.00015 -0.00004 -0.00001 -0.00004 -0.00007 0.00003 -0.00007 0.00001 -0.00010 0.00004 -0.00013 -0.00004 -0.00004 -0.00011 -0.00003 -0.00005 -0.00002 -0.00002 -0.00008 -0.00003 0.00001 -0.00009 0.00010 -0.00001 0.00007 -0.00002 -0.00004 -0.00002 0.00008 -0.00005 -0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00001 0.00017 0.00003 -0.00018 -0.00002 -0.00001 -0.00004 0.00018 -0.00013 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00005 -0.00004 -0.00002 0.00002 -0.00007 -0.00002 0.00005 0.00009 -0.00007 0.00004 0.00013 -0.00033 0.00010 0.00002 0.00004 -0.00002 0.00014 -0.00008 0.00008 -0.00003 -0.00000 0.00003 0.00006 -0.00004 0.00021 -0.00010 0.00015 0.00005 -0.00000 -0.00011 -0.00016 0.00016 0.00005 0.00017 0.00034 0.00023 0.00035 -0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00004 0.00001 0.00004 0.00001 -0.00003 -0.00001 -0.00000 0.00002 0.00008 0.00011 -0.00004 0.00008 0.00012 -0.00004 -0.00007 -0.00004 -0.00019 -0.00103 -0.00077 -0.00084 -0.00105 -0.00079 -0.00086 -0.00080 -0.00054 -0.00062 0.00010 0.00008 -0.00018 -0.00020 0.00001 0.00003 -0.00002 0.00001 -0.00006 -0.00004 -0.00004 -0.00001 2.68121 2.67976 2.58346 2.61031 3.08937 2.67624 2.05133 2.58762 2.04985 2.67376 2.04821 2.66222 2.37596 3.07493 3.10408 2.49627 1.95027 2.60415 2.05049 2.04266 2.63325 2.04424 2.07905 2.07335 2.07521 2.07901 2.07415 2.07698 2.17947 2.05243 2.05128 1.98515 2.10258 2.19299 2.15410 2.06929 2.05977 2.11901 2.07778 2.08637 2.07229 2.12369 2.08721 2.05605 2.06260 2.16453 1.88013 1.95909 1.88311 1.89109 1.89008 1.95773 2.17407 1.96109 2.14670 2.11306 2.07685 2.09327 2.12378 2.07407 2.08527 2.09102 2.04147 2.15068 1.95623 1.93802 1.97685 1.85295 1.86601 1.86675 1.99299 1.93868 1.93821 1.86371 1.85752 1.86593 -0.02697 3.04339 3.11263 -0.10019 0.01705 -3.12353 -3.12256 0.02005 3.12780 -0.06782 -0.01563 3.07193 0.01754 -3.13219 -3.04849 0.08496 0.61802 2.69845 -1.41895 -2.60383 -0.52340 1.64238 0.00127 3.13593 -3.13223 0.00243 -0.01263 3.13005 3.13593 -0.00458 0.00388 -3.13880 -3.13878 0.00173 -0.00622 3.13705 3.13646 -0.00345 1.12935 -3.08465 -0.98386 -3.07984 -1.01066 1.09013 -0.99434 1.07484 -3.10756 0.98169 3.09043 -1.11860 -1.04880 1.05994 3.13410 -3.13489 -1.02614 1.04801 -0.00386 3.13075 -3.08587 0.04874 3.14113 -0.01300 -0.00217 3.12689 0.01835 -3.11580 -3.13549 0.01354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000015 0.001359 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.999196e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 11 11 12 12 13 13 15 20 20 20 24 24 24 2 6 11 3 10 4 7 5 8 6 9 12 19 20 24 15 18 13 17 14 15 16 21 22 23 25 26 27 1.4188 1.4181 1.3671 1.3814 1.6349 1.4162 1.0855 1.3694 1.0848 1.4149 1.0839 1.4088 1.2573 1.6272 1.6426 1.321 1.032 1.3781 1.0851 1.081 1.3935 1.0818 1.1002 1.0972 1.0982 1.1002 1.0976 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 19 19 20 1 1 15 6 6 13 12 12 14 11 11 13 10 10 10 21 21 22 10 10 10 25 25 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 15 15 15 20 20 20 20 20 20 24 24 24 24 24 24 6 11 11 3 10 10 4 7 7 5 8 8 6 9 9 5 12 12 19 20 24 20 24 24 15 18 18 13 17 17 14 15 15 13 16 16 21 22 23 22 23 23 25 26 27 26 27 27 124.8796 117.59 117.5303 113.7367 120.47 125.6515 123.4219 118.5571 118.0194 121.4111 119.0492 119.5385 118.7318 121.6789 119.5893 117.8015 118.1771 124.0214 107.7229 112.2379 107.8927 108.362 108.295 112.1701 124.5674 112.3518 123.0042 121.07 118.9952 119.9348 121.6821 118.8363 119.4776 119.8036 116.9694 123.2257 112.083 111.0444 113.2662 106.1633 106.9089 106.9605 114.1877 111.0705 111.07 106.7769 106.4265 106.9076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 11 11 2 2 11 11 2 2 6 6 1 1 10 10 1 1 1 3 3 3 2 2 7 7 3 3 8 8 4 4 9 9 1 1 5 5 2 2 2 19 19 19 24 24 24 2 2 2 19 19 19 20 20 20 1 1 18 18 6 6 17 17 12 12 14 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 2 2 2 2 6 6 6 6 11 11 11 11 3 3 3 3 10 10 10 10 10 10 4 4 4 4 5 5 5 5 6 6 6 6 12 12 12 12 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 15 15 15 15 13 13 13 13 15 15 15 3 10 3 10 5 12 5 12 15 18 15 18 4 7 4 7 19 20 24 19 20 24 5 8 5 8 6 9 6 9 1 12 1 12 13 17 13 17 21 22 23 21 22 23 21 22 23 25 26 27 25 26 27 25 26 27 13 16 13 16 14 15 14 15 11 16 11 -1.5445 174.3655 178.3453 -5.7447 0.9785 -178.9648 -178.9114 1.1454 179.2122 -3.8976 -0.8898 176.0004 1.002 -179.4613 -174.6593 4.8774 35.4005 154.6068 -81.3096 -149.2082 -30.0019 94.0818 0.0748 179.6769 -179.4642 0.1379 -0.7231 179.3395 179.6767 -0.2607 0.2199 -179.8405 -179.8414 0.0983 -0.3547 179.7405 179.7059 -0.1989 64.7023 -176.744 -56.3689 -176.4666 -57.913 62.4621 -56.9678 61.5859 -178.039 56.3057 177.1128 -64.0428 -60.0317 60.7754 179.6198 -179.5697 -58.7626 60.0817 -0.2269 179.3742 -176.797 2.8042 179.9729 -0.7468 -0.1232 179.1571 1.0551 -178.5199 -179.6484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.418840 0.000000 2.345033 1.381371 0.000000 2.735140 2.463530 1.416226 0.000000 2.425848 2.890822 2.429492 1.369393 0.000000 1.418126 2.515042 2.787877 2.395826 1.414901 0.000000 3.343747 2.126086 1.085540 2.151397 3.390133 3.872524 0.000000 3.819450 3.424282 2.162009 1.084755 2.125233 3.383883 2.452915 0.000000 3.412730 3.974673 3.421412 2.146856 1.083885 2.165932 4.290875 2.473494 0.000000 2.652982 1.634851 2.685792 3.998471 4.521516 3.994738 2.879303 4.846199 5.604697 0.000000 1.367134 2.383047 3.596138 4.101848 3.662538 2.381680 4.494866 5.186285 4.541744 2.890751 0.000000 2.425420 3.763909 4.193640 3.714477 2.493448 1.408822 5.278992 4.610160 2.747580 5.064789 2.715554 0.000000 2.790566 4.205349 4.991127 4.820444 3.743674 2.426518 6.054018 5.803121 4.117517 5.156384 2.348810 1.378123 0.000000 3.871019 5.284367 6.057394 5.805060 4.640296 3.415669 7.125754 6.745226 4.842746 6.181804 3.320191 2.152316 1.080952 0.000000 2.379814 3.632352 4.723588 4.957224 4.190737 2.777381 5.696479 6.024502 4.849261 4.194175 1.321019 2.386127 1.393517 2.143087 0.000000 3.325919 4.431944 5.633878 5.987720 5.268819 3.857063 6.546998 7.063671 5.926359 4.669700 2.052202 3.389401 2.182693 2.518474 1.081780 0.000000 3.408722 4.658353 4.857607 4.091167 2.735603 2.155051 5.923416 4.812009 2.542762 6.058484 3.800634 1.085094 2.137544 2.487408 3.374443 4.301676 0.000000 2.001806 2.436787 3.800565 4.607585 4.425138 3.274117 4.519436 5.668443 5.386243 2.307336 1.032017 3.744110 3.306913 4.200909 2.072522 2.376233 4.828893 0.000000 2.834373 2.346259 3.601605 4.780545 5.050497 4.239332 3.949254 5.717281 6.109589 1.257285 2.524842 5.058665 4.855454 5.795773 3.693840 3.944054 6.115236 1.648070 0.000000 3.989203 2.708160 3.152505 4.555444 5.414043 5.198161 2.787522 5.149874 6.470549 1.627216 4.397683 6.397734 6.619133 7.659810 5.702478 6.164923 7.328235 3.795078 2.348952 0.000000 4.414246 3.013972 3.031727 4.392153 5.443462 5.473576 2.348532 4.801102 6.452785 2.281317 5.046831 6.773427 7.161193 8.227893 6.367753 6.927433 7.628327 4.570390 3.290935 1.100212 0.000000 4.842267 3.660848 4.228283 5.637994 6.457061 6.135266 3.843134 6.235317 7.524388 2.265798 5.018543 7.257913 7.329307 8.331780 6.277530 6.581372 8.234472 4.248146 2.649057 1.097179 1.756798 0.000000 4.164430 2.966059 3.253370 4.543240 5.407267 5.266065 2.892071 5.079585 6.421791 2.294667 4.634150 6.461690 6.738310 7.769062 5.894853 6.388109 7.347834 4.109470 2.713981 1.098164 1.766140 1.764291 0.000000 3.396334 2.649713 3.553049 4.740033 5.192669 4.633690 3.700951 5.545075 6.222130 1.642603 3.457854 5.577516 5.572651 6.528909 4.599291 4.963806 6.551270 2.904254 2.361248 2.713528 2.956659 2.975779 3.685937 0.000000 3.184839 2.903926 3.920650 4.888867 5.065937 4.320260 4.313628 5.776371 6.032435 2.321534 3.019958 5.048737 4.908743 5.788827 3.960563 4.276728 6.015578 2.615835 2.725030 3.692270 3.986331 3.992484 4.570370 1.100207 0.000000 4.363866 3.619583 4.537908 5.788529 6.269643 5.660282 4.555849 6.566857 7.307909 2.280188 4.215017 6.539174 6.391703 7.296194 5.288536 5.465446 7.543629 3.475139 2.682203 2.957732 3.272784 2.800190 3.984356 1.097608 1.764182 0.000000 3.826330 2.920135 3.413968 4.538808 5.163539 4.873780 3.374314 5.186649 6.141815 2.281275 4.193851 5.931947 6.134575 7.113280 5.337234 5.824399 6.811085 3.817624 3.292718 2.968651 2.789649 3.332512 3.977429 1.099085 1.761347 1.764773 0.000000 1.2556721 0.6724549 0.4779750 1 -507.153847212 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.84D-14 1.19D-09 XBig12= 1.10D+02 5.30D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.84D-14 1.19D-09 XBig12= 9.91D+00 4.44D-01. 81 vectors produced by pass 2 Test12= 1.84D-14 1.19D-09 XBig12= 2.43D-01 7.58D-02. 81 vectors produced by pass 3 Test12= 1.84D-14 1.19D-09 XBig12= 2.34D-03 4.46D-03. 81 vectors produced by pass 4 Test12= 1.84D-14 1.19D-09 XBig12= 1.74D-05 3.98D-04. 81 vectors produced by pass 5 Test12= 1.84D-14 1.19D-09 XBig12= 1.20D-07 3.50D-05. 81 vectors produced by pass 6 Test12= 1.84D-14 1.19D-09 XBig12= 7.95D-10 2.81D-06. 34 vectors produced by pass 7 Test12= 1.84D-14 1.19D-09 XBig12= 4.61D-12 1.32D-07. 3 vectors produced by pass 8 Test12= 1.84D-14 1.19D-09 XBig12= 2.96D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 604 with 84 vectors. Isotropic polarizability for W= 0.000000 181.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 42 43 44 45 46 47 48 49 50 51 O O O O O V V V V V -0.354109 -0.346291 -0.341912 -0.325779 -0.303317 -0.038528 0.015903 0.031144 0.042483 0.048719 1.160604 1.136442 1.355112 1.046088 1.190967 1.439490 1.336309 0.133044 0.123682 0.140790 5.048555247525D+02 PT86489.400S 2021-03-25T17:19:51.000 -10.33350 -10.30611 -10.30474 -10.29360 -10.27561 -10.21149 -10.20573 -6.75227 -1.13771 -0.98292 -0.95471 -0.89039 -0.86107 -0.78870 -0.76851 -0.75929 -0.73812 -0.72168 -0.66320 -0.64882 -0.63767 -0.60448 -0.56933 -0.56370 -0.54794 -0.53299 -0.52249 -0.49817 -0.48160 -0.46680 -0.45409 -0.44946 -0.44469 -0.43434 -0.41791 -0.41533 -0.35411 -0.34629 -0.34191 -0.32578 -0.30332 -0.03853 0.01590 0.03114 0.04248 0.04872 0.05824 0.06162 0.06389 0.06924 0.07848 0.08315 0.08547 0.09149 0.10047 0.10680 0.10939 0.11441 0.12165 0.12342 0.12522 0.13284 0.13393 0.14537 0.14758 0.15120 0.15491 0.15951 0.16289 0.16418 0.16702 0.17860 0.17880 0.18436 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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 11 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 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 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 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 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|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 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|5 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|6 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 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|11 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 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|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10449 0.88468 0.24863 0.20674 0.17431 0.76811 0.55794 0.48571 0.45052 0.39442 0.11045 0.10115 0.31530 0.66391 0.25349 0.37481 0.11777 0.00713 0.01432 0.01355 0.02597 0.03320 1.10462 0.88456 0.22517 0.24202 0.15299 0.76883 0.52355 0.54785 0.39145 0.47464 0.16198 0.24207 0.30805 -0.01801 0.03408 -0.15114 -0.08931 0.00581 0.00801 0.00953 0.02421 0.01149 1.10446 0.88466 0.23179 0.23300 0.16868 0.75864 0.52865 0.52267 0.42686 0.47340 0.26567 0.17978 0.34527 -0.28471 0.05308 -0.12087 0.00892 0.00477 0.00524 0.00902 0.02151 0.01846 1.10445 0.88466 0.24113 0.22758 0.16646 0.75959 0.53456 0.52041 0.42440 0.44743 0.16002 0.24794 0.34657 0.20143 0.00471 0.08276 0.02349 0.00390 0.01156 0.00558 0.01881 0.01936 1.10437 0.88471 0.24105 0.22213 0.17854 0.75215 0.53214 0.51182 0.45024 0.45141 0.19482 0.21761 0.35910 0.11239 0.00144 0.06056 0.04374 0.00453 0.00960 0.00585 0.01516 0.02215 1.10436 0.88480 0.23266 0.23248 0.17580 0.75814 0.53017 0.53303 0.45584 0.39858 0.14621 0.26791 0.35474 -0.39322 0.12959 -0.13356 -0.11228 0.00632 0.00922 0.01175 0.02085 0.02472 0.27272 0.48464 0.04340 -0.02712 0.01492 0.00425 0.00530 0.27210 0.49294 0.01770 -0.04955 0.00575 0.01245 0.00608 0.27119 0.49175 0.02905 -0.02883 0.00800 0.01074 0.00634 1.13188 0.85525 0.16725 0.15209 0.16997 0.58263 0.37957 0.35363 0.39181 0.20377 0.17362 0.13740 0.12609 0.23167 0.04332 0.05305 0.00919 0.03115 0.02275 0.01504 0.01456 0.03060 1.09529 0.89582 0.26910 0.26956 0.26477 0.85865 0.60989 0.61487 0.60791 0.65550 0.27072 0.35938 0.50873 -0.23281 -0.15451 -0.08789 -0.05546 0.00314 0.00593 0.00391 0.00911 0.01187 1.10453 0.88457 0.23776 0.23594 0.15589 0.76904 0.53864 0.52917 0.40050 0.45057 0.18709 0.19330 0.30605 -0.95407 -0.02479 -0.03438 0.04266 0.00509 0.00897 0.00802 0.01655 0.02185 1.10432 0.88471 0.23403 0.23219 0.17992 0.74857 0.52691 0.52348 0.45729 0.48083 0.28577 0.16256 0.36243 0.47632 0.15327 0.01312 0.00411 0.00463 0.00561 0.00805 0.01756 0.01868 0.27007 0.48518 -0.00176 -0.04378 0.01472 0.00452 0.00587 1.10450 0.88459 0.22350 0.24277 0.16615 0.76649 0.49690 0.54417 0.42383 0.44848 0.07149 0.20844 0.29658 -0.22156 -0.04312 0.13326 0.02621 0.00547 0.01967 0.00620 0.02848 0.02146 0.26989 0.48391 -0.00963 -0.05915 0.00394 0.01444 0.00563 0.27039 0.48808 0.00600 -0.06558 0.00913 0.01028 0.00490 0.24900 0.38247 0.03497 -0.01625 0.02317 0.01547 0.00858 0.25931 0.57033 0.34412 -0.04443 0.00252 0.00588 0.00265 1.10432 0.88494 0.22368 0.20551 0.21067 0.72940 0.52824 0.48512 0.49688 0.51528 0.38949 0.34858 0.35057 0.03693 -0.03268 0.01184 -0.00373 0.01394 0.00299 0.00182 0.00249 0.01328 0.27036 0.49254 0.10409 -0.00973 0.00823 0.00958 0.00586 0.27045 0.48819 0.08723 -0.01486 0.00823 0.00960 0.00581 0.27082 0.48838 0.09425 -0.00563 0.00632 0.00505 0.01209 1.10435 0.88492 0.20440 0.20688 0.22626 0.73207 0.48200 0.48805 0.53227 0.50160 0.33750 0.35202 0.38519 0.08499 0.00325 0.03182 -0.03886 0.00415 0.01005 0.00677 0.00543 0.00845 0.27124 0.49432 0.11410 -0.00639 0.01024 0.00520 0.00824 0.27044 0.48725 0.09089 0.00748 0.00719 0.00928 0.00704 0.27024 0.48816 0.08999 -0.01629 0.00656 0.00988 0.00690 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 27 C C C C C C H H H B N C C H C H H H H C H H H C H H H -1.306595 0.137552 0.161040 -0.436802 -0.375514 0.361890 0.201887 0.242534 0.211765 -0.276296 0.216537 0.917044 -0.884359 0.265180 0.146043 0.290974 0.276803 0.302609 -0.140380 -0.519552 0.119072 0.145355 0.128732 -0.553564 0.103049 0.120443 0.144552 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 11 12 13 15 20 24 C C C C C C B N C C C C C -1.306595 0.137552 0.362927 -0.194268 -0.163748 0.361890 -0.416676 0.519147 1.193847 -0.619179 0.437016 -0.126393 -0.185520 -0.00000 230.193 9.939 194.173 -6.980 -27.619 121.086 209.413 14.698 193.847 -8.405 -24.046 120.588 -6.7265 -0.0003 -0.0003 0.0004 6.3575 10.2884 47.2446 95.1764 157.3967 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.1573 95.1577 157.3929 171.5389 185.7050 213.0273 226.2709 242.0201 299.3338 349.2997 424.4407 441.3991 470.1726 478.8697 542.5292 566.3989 575.0850 638.7499 675.3866 747.0238 764.5498 775.9477 787.7253 813.7732 824.3124 837.6706 857.5213 908.7906 934.4704 948.1608 968.5072 997.8969 1016.9939 1023.7360 1027.7209 1049.9239 1075.7122 1093.1198 1104.8533 1168.5031 1184.6284 1212.1266 1236.8602 1253.4484 1265.3127 1305.4708 1316.2294 1322.2291 1377.4771 1435.7279 1441.2672 1467.7916 1475.1141 1480.2680 1483.3127 1485.0628 1517.3586 1592.7058 1651.2570 1655.4476 1699.2982 2120.0822 2983.8439 2990.0196 3041.9072 3048.3408 3062.3775 3067.5120 3183.2089 3195.9814 3200.1265 3211.5066 3235.1436 3248.1130 3297.6226 2.8804 3.2475 3.0230 3.7419 3.4702 1.1479 1.0420 2.3045 3.3591 2.6929 3.3555 4.1363 3.2356 3.2953 6.4358 4.6994 3.3265 3.2397 4.8299 1.2857 1.9706 1.2150 2.6574 1.5805 4.6782 1.6270 3.4633 1.4330 1.4941 1.4149 1.8758 3.0467 1.3625 1.3520 1.2519 2.2612 2.4609 1.9940 1.7992 1.2986 1.4168 1.3646 1.4077 2.0589 1.6660 1.2715 1.2969 1.8738 2.5346 2.0561 6.1297 1.0545 1.1854 1.1186 1.6960 1.0575 2.3871 2.7806 5.4259 6.3324 5.5958 1.0755 1.0372 1.0385 1.0980 1.0963 1.0993 1.0990 1.0875 1.0905 1.0917 1.0978 1.0923 1.0992 1.0836 0.0038 0.0173 0.0441 0.0649 0.0705 0.0307 0.0314 0.0795 0.1773 0.1936 0.3562 0.4748 0.4214 0.4452 1.1161 0.8883 0.6482 0.7788 1.2981 0.4227 0.6787 0.4310 0.9715 0.6167 1.8729 0.6726 1.5005 0.6973 0.7687 0.7495 1.0367 1.7875 0.8303 0.8349 0.7790 1.4686 1.6778 1.4038 1.2940 1.0447 1.1715 1.1813 1.2688 1.9059 1.5715 1.2767 1.3238 1.9301 2.8336 2.4971 7.5021 1.3385 1.5198 1.4441 2.1985 1.3741 3.2381 4.1559 8.7166 10.2247 9.5202 2.8481 5.4407 5.4700 5.9859 6.0020 6.0744 6.0928 6.4925 6.5627 6.5872 6.6709 6.7356 6.8327 6.9423 0.8667 1.0454 9.6112 5.2832 3.8617 4.1407 0.2615 4.5503 2.6418 10.8864 9.1798 0.9409 0.9317 6.0296 2.7623 3.6906 6.3481 4.4317 1.7074 3.8158 0.8816 1.8317 24.6299 13.5008 4.5627 99.2060 2.4874 10.5118 1.2886 9.5345 5.5208 13.0792 3.1917 7.5506 10.4068 5.6931 6.7109 15.8485 56.0922 10.5468 27.4888 192.3679 14.9804 5.7804 1.2542 29.6787 30.7267 0.7590 16.0340 62.1824 164.9775 0.5315 6.7195 3.2103 18.9638 1.3170 18.9192 110.7811 4.6291 12.5544 99.2929 441.4467 84.5080 60.3772 87.8480 80.8018 59.3220 110.5702 4.5721 13.5251 4.0650 20.5446 0.8703 0.4996 644.9159 -0.02 -0.01 0.02 -0.01 -0.01 0.06 0.00 0.00 0.10 0.01 0.00 0.09 0.00 -0.00 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.14 0.02 0.01 0.12 0.01 -0.00 0.01 -0.00 0.00 0.07 -0.03 -0.01 0.00 -0.01 -0.01 -0.08 -0.03 -0.01 -0.10 -0.03 -0.02 -0.15 -0.03 -0.01 -0.06 -0.04 -0.01 -0.06 -0.01 -0.01 -0.11 -0.02 0.00 0.04 -0.06 -0.02 0.25 -0.10 -0.13 -0.14 -0.04 -0.11 -0.33 -0.09 -0.11 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