Gaussian 16 GINC-IRENE3302 ZOUBRITL MeQHBCN2_ESP ES64L-G16RevC.01 9-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(ReadFC,maxstep=1) wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,CHelpG) optcyc=300 scfcyc=300 geom=checkguess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.898 AuxInfo=1/0/N:8,1,12,14,3,7,13,15,6,5,4/E:(3,4)(7,8)/CRV:2.3,3.2,4.2,5.3,7.1,8.1,9.2,10.2/rA:15nC3HC3NN2N2BCHHHC2N1C2N1/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s7;s14;/rC:2.593,1.6286,1.1729;2.5978,2.1316,2.1266;3.1676,.4328,.752;1.9673,2.1087,.1046;2.1255,1.2713,-.9576;2.8336,.2805,-.5785;3.9959,-.5525,1.528;1.1985,3.3321,-.0494;1.6895,3.9789,-.7751;.196,3.0837,-.394;1.1454,3.8311,.9159;4.5504,-1.8376,.8885;4.9722,-2.804,.4247;4.3125,-.2882,3.0159;4.5297,-.0594,4.124; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBCN2_ESP.log nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBCN2/Reactant/MeQHBCN2_ chk=MeQHBCN2_ESP.chk # opt=(ReadFC,maxstep=1) wb97xd/genECP scrf=(solvent=toluene,pcm) nosy 1/6=300,8=1,10=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=1,18=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=1,18=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 MeQHBCN2_ESP Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBCN2_ESP.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00046 0.00851 0.01010 0.01075 0.01826 0.03570 0.04859 0.05412 0.05768 0.05944 0.05986 0.06133 0.06370 0.06469 0.09696 0.10347 0.12567 0.13229 0.13477 0.15446 0.17920 0.18753 0.20818 0.26415 0.26881 0.27557 0.30942 0.34766 0.34915 0.35466 0.36047 0.37304 0.37892 0.42148 0.45287 0.53944 0.61516 1.27510 1.27683 Linear search 1 2 0.00034903 0.00000012 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.03739 2.63041 2.50936 2.60816 2.84022 2.57353 2.74585 2.41042 2.90799 2.91775 2.05813 2.05755 2.05591 2.17677 2.17731 2.30027 2.14720 1.83571 1.86129 2.25820 2.16369 1.92889 2.26395 2.09034 1.88630 1.91259 2.13113 2.09254 2.05952 1.90931 1.90566 1.89440 1.91731 1.91860 1.91832 3.15630 3.10943 3.14215 3.14183 3.14041 0.00107 0.00034 -3.13901 -3.14082 0.00562 -0.00057 -3.13732 0.00002 3.13952 3.13908 -0.00167 0.00008 -3.14067 0.00061 3.13791 2.03705 -2.14742 -0.05643 -1.09932 0.99940 3.09039 -0.00037 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00004 -0.00002 -0.00001 -0.00007 -0.00003 -0.00011 0.00002 -0.00007 0.00000 0.00006 0.00009 0.00007 0.00002 0.00001 -0.00002 0.00006 0.00089 0.00089 0.00093 0.00080 0.00080 0.00084 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00004 -0.00002 -0.00001 -0.00007 -0.00003 -0.00011 0.00002 -0.00007 0.00000 0.00006 0.00009 0.00007 0.00002 0.00001 -0.00002 0.00006 0.00089 0.00089 0.00093 0.00080 0.00080 0.00084 0.00001 2.03739 2.63041 2.50936 2.60816 2.84023 2.57353 2.74584 2.41042 2.90799 2.91774 2.05813 2.05756 2.05591 2.17677 2.17730 2.30028 2.14719 1.83571 1.86129 2.25821 2.16368 1.92889 2.26394 2.09035 1.88630 1.91259 2.13112 2.09254 2.05952 1.90926 1.90569 1.89442 1.91732 1.91859 1.91833 3.15630 3.10943 3.14213 3.14183 3.14045 0.00105 0.00033 -3.13908 -3.14084 0.00551 -0.00055 -3.13739 0.00002 3.13958 3.13918 -0.00160 0.00011 -3.14066 0.00059 3.13797 2.03794 -2.14653 -0.05550 -1.09852 1.00020 3.09123 -0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001372 0.000349 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.544351e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 3 4 4 5 7 7 8 8 8 12 14 2 3 4 6 7 5 8 6 12 14 9 10 11 13 15 1.0781 1.392 1.3279 1.3802 1.503 1.3619 1.453 1.2755 1.5388 1.544 1.0891 1.0888 1.0879 1.1519 1.1522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 3 4 4 6 7 7 5 8 8 6 5 12 14 14 9 10 11 10 11 11 131.7958 123.0257 105.1785 106.6442 129.3852 123.9705 110.5172 129.7148 119.7675 108.0771 109.5831 122.1047 119.8936 118.0016 109.3956 109.1865 108.5409 109.8539 109.9278 109.9114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 A22 A23 7 7 7 12 14 12 13 15 13 6 2 6 -1 -1 -2 180.8425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.1573 180.0318 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 7 6 7 5 8 5 8 5 5 12 14 12 14 6 6 9 10 11 9 10 11 179.9325 0.0612 0.0194 -179.8519 -179.9555 0.322 -0.0328 -179.7552 0.0013 179.8814 179.8562 -0.0958 0.0048 -179.9471 0.0349 179.7889 116.7142 -123.0379 -3.2333 -62.9863 57.2616 177.0662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 7 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0.000000 1.078138 0.000000 1.391953 2.258385 0.000000 1.327895 2.118073 2.160727 0.000000 2.210337 3.236564 2.170722 1.361853 0.000000 2.223278 3.286276 1.380180 2.135341 1.275542 0.000000 2.617529 3.085023 1.502981 3.636384 3.605987 2.545985 0.000000 2.518012 2.851970 3.595225 1.453041 2.435338 3.502260 5.040169 0.000000 3.183528 3.557681 4.134205 2.085324 2.748458 3.876277 5.581825 1.089114 0.000000 3.212219 3.609497 4.143860 2.082480 2.706529 3.853487 5.599604 1.088810 1.782457 0.000000 2.648118 2.542319 3.957915 2.073712 3.320113 4.205988 5.264591 1.087939 1.782551 1.782123 0.000000 3.990911 4.593520 2.661844 4.781293 4.353645 3.096107 1.538845 6.232238 6.692080 6.695195 6.612832 0.000000 5.086135 5.735365 3.720250 5.767757 5.159777 3.885117 2.690672 7.219224 7.630404 7.625484 7.675322 1.151899 0.000000 3.166656 3.096288 2.637431 4.440852 4.796299 3.928149 1.544005 5.674485 6.281745 6.320105 5.604445 2.642541 3.671290 0.000000 3.912702 3.538751 3.669926 5.236642 5.777074 5.010602 2.695844 6.325843 6.955293 7.005225 6.073026 3.692062 4.627485 1.152180 0.000000 1.9603714 0.7148301 0.5255677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.898 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5973 8.0658 0.5199 9.2986 -90.5690 -53.2913 -80.5527 22.2628 -6.5222 3.1681 -15.7647 21.5130 -5.7483 22.2628 -6.5222 3.1681 -758.5483 25.1400 -261.5995 -228.2188 67.1033 -111.7172 -290.3551 -21.1941 -49.7068 5.9788 -5361.3999 -1147.2585 -1657.5188 571.7366 -1074.5519 405.5797 79.5045 -1204.2089 72.0659 -1206.6198 -1383.2691 -379.3154 29.1801 -242.3254 47.6235 0 -491.4614572 4.109E-9 3.894E-6 -11.7206496,15.9944066,-4.273757,16.551862,-4.8491167,2.355419 C01[X(C5H4B1N5)] -1.8087231 3.1733453 0.2045279 -0.000002296 -0.000002366 0.000002362 -0.000004209 -0.000002829 0.000002704 -0.000001085 0.000001949 -0.000001960 0.000001397 0.000003483 -0.000004423 0.000004440 0.000004470 -0.000000810 0.000003416 0.000004236 -0.000002457 0.000000063 -0.000003083 -0.000001918 -0.000000304 -0.000000448 0.000006274 0.000005401 0.000003698 0.000006796 0.000001747 0.000001918 0.000000764 -0.000000161 0.000002635 0.000006974 0.000000889 0.000000309 -0.000005646 0.000002160 0.000002389 -0.000007505 -0.000004459 -0.000006349 -0.000000860 -0.000007001 -0.000010010 -0.000000296 140.898 AuxInfo=1/0/N:8,1,12,14,3,7,13,15,6,5,4/E:(3,4)(7,8)/CRV:2.3,3.2,4.2,5.3,7.1,8.1,9.2,10.2/rA:15nC3HC3NN2N2BCHHHC2N1C2N1/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s7;s14;/rC:2.593,1.6286,1.1729;2.5978,2.1316,2.1266;3.1676,.4328,.752;1.9673,2.1087,.1046;2.1255,1.2713,-.9576;2.8336,.2805,-.5785;3.9959,-.5525,1.528;1.1985,3.3321,-.0494;1.6895,3.9789,-.7751;.196,3.0837,-.394;1.1454,3.8311,.9159;4.5504,-1.8376,.8885;4.9722,-2.804,.4247;4.3125,-.2882,3.0159;4.5297,-.0594,4.124; Gaussian 16 9-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo,savenbos) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.898 AuxInfo=1/0/N:8,1,12,14,3,7,13,15,6,5,4/E:(3,4)(7,8)/CRV:2.3,3.2,4.2,5.3,7.1,8.1,9.2,10.2/rA:15nC3HC3NN2N2BCHHHC2N1C2N1/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s7;s14;/rC:2.593,1.6286,1.1729;2.5978,2.1316,2.1266;3.1676,.4328,.752;1.9673,2.1087,.1046;2.1255,1.2713,-.9576;2.8336,.2805,-.5785;3.9959,-.5525,1.528;1.1985,3.3321,-.0494;1.6895,3.9789,-.7751;.196,3.0837,-.394;1.1454,3.8311,.9159;4.5504,-1.8376,.8885;4.9722,-2.804,.4247;4.3125,-.2882,3.0159;4.5297,-.0594,4.124; nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBCN2/Reactant/MeQHBCN2_ chk=MeQHBCN2_NBO.chk # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbital 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 MeQCNBF2_NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBCN2_NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 7 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0.000000 1.078138 0.000000 1.391953 2.258385 0.000000 1.327895 2.118073 2.160727 0.000000 2.210337 3.236564 2.170722 1.361853 0.000000 2.223278 3.286276 1.380180 2.135341 1.275542 0.000000 2.617529 3.085023 1.502981 3.636384 3.605987 2.545985 0.000000 2.518012 2.851970 3.595225 1.453041 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0.00755 0.00696 1.09599 0.89536 0.23735 0.21639 0.27546 0.94083 0.54769 0.51529 0.62334 0.81370 0.34250 0.18878 0.27999 -0.17327 0.01598 0.00537 0.07604 0.01071 0.00989 0.01964 0.01020 0.00909 1.09584 0.89545 0.21476 0.26604 0.26449 0.92086 0.50576 0.59820 0.60278 0.79532 0.32596 0.32306 0.29431 -0.00663 -0.02838 -0.03671 -0.03284 0.01293 0.00611 0.00946 0.01030 0.01079 1.13257 0.85400 0.10652 0.17256 0.18827 0.67107 0.25285 0.37021 0.40514 0.14929 0.01375 -0.07215 -0.10669 -0.01159 -0.00210 -0.02356 -0.08315 0.03139 0.01970 0.03086 0.01981 0.01794 1.10433 0.88494 0.21663 0.18876 0.23416 0.74075 0.52342 0.46951 0.55167 0.48360 0.28319 0.17470 0.33318 0.12176 0.00416 -0.00084 0.00672 0.01066 0.00592 0.01094 0.01351 0.01658 0.26992 0.47167 0.01491 -0.00650 0.00589 0.00709 0.00901 0.26984 0.47112 0.01743 -0.00518 0.01242 0.00360 0.00598 0.27022 0.48109 0.03729 -0.00164 0.00464 0.00615 0.01162 1.10468 0.88366 0.19303 0.25740 0.19384 0.79095 0.44377 0.47374 0.43269 0.51099 0.27683 0.13222 0.27725 0.08211 0.03770 0.02118 0.08577 0.00950 0.00401 0.01395 0.01092 0.01183 1.09604 0.89493 0.21457 0.28721 0.23073 0.94724 0.48269 0.59985 0.51308 0.93226 0.33987 0.31878 0.35823 -0.01207 -0.01576 -0.01134 -0.03068 0.00552 0.00324 0.00897 0.00896 0.00883 1.10470 0.88366 0.18105 0.17899 0.28312 0.79123 0.43520 0.42599 0.48696 0.51766 0.30437 0.31243 0.08014 0.02117 0.02176 0.03898 0.06792 0.01404 0.01551 0.01822 0.00173 0.00111 1.09603 0.89493 0.20470 0.21288 0.31550 0.94614 0.46797 0.48427 0.64481 0.93298 0.34611 0.36009 0.30899 0.01356 -0.00865 -0.01716 -0.01102 0.01226 0.01074 0.01071 0.00084 0.00085 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H C N N N B C H H H C N C N 0.062922 0.279625 -0.823315 0.199100 0.043675 -0.047842 0.863303 -0.378261 0.228023 0.224795 0.190622 -0.248029 -0.181124 -0.185936 -0.227559 0.00000 alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.447392 -0.444685 -0.417935 -0.390553 -0.383764 -0.072491 0.026849 0.032086 0.052670 0.053842 1.619550 1.611499 1.638278 2.177863 1.386903 1.263900 1.678487 0.150775 0.328534 1.292733 4.896967769839D+02 -4.5973 8.0658 0.5199 9.2986 -90.5690 -53.2913 -80.5527 22.2628 -6.5222 3.1681 -15.7647 21.5130 -5.7483 22.2628 -6.5222 3.1681 -758.5483 25.1400 -261.5995 -228.2188 67.1033 -111.7172 -290.3551 -21.1941 -49.7068 5.9788 -5361.3999 -1147.2585 -1657.5188 571.7366 -1074.5519 405.5797 79.5045 -1204.2089 72.0659 -1206.6198 -1383.2691 -379.3154 29.1801 -242.3254 47.6235 GINC-IRENE3302 ZOUBRITL 2021-03-09T00:00:00.000 0 MeQCNBF2_NBO 0 1 Version=ES64L-G16RevC.01 HF=-491.4614572 RMSD=4.131e-09 Dipole=-1.8087231,3.1733453,0.2045279 Quadrupole=-11.7206496,15.9944066,-4.273757,16.551862,-4.8491167,2.355419 PG=C01 [X(C5H4B1N5)] 0 2.5930035438 1.6286441672 1.1729440047 0 2.5977895862 2.1316216351 2.1265538893 0 3.167634908 0.432771716 0.751967114 0 1.9672632292 2.1087235301 0.1046377806 0 2.1254663878 1.271342992 -0.9576279067 0 2.8336483447 0.2805086556 -0.5785081471 0 3.9959367143 -0.5524536913 1.5279810663 0 1.1985049043 3.3320882005 -0.0493636473 0 1.689521794 3.9788643475 -0.7751412624 0 0.1959883238 3.0837341426 -0.3940213385 0 1.1454318998 3.8311411885 0.9159031496 0 4.5504113702 -1.837624692 0.8885000564 0 4.9721787177 -2.8040180279 0.4247467445 0 4.3125463794 -0.288229252 3.0158971643 0 4.5296988966 -0.059384912 4.1240463322 Gaussian 16 GINC-IRENE3490 ZOUBRITL MeQHBCN2 ES64L-G16RevC.01 8-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(CalcFC,maxstep=4) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 140.898 0 1 AuxInfo=1/0/N:8,1,12,14,3,7,13,15,6,5,4/E:(3,4)(7,8)/CRV:2.3,3.2,4.2,5.3,7.1,8.1,9.2,10.2/rA:15nC3HC3NN2N2BCHHHC2N1C2N1/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s7;s14;/rC:2.6311,1.6533,1.1619;2.7046,2.2012,2.0878;3.2203,.4656,.7372;1.9715,2.1111,.1038;2.1253,1.2701,-.9558;2.8611,.2966,-.5847;4.0168,-.5392,1.5217;1.1714,3.3154,-.0404;1.7023,4.0396,-.6573;.2272,3.0516,-.5136;.9821,3.7266,.9487;4.5109,-1.8562,.8975;4.8746,-2.8573,.4481;4.3316,-.281,3.011;4.5443,-.0598,4.1326; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBCN2_restart2.log nprocshared=64 mem=30GB chk=MeQHBCN2_restart2.chk # opt=(CalcFC,maxstep=4) freq wb97xd/genecp scrf=(solvent=toluene,pcm) 1/6=300,8=4,10=4,18=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=2,72=13,74=-58,140=1/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/6=300,8=4,10=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=2,16=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 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBCN2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 3 4 4 5 7 7 8 8 8 12 14 2 3 4 6 7 5 8 6 12 14 9 10 11 13 15 1.0784 1.3922 1.3282 1.3801 1.5032 1.3615 1.453 1.2755 1.539 1.5439 1.0894 1.0886 1.0878 1.156 1.1628 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 3 4 4 6 7 7 5 8 8 6 5 12 14 14 9 10 11 10 11 11 131.8024 122.8685 105.1389 106.6516 129.439 123.7747 110.5468 129.658 119.7948 108.071 109.5912 122.0362 119.9814 117.9645 109.8016 108.6603 108.5946 109.7354 110.3883 109.6283 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A21 A22 A23 A24 7 7 7 7 12 14 12 14 13 15 13 15 6 2 6 2 -1 -1 -2 -2 180.8226 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.2695 181.0535 179.5768 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 6 7 6 7 5 8 5 8 5 5 12 14 12 14 6 6 9 10 11 9 10 11 3 -174.8338 9.328 0.1239 -175.7143 175.3395 -4.4438 -0.1865 -179.9698 -0.0162 176.1175 175.5934 -2.8359 0.3916 -178.0377 0.1835 179.9912 107.844 -132.1292 -12.9398 -71.9221 48.1046 167.294 -0.0973 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00781 0.01022 0.01048 0.01770 0.03513 0.04806 0.05365 0.05715 0.05950 0.05962 0.06075 0.06353 0.06453 0.10202 0.10329 0.12526 0.13173 0.13485 0.15519 0.18011 0.18758 0.20804 0.26376 0.26914 0.27505 0.30917 0.34664 0.35055 0.35441 0.36050 0.37410 0.37813 0.42207 0.45346 0.53879 0.61400 1.23684 1.27930 -5.62933650e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.03739 2.63041 2.50936 2.60816 2.84022 2.57353 2.74585 2.41042 2.90799 2.91775 2.05813 2.05755 2.05591 2.17677 2.17731 2.30027 2.14720 1.83571 1.86129 2.25820 2.16369 1.92889 2.26395 2.09034 1.88630 1.91259 2.13113 2.09254 2.05952 1.90931 1.90566 1.89440 1.91731 1.91860 1.91832 3.15630 3.10943 3.14215 3.14183 3.14041 0.00107 0.00034 -3.13901 -3.14082 0.00562 -0.00057 -3.13732 0.00002 3.13952 3.13908 -0.00167 0.00008 -3.14067 0.00061 3.13791 2.03705 -2.14742 -0.05643 -1.09932 0.99940 3.09039 -0.00037 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00000 0.00003 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00004 0.00004 0.00001 0.00001 -0.00003 -0.00019 -0.00000 -0.00016 -0.00001 -0.00001 -0.00005 -0.00003 -0.00005 -0.00002 -0.00000 0.00014 0.00095 0.00093 0.00092 0.00078 0.00076 0.00075 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00005 0.00002 0.00000 -0.00001 -0.00004 0.00001 -0.00000 -0.00007 -0.00002 -0.00009 0.00001 0.00009 0.00002 0.00010 0.00001 0.00007 0.00016 0.00011 0.00008 0.00003 -0.00002 -0.00009 -0.00005 -0.00003 0.00001 0.00003 0.00005 0.00010 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00000 -0.00002 -0.00000 0.00003 -0.00003 -0.00001 -0.00008 -0.00002 -0.00010 0.00002 -0.00006 0.00000 0.00006 0.00010 0.00009 0.00003 0.00001 -0.00002 0.00005 0.00089 0.00089 0.00094 0.00081 0.00081 0.00085 0.00001 2.03739 2.63041 2.50936 2.60816 2.84023 2.57353 2.74584 2.41043 2.90799 2.91774 2.05813 2.05756 2.05591 2.17677 2.17731 2.30028 2.14719 1.83571 1.86129 2.25821 2.16368 1.92889 2.26394 2.09035 1.88630 1.91259 2.13112 2.09254 2.05952 1.90926 1.90570 1.89441 1.91732 1.91858 1.91833 3.15630 3.10943 3.14213 3.14183 3.14045 0.00104 0.00033 -3.13909 -3.14084 0.00552 -0.00055 -3.13738 0.00002 3.13959 3.13919 -0.00159 0.00011 -3.14066 0.00059 3.13796 2.03794 -2.14652 -0.05549 -1.09851 1.00021 3.09124 -0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001391 0.000354 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.581575e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 3 4 4 5 7 7 8 8 8 12 14 2 3 4 6 7 5 8 6 12 14 9 10 11 13 15 1.0781 1.392 1.3279 1.3802 1.503 1.3619 1.453 1.2755 1.5388 1.544 1.0891 1.0888 1.0879 1.1519 1.1522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 3 4 4 6 7 7 5 8 8 6 5 12 14 14 9 10 11 10 11 11 131.7958 123.0257 105.1785 106.6442 129.3852 123.9705 110.5172 129.7148 119.7675 108.0771 109.5831 122.1047 119.8936 118.0016 109.3956 109.1865 108.5409 109.8539 109.9278 109.9114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 A22 A23 7 7 7 12 14 12 13 15 13 6 2 6 -1 -1 -2 180.8425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.1573 180.0318 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 7 6 7 5 8 5 8 5 5 12 14 12 14 6 6 9 10 11 9 10 11 179.9325 0.0612 0.0194 -179.8519 -179.9555 0.322 -0.0328 -179.7552 0.0013 179.8814 179.8562 -0.0958 0.0048 -179.9471 0.0349 179.7889 116.7142 -123.0379 -3.2333 -62.9863 57.2616 177.0662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 7 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 7 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.898 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3.960896 2.074257 3.311871 4.200880 5.266383 1.087781 1.787676 1.778702 0.000000 3.990052 4.598099 2.661214 4.776842 4.347356 3.090788 1.538957 6.227172 6.713091 6.665456 6.604782 0.000000 5.088089 5.743383 3.723135 5.764690 5.154097 3.881669 2.694855 7.214887 7.671500 7.578816 7.664862 1.156040 0.000000 3.170519 3.108149 2.638668 4.443370 4.796739 3.927407 1.543912 5.677297 6.247875 6.354123 5.615410 2.642044 3.674355 0.000000 3.926837 3.560604 3.682097 5.250047 5.788919 5.021198 2.706382 6.338974 6.915509 7.064390 6.096203 3.700500 4.637920 1.162789 0.000000 1.9528479 0.7145848 0.5251699 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.898 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0.01790 -0.03003 0.08520 0.02865 -0.01397 -0.26034 0.09135 -0.02897 -0.04101 0.00090 0.00661 0.01761 -0.04684 -0.01639 -0.03688 0.10416 0.10356 -0.00483 -0.03876 -0.00651 0.01565 -0.00676 0.00019 -0.00670 0.21428 -0.18403 -0.51279 0.01099 0.00597 -0.00143 -0.00250 0.00474 0.05256 0.03714 0.00641 0.12039 -0.03439 -0.01941 -0.01342 -0.00024 -0.00133 0.00056 0.02561 0.02150 -0.01798 -0.23969 0.04884 0.00359 -0.00324 -0.00055 -0.01056 -0.00041 -0.01393 -0.01152 -0.01178 -0.02662 -0.05363 0.00479 0.00540 -0.00005 -0.00063 -0.00262 0.00053 -0.00008 0.00063 -0.00153 -0.00300 0.01198 0.00042 0.00023 0.00032 0.00501 -0.00090 0.00018 0.00062 0.00286 -0.00220 -0.01934 0.00473 -0.00033 -0.00202 0.00233 -0.00055 0.00020 -0.00062 -0.00750 0.00169 0.00596 -0.00085 0.00011 0.00048 0.00053 -0.00020 0.00042 0.00038 0.00228 -0.00089 -0.00175 0.00059 -0.00000 -0.00022 0.00152 -0.00018 -0.00019 0.00006 -0.00032 0.00007 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 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 8 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 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 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 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 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 1.10447 0.88455 0.18645 0.22531 0.22425 0.76871 0.45535 0.51470 0.49833 0.45678 0.24032 0.20568 0.18050 -0.18299 0.05628 0.07544 0.03751 0.01613 0.01495 0.02359 0.01519 0.00848 0.26680 0.47167 0.00683 -0.04824 0.00492 0.00718 0.01343 1.10439 0.88468 0.20522 0.22489 0.20935 0.75431 0.50570 0.52517 0.49715 0.47858 0.34559 0.25813 0.15324 0.20340 0.10196 0.11300 0.11958 0.02135 0.01616 0.01863 0.00732 0.00957 1.09541 0.89595 0.27600 0.26064 0.25120 0.87250 0.62751 0.60311 0.58382 0.61070 0.45491 0.36349 0.28626 -0.24707 -0.06422 -0.07232 -0.05951 0.01164 0.00973 0.01486 0.00762 0.00711 1.09599 0.89537 0.23912 0.21608 0.27395 0.94107 0.55084 0.51480 0.62054 0.81279 0.33902 0.19211 0.28115 -0.18032 0.01557 0.01238 0.07238 0.01073 0.00999 0.01932 0.01046 0.00909 1.09584 0.89545 0.21531 0.26617 0.26388 0.92088 0.50690 0.59840 0.60152 0.79481 0.32179 0.32601 0.29587 0.00180 -0.03331 -0.03051 -0.03102 0.01281 0.00617 0.00941 0.01029 0.01089 1.13257 0.85401 0.10067 0.17826 0.18837 0.67112 0.24292 0.38043 0.40508 0.14943 0.01566 -0.07454 -0.10486 -0.01114 -0.00248 -0.02508 -0.07987 0.03148 0.01892 0.03165 0.01987 0.01792 1.10433 0.88495 0.21459 0.19084 0.23419 0.74069 0.51910 0.47392 0.55185 0.48507 0.27675 0.18329 0.33180 0.11951 0.00711 -0.00282 0.00504 0.01054 0.00723 0.00982 0.01219 0.01781 0.27006 0.47251 0.01308 -0.00780 0.00608 0.00797 0.00793 0.26966 0.46980 0.02117 -0.00317 0.01152 0.00372 0.00676 0.27030 0.48025 0.03820 -0.00202 0.00504 0.00538 0.01197 1.10470 0.88367 0.18878 0.26123 0.19196 0.79180 0.44202 0.47664 0.43177 0.51265 0.28586 0.12159 0.27944 0.07585 0.03873 0.01811 0.08382 0.00908 0.00336 0.01471 0.01057 0.01231 1.09605 0.89493 0.20950 0.29212 0.22909 0.94806 0.47439 0.60830 0.51057 0.93173 0.34132 0.31776 0.35951 -0.01160 -0.01478 -0.01119 -0.03041 0.00532 0.00274 0.00930 0.00880 0.00905 1.10474 0.88370 0.17969 0.17700 0.28075 0.79326 0.43435 0.42328 0.49073 0.52372 0.30715 0.31515 0.07836 0.02252 0.02093 0.04250 0.06618 0.01411 0.01511 0.01829 0.00159 0.00102 1.09606 0.89495 0.20304 0.21253 0.31292 0.94821 0.46487 0.48390 0.64224 0.93166 0.34723 0.36340 0.30944 0.00981 -0.00769 -0.01753 -0.01061 0.01209 0.01052 0.01048 0.00076 0.00076 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H C N N N B C H H H C N C N -0.009995 0.277410 -0.757349 0.210661 0.047574 -0.059353 0.859631 -0.377783 0.230174 0.220526 0.190888 -0.238666 -0.180533 -0.194124 -0.219060 -0.00000 -4.4312 8.1712 0.4528 9.3064 -88.9179 -53.7860 -80.7757 22.3518 -6.5912 3.4506 -14.4247 20.7072 -6.2825 22.3518 -6.5912 3.4506 -746.8730 27.2779 -262.5946 -229.0569 65.5192 -111.8672 -291.1260 -20.9892 -50.1092 7.3425 -5279.1511 -1171.5562 -1661.5246 547.0354 -1079.5592 409.1939 82.8516 -1211.0436 73.4559 -1202.3942 -1384.6879 -382.8802 35.0988 -245.2052 47.5583 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1419485081. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 42 vectors produced by pass 0 Test12= 1.80D-14 2.08D-09 XBig12= 9.41D-02 7.78D-02. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.80D-14 2.08D-09 XBig12= 8.73D-03 3.08D-02. 42 vectors produced by pass 2 Test12= 1.80D-14 2.08D-09 XBig12= 3.03D-04 4.23D-03. 42 vectors produced by pass 3 Test12= 1.80D-14 2.08D-09 XBig12= 5.26D-06 4.12D-04. 42 vectors produced by pass 4 Test12= 1.80D-14 2.08D-09 XBig12= 9.14D-08 4.53D-05. 42 vectors produced by pass 5 Test12= 1.80D-14 2.08D-09 XBig12= 9.81D-10 3.21D-06. 42 vectors produced by pass 6 Test12= 1.80D-14 2.08D-09 XBig12= 7.85D-12 3.69D-07. 28 vectors produced by pass 7 Test12= 1.80D-14 2.08D-09 XBig12= 5.99D-14 3.42D-08. 2 vectors produced by pass 8 Test12= 1.80D-14 2.08D-09 XBig12= 4.33D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 324 with 42 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 87.080 -28.281 119.607 15.167 6.967 123.749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 6 1 6 7 7 7 5 6 1 1 1 6 7 6 7 0.003994672 0.002443565 -0.001707764 -0.002837159 -0.001706664 0.001234605 -0.001182204 -0.000647036 0.000368197 0.000197708 0.000182011 0.000057895 -0.000607658 -0.000434429 0.000243090 -0.000682898 -0.000446493 0.000211507 0.000372892 0.000199499 -0.000057807 -0.000289247 -0.000237926 -0.000410819 0.000155188 0.000163587 0.000310131 0.000061711 -0.000010690 -0.000079889 0.000424927 0.000279572 -0.000031063 0.003087822 -0.008492322 -0.003785774 -0.002851297 0.008655772 0.003755981 0.004573879 0.004635605 0.023769653 -0.004418336 -0.004584051 -0.023877944 0.023877944 0.005682013 8 -491.461457186 PT64226.300S Mon Mar 8 16:27:18 2021 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 12 13 14 15 C C N N N B C C N C N 0.267415 -0.757349 0.210661 0.047574 -0.059353 0.859631 0.263804 -0.238666 -0.180533 -0.194124 -0.219060 -0.00000 -10.38047 -10.35755 -10.33641 -10.33610 -10.32980 -6.94106 -1.24957 -1.06580 -1.03983 -1.03198 -0.94848 -0.86966 -0.78820 -0.74039 -0.72253 -0.65601 -0.62726 -0.62282 -0.57603 -0.55636 -0.53779 -0.53271 -0.48900 -0.48123 -0.48018 -0.46742 -0.45421 -0.44739 -0.44468 -0.41794 -0.39055 -0.38376 -0.07249 0.02685 0.03209 0.05267 0.05384 0.05970 0.06294 0.07471 0.07874 0.08239 0.08566 0.09470 0.09686 0.10045 0.10984 0.12484 0.12677 0.13303 0.14593 0.14631 0.15197 0.15542 0.16187 0.16540 0.17508 0.17602 0.18610 0.19002 0.19843 0.19974 0.20451 0.21413 0.23043 0.23287 0.23454 0.23572 0.23746 0.24134 0.24310 0.24498 0.26764 0.27607 0.28492 0.29141 0.29795 0.30822 0.30850 0.31465 0.31966 0.32251 0.32592 0.32700 0.33541 0.34904 0.36500 0.37425 0.37571 0.38118 0.39247 0.40046 0.41226 0.41743 0.43948 0.45301 0.46034 0.48456 0.49117 0.50288 0.52210 0.53560 0.54684 0.55144 0.57365 0.60904 0.61306 0.64374 0.64513 0.66618 0.68995 0.69322 0.69817 0.72301 0.73382 0.74312 0.76830 0.77512 0.78930 0.79917 0.82164 0.85514 0.86220 0.89120 0.89379 0.89551 0.90058 0.91040 0.91597 0.91875 0.94287 0.95103 0.96218 0.96953 0.97922 0.98380 1.00149 1.02848 1.03622 1.06746 1.07803 1.08342 1.09307 1.10374 1.11281 1.19887 1.20909 1.22925 1.27425 1.28330 1.33359 1.33424 1.34334 1.35417 1.35810 1.37490 1.38404 1.41565 1.46162 1.48430 1.49235 1.51212 1.52689 1.54807 1.57401 1.57874 1.60376 1.61543 1.65065 1.65244 1.68246 1.71217 1.75457 1.75959 1.76927 1.81651 1.82883 1.89344 1.95633 1.96966 1.97513 2.03384 2.04888 2.09019 2.10281 2.14217 2.14620 2.14855 2.15268 2.18134 2.18698 2.23155 2.25878 2.36295 2.37449 2.38883 2.44549 2.49450 2.53117 2.54406 2.55246 2.57389 2.58478 2.59405 2.63942 2.67768 2.70585 2.75293 2.75639 2.76359 2.76897 2.82361 2.83291 2.86872 2.88190 2.89035 2.94550 2.95468 2.97137 2.99053 3.00124 3.02665 3.03919 3.05221 3.07958 3.13715 3.17443 3.20186 3.23788 3.30344 3.46777 3.51053 3.56322 3.64343 3.71226 3.77990 3.78456 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0.11064 0.02163 0.01587 0.01880 0.00717 0.00951 1.09541 0.89595 0.27610 0.26052 0.25124 0.87236 0.62803 0.60270 0.58376 0.61159 0.46080 0.36197 0.28286 -0.24545 -0.05846 -0.07350 -0.05594 0.01156 0.00967 0.01521 0.00755 0.00696 1.09599 0.89536 0.23735 0.21639 0.27546 0.94083 0.54769 0.51529 0.62334 0.81370 0.34250 0.18878 0.27999 -0.17327 0.01598 0.00537 0.07604 0.01071 0.00989 0.01964 0.01021 0.00909 1.09584 0.89545 0.21476 0.26604 0.26449 0.92086 0.50576 0.59820 0.60278 0.79532 0.32596 0.32306 0.29431 -0.00663 -0.02838 -0.03671 -0.03284 0.01293 0.00611 0.00946 0.01030 0.01079 1.13257 0.85400 0.10652 0.17256 0.18827 0.67107 0.25285 0.37021 0.40514 0.14929 0.01375 -0.07215 -0.10669 -0.01159 -0.00210 -0.02356 -0.08315 0.03139 0.01970 0.03086 0.01981 0.01794 1.10433 0.88494 0.21663 0.18876 0.23416 0.74075 0.52342 0.46951 0.55167 0.48360 0.28319 0.17470 0.33318 0.12176 0.00416 -0.00084 0.00672 0.01066 0.00592 0.01094 0.01351 0.01658 0.26992 0.47167 0.01491 -0.00650 0.00589 0.00709 0.00901 0.26984 0.47112 0.01743 -0.00518 0.01242 0.00360 0.00598 0.27022 0.48109 0.03729 -0.00164 0.00464 0.00615 0.01162 1.10468 0.88366 0.19303 0.25740 0.19384 0.79095 0.44377 0.47374 0.43269 0.51099 0.27683 0.13222 0.27725 0.08211 0.03770 0.02118 0.08577 0.00950 0.00401 0.01395 0.01092 0.01183 1.09604 0.89493 0.21457 0.28721 0.23073 0.94724 0.48269 0.59985 0.51308 0.93226 0.33987 0.31878 0.35823 -0.01207 -0.01576 -0.01134 -0.03068 0.00552 0.00324 0.00897 0.00896 0.00883 1.10470 0.88366 0.18105 0.17899 0.28312 0.79123 0.43520 0.42599 0.48696 0.51766 0.30437 0.31243 0.08014 0.02117 0.02176 0.03898 0.06792 0.01404 0.01551 0.01822 0.00173 0.00111 1.09603 0.89493 0.20470 0.21288 0.31550 0.94614 0.46797 0.48427 0.64481 0.93298 0.34611 0.36009 0.30899 0.01356 -0.00865 -0.01716 -0.01102 0.01226 0.01074 0.01071 0.00084 0.00085 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H C N N N B C H H H C N C N 0.062922 0.279625 -0.823315 0.199100 0.043676 -0.047842 0.863303 -0.378261 0.228023 0.224795 0.190622 -0.248029 -0.181124 -0.185936 -0.227559 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.447392 -0.444685 -0.417935 -0.390553 -0.383764 -0.072491 0.026849 0.032086 0.052670 0.053842 1.619551 1.611498 1.638278 2.177863 1.386903 1.263900 1.678487 0.150775 0.328534 1.292733 4.896967763313D+02 -4.5973 8.0658 0.5199 9.2986 -90.5690 -53.2913 -80.5527 22.2628 -6.5222 3.1681 -15.7647 21.5130 -5.7484 22.2628 -6.5222 3.1681 -758.5483 25.1399 -261.5995 -228.2188 67.1032 -111.7172 -290.3552 -21.1941 -49.7068 5.9788 -5361.3997 -1147.2584 -1657.5189 571.7363 -1074.5521 405.5796 79.5044 -1204.2090 72.0659 -1206.6195 -1383.2692 -379.3154 29.1801 -242.3254 47.6235 0 -491.4614572 9.605E-9 3.893E-6 -11.7206489,15.994411,-4.2737621,16.5518562,-4.8491225,2.3554181 C01 [X(C5H4B1N5)] -1.8087229 3.173345 0.204527 -0.000002299 -0.000002347 0.000002376 -0.000004206 -0.000002828 0.000002706 -0.000001065 0.000001952 -0.000001942 0.000001432 0.000003461 -0.000004453 0.000004433 0.000004454 -0.000000799 0.000003351 0.000004246 -0.000002480 0.000000066 -0.000003071 -0.000001901 -0.000000298 -0.000000434 0.000006273 0.000005395 0.000003692 0.000006801 0.000001747 0.000001917 0.000000767 -0.000000159 0.000002636 0.000006973 0.000000895 0.000000294 -0.000005656 0.000002168 0.000002386 -0.000007507 -0.000004463 -0.000006356 -0.000000873 -0.000006998 -0.000010004 -0.000000285 140.898 AuxInfo=1/0/N:8,1,12,14,3,7,13,15,6,5,4/E:(3,4)(7,8)/CRV:2.3,3.2,4.2,5.3,7.1,8.1,9.2,10.2/rA:15nC3HC3NN2N2BCHHHC2N1C2N1/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s7;s14;/rC:2.593,1.6286,1.1729;2.5978,2.1316,2.1266;3.1676,.4328,.752;1.9673,2.1087,.1046;2.1255,1.2713,-.9576;2.8336,.2805,-.5785;3.9959,-.5525,1.528;1.1985,3.3321,-.0494;1.6895,3.9789,-.7751;.196,3.0837,-.394;1.1454,3.8311,.9159;4.5504,-1.8376,.8885;4.9722,-2.804,.4247;4.3125,-.2882,3.0159;4.5297,-.0594,4.124; Gaussian 16 GINC-IRENE3490 ZOUBRITL MeQHBCN2 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 0 140.898 AuxInfo=1/0/N:8,1,12,14,3,7,13,15,6,5,4/E:(3,4)(7,8)/CRV:2.3,3.2,4.2,5.3,7.1,8.1,9.2,10.2/rA:15nC3HC3NN2N2BCHHHC2N1C2N1/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s7;s14;/rC:2.593,1.6286,1.1729;2.5978,2.1316,2.1266;3.1676,.4328,.752;1.9673,2.1087,.1046;2.1255,1.2713,-.9576;2.8336,.2805,-.5785;3.9959,-.5525,1.528;1.1985,3.3321,-.0494;1.6895,3.9789,-.7751;.196,3.0837,-.394;1.1454,3.8311,.9159;4.5504,-1.8376,.8885;4.9722,-2.804,.4247;4.3125,-.2882,3.0159;4.5297,-.0594,4.124; MeQHBCN2 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 1 1 1 3 3 4 4 5 7 7 8 8 8 12 14 2 3 4 6 7 5 8 6 12 14 9 10 11 13 15 1.0781 1.392 1.3279 1.3802 1.503 1.3619 1.453 1.2755 1.5388 1.544 1.0891 1.0888 1.0879 1.1519 1.1522 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 3 4 4 6 7 7 5 8 8 6 5 12 14 14 9 10 11 10 11 11 131.7958 123.0257 105.1785 106.6442 129.3852 123.9705 110.5172 129.7148 119.7675 108.0771 109.5831 122.1047 119.8936 118.0016 109.3956 109.1865 108.5409 109.8539 109.9278 109.9114 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A21 A22 A23 A24 7 7 7 7 12 14 12 14 13 15 13 15 6 2 6 2 -1 -1 -2 -2 180.8425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.1573 180.0318 180.0138 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 6 7 6 7 5 8 5 8 5 5 12 14 12 14 6 6 9 10 11 9 10 11 3 179.9325 0.0612 0.0194 -179.8519 -179.9555 0.322 -0.0328 -179.7552 0.0013 179.8814 179.8562 -0.0958 0.0048 -179.9471 0.0349 179.7889 116.7142 -123.0379 -3.2333 -62.9863 57.2616 177.0662 -0.0213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00851 0.01010 0.01075 0.01826 0.03570 0.04859 0.05412 0.05768 0.05944 0.05986 0.06133 0.06370 0.06469 0.09696 0.10347 0.12567 0.13229 0.13477 0.15446 0.17920 0.18753 0.20818 0.26415 0.26881 0.27557 0.30942 0.34766 0.34915 0.35466 0.36047 0.37304 0.37892 0.42148 0.45287 0.53944 0.61516 1.27510 1.27683 Angle between quadratic step and forces= 82.06 degrees. 1 2 0.00034881 0.00000012 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2.03739 2.63041 2.50936 2.60816 2.84022 2.57353 2.74585 2.41042 2.90799 2.91775 2.05813 2.05755 2.05591 2.17677 2.17731 2.30027 2.14720 1.83571 1.86129 2.25820 2.16369 1.92889 2.26395 2.09034 1.88630 1.91259 2.13113 2.09254 2.05952 1.90931 1.90566 1.89440 1.91731 1.91860 1.91832 3.15630 3.10943 3.14215 3.14183 3.14041 0.00107 0.00034 -3.13901 -3.14082 0.00562 -0.00057 -3.13732 0.00002 3.13952 3.13908 -0.00167 0.00008 -3.14067 0.00061 3.13791 2.03705 -2.14742 -0.05643 -1.09932 0.99940 3.09039 -0.00037 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00004 -0.00002 -0.00001 -0.00007 -0.00003 -0.00011 0.00002 -0.00007 0.00000 0.00006 0.00009 0.00008 0.00003 0.00001 -0.00002 0.00006 0.00089 0.00089 0.00093 0.00080 0.00080 0.00084 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00003 0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00004 -0.00002 -0.00001 -0.00007 -0.00003 -0.00011 0.00002 -0.00007 0.00000 0.00006 0.00009 0.00008 0.00003 0.00001 -0.00002 0.00006 0.00089 0.00089 0.00093 0.00080 0.00080 0.00084 0.00001 2.03739 2.63041 2.50936 2.60816 2.84023 2.57353 2.74584 2.41042 2.90799 2.91774 2.05813 2.05756 2.05591 2.17677 2.17730 2.30028 2.14719 1.83571 1.86129 2.25821 2.16368 1.92889 2.26394 2.09035 1.88630 1.91259 2.13112 2.09254 2.05952 1.90926 1.90569 1.89442 1.91732 1.91859 1.91833 3.15630 3.10943 3.14213 3.14183 3.14045 0.00105 0.00033 -3.13908 -3.14084 0.00551 -0.00055 -3.13739 0.00002 3.13958 3.13918 -0.00160 0.00011 -3.14066 0.00059 3.13797 2.03794 -2.14653 -0.05550 -1.09852 1.00020 3.09123 -0.00036 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001371 0.000349 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.544076e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 3 4 4 5 7 7 8 8 8 12 14 2 3 4 6 7 5 8 6 12 14 9 10 11 13 15 1.0781 1.392 1.3279 1.3802 1.503 1.3619 1.453 1.2755 1.5388 1.544 1.0891 1.0888 1.0879 1.1519 1.1522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 3 4 4 6 7 7 5 8 8 6 5 12 14 14 9 10 11 10 11 11 131.7958 123.0257 105.1785 106.6442 129.3852 123.9705 110.5172 129.7148 119.7675 108.0771 109.5831 122.1047 119.8936 118.0016 109.3956 109.1865 108.5409 109.8539 109.9278 109.9114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 A22 A23 7 7 7 12 14 12 13 15 13 6 2 6 -1 -1 -2 180.8425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.1573 180.0318 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 7 6 7 5 8 5 8 5 5 12 14 12 14 6 6 9 10 11 9 10 11 179.9325 0.0612 0.0194 -179.8519 -179.9555 0.322 -0.0328 -179.7552 0.0013 179.8814 179.8562 -0.0958 0.0048 -179.9471 0.0349 179.7889 116.7142 -123.0379 -3.2333 -62.9863 57.2616 177.0662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.078138 0.000000 1.391953 2.258385 0.000000 1.327895 2.118073 2.160727 0.000000 2.210337 3.236564 2.170722 1.361853 0.000000 2.223278 3.286276 1.380180 2.135341 1.275542 0.000000 2.617529 3.085023 1.502981 3.636384 3.605987 2.545985 0.000000 2.518012 2.851970 3.595225 1.453041 2.435338 3.502260 5.040169 0.000000 3.183528 3.557681 4.134205 2.085324 2.748458 3.876277 5.581825 1.089114 0.000000 3.212219 3.609497 4.143860 2.082480 2.706529 3.853487 5.599604 1.088810 1.782457 0.000000 2.648118 2.542319 3.957915 2.073712 3.320113 4.205988 5.264591 1.087939 1.782551 1.782123 0.000000 3.990911 4.593520 2.661844 4.781293 4.353645 3.096107 1.538845 6.232238 6.692080 6.695195 6.612832 0.000000 5.086135 5.735365 3.720250 5.767757 5.159777 3.885117 2.690672 7.219224 7.630404 7.625484 7.675322 1.151899 0.000000 3.166656 3.096288 2.637431 4.440852 4.796299 3.928149 1.544005 5.674485 6.281745 6.320105 5.604445 2.642541 3.671290 0.000000 3.912702 3.538751 3.669926 5.236642 5.777074 5.010602 2.695844 6.325843 6.955293 7.005225 6.073026 3.692062 4.627485 1.152180 0.000000 1.9603714 0.7148301 0.5255677 1 -491.461457186 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 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. Keep R1 ints in memory in canonical form, NReq=1419485081. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.80D-14 2.08D-09 XBig12= 5.16D+01 3.21D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.80D-14 2.08D-09 XBig12= 9.36D+00 3.89D-01. 45 vectors produced by pass 2 Test12= 1.80D-14 2.08D-09 XBig12= 3.11D-01 1.39D-01. 45 vectors produced by pass 3 Test12= 1.80D-14 2.08D-09 XBig12= 5.54D-03 1.34D-02. 45 vectors produced by pass 4 Test12= 1.80D-14 2.08D-09 XBig12= 1.10D-04 1.98D-03. 45 vectors produced by pass 5 Test12= 1.80D-14 2.08D-09 XBig12= 1.07D-06 1.47D-04. 45 vectors produced by pass 6 Test12= 1.80D-14 2.08D-09 XBig12= 7.20D-09 9.58D-06. 27 vectors produced by pass 7 Test12= 1.80D-14 2.08D-09 XBig12= 4.32D-11 6.52D-07. 3 vectors produced by pass 8 Test12= 1.80D-14 2.08D-09 XBig12= 2.64D-13 4.90D-08. 3 vectors produced by pass 9 Test12= 1.80D-14 2.08D-09 XBig12= 1.71D-15 4.91D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 348 with 48 vectors. Isotropic polarizability for W= 0.000000 114.89 Bohr**3. 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3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 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 8 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 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 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 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 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|8 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|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 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 1.10447 0.88454 0.18517 0.22499 0.22599 0.76880 0.45345 0.51424 0.50031 0.45521 0.24758 0.20166 0.17665 -0.24935 0.03504 0.10022 0.02967 0.01692 0.01489 0.02357 0.01468 0.00839 0.26692 0.47192 0.00612 -0.05014 0.00486 0.00672 0.01398 1.10439 0.88468 0.20557 0.22443 0.20966 0.75404 0.50677 0.52424 0.49731 0.47917 0.34632 0.25953 0.15165 0.25191 0.07280 0.16723 0.11064 0.02163 0.01587 0.01880 0.00717 0.00951 1.09541 0.89595 0.27610 0.26052 0.25124 0.87236 0.62803 0.60270 0.58376 0.61159 0.46080 0.36197 0.28286 -0.24545 -0.05846 -0.07350 -0.05594 0.01156 0.00967 0.01521 0.00755 0.00696 1.09599 0.89536 0.23735 0.21639 0.27546 0.94083 0.54769 0.51529 0.62334 0.81370 0.34250 0.18878 0.27999 -0.17327 0.01598 0.00537 0.07604 0.01071 0.00989 0.01964 0.01020 0.00909 1.09584 0.89545 0.21476 0.26604 0.26449 0.92086 0.50576 0.59820 0.60278 0.79532 0.32596 0.32306 0.29431 -0.00663 -0.02838 -0.03671 -0.03284 0.01293 0.00611 0.00946 0.01030 0.01079 1.13257 0.85400 0.10652 0.17256 0.18827 0.67107 0.25285 0.37021 0.40514 0.14929 0.01375 -0.07215 -0.10669 -0.01159 -0.00210 -0.02356 -0.08315 0.03139 0.01970 0.03086 0.01981 0.01794 1.10433 0.88494 0.21663 0.18876 0.23416 0.74075 0.52342 0.46951 0.55167 0.48360 0.28319 0.17470 0.33318 0.12176 0.00416 -0.00084 0.00672 0.01066 0.00592 0.01094 0.01351 0.01658 0.26992 0.47167 0.01491 -0.00650 0.00589 0.00709 0.00901 0.26984 0.47112 0.01743 -0.00518 0.01242 0.00360 0.00598 0.27022 0.48109 0.03729 -0.00164 0.00464 0.00615 0.01162 1.10468 0.88366 0.19303 0.25740 0.19384 0.79095 0.44377 0.47374 0.43269 0.51099 0.27683 0.13222 0.27725 0.08211 0.03770 0.02118 0.08577 0.00950 0.00401 0.01395 0.01092 0.01183 1.09604 0.89493 0.21457 0.28721 0.23073 0.94724 0.48269 0.59985 0.51308 0.93226 0.33987 0.31878 0.35823 -0.01207 -0.01576 -0.01134 -0.03068 0.00552 0.00324 0.00897 0.00896 0.00883 1.10470 0.88366 0.18105 0.17899 0.28312 0.79123 0.43520 0.42599 0.48696 0.51766 0.30437 0.31243 0.08014 0.02117 0.02176 0.03898 0.06792 0.01404 0.01551 0.01822 0.00173 0.00111 1.09603 0.89493 0.20470 0.21288 0.31550 0.94614 0.46797 0.48427 0.64481 0.93298 0.34611 0.36009 0.30899 0.01356 -0.00865 -0.01716 -0.01102 0.01226 0.01074 0.01071 0.00084 0.00085 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H C N N N B C H H H C N C N 0.062922 0.279625 -0.823315 0.199100 0.043676 -0.047843 0.863303 -0.378261 0.228023 0.224795 0.190622 -0.248030 -0.181123 -0.185935 -0.227559 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 12 13 14 15 C C N N N B C C N C N 0.342547 -0.823315 0.199100 0.043676 -0.047843 0.863303 0.265179 -0.248030 -0.181123 -0.185935 -0.227559 -0.00000 92.859 -40.641 129.477 20.979 -3.177 122.339 87.272 -28.870 118.185 14.361 6.557 122.988 -13.9834 -8.6997 0.0004 0.0005 0.0007 8.8781 63.0440 71.5727 79.7205 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.9834 71.4241 79.7050 110.7512 113.5735 209.1746 255.8695 287.3449 337.4264 380.6586 415.7674 471.7525 526.9364 614.5763 673.2572 707.0672 742.2744 909.9220 920.0843 1014.6822 1081.6247 1088.3206 1096.0898 1156.8776 1202.3288 1271.8973 1322.6108 1449.2074 1462.6191 1481.6056 1499.4200 1559.7326 1579.0137 2359.5814 2365.1623 3085.7880 3176.3094 3190.9442 3290.4767 5.2045 1.3343 5.1593 12.7380 3.9874 5.1712 6.0647 6.2838 11.8576 5.1786 7.2120 7.5639 12.4597 6.9942 5.1168 4.6818 8.4926 1.4126 7.9705 4.0730 5.7916 4.5299 1.9789 1.3404 3.3507 2.3433 10.1393 5.7257 1.2871 1.0422 1.2950 3.9093 4.8456 12.7219 12.7029 1.0321 1.1070 1.1068 1.1025 0.0122 0.0040 0.0193 0.0921 0.0303 0.1333 0.2339 0.3057 0.7954 0.4421 0.7345 0.9918 2.0383 1.5565 1.3665 1.3791 2.7569 0.6891 3.9755 2.4707 3.9921 3.1612 1.4007 1.0569 2.8539 2.2335 10.4501 7.0850 1.6223 1.3479 1.7154 5.6034 7.1182 41.7324 41.8674 5.7903 6.5803 6.6398 7.0333 3.7879 2.6768 4.2083 8.2391 16.3677 15.4141 3.6349 1.9272 0.0715 2.9654 2.8226 4.4590 7.1960 4.0963 17.3599 8.1387 5.5860 16.1794 148.1097 3.0993 103.7878 98.4857 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