Gaussian 09 12-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP #WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymmPop=(Regular,Orbitals=20,NBO,SaveNBOs) 86.86720000000001 0 1 AuxInfo=1/0/N:1,2,15,4,7,6,5/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHHHC3H/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;/rC:1.6332,-.048,-.0923;-.3171,-1.4803,.6405;.315,-2.1691,1.1746;-1.6769,-1.478,.4825;.2211,-.3917,-.029;-1.9031,-.3516,-.2987;-2.8628,-2.4353,.9831;-3.649,-1.7612,1.641;-2.8205,-.0614,-.6003;2.1906,-.8796,-.5225;1.7612,.8335,-.718;2.0038,.1628,.9107;-2.3951,-3.3387,1.6564;-3.4385,-2.8802,-.0049;-.7696,.2831,-.5947;-.6669,1.1787,-1.1835; g09 Output=H_H-H2_NBO.log NProcShared=4 Mem=14GB Chk=H_H-H2_NBO_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,73=1,87=20/1,7 99/5=1,9=1/99 H_H-H2 NBO NBO (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 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 1 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 1 No pseudopotential on this center. 13 1 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. 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.86720000000001 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6D-1 6D+2 6D-2 16 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 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 H 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0.08352 -0.09970 0.05107 0.02886 0.00797 0.01501 0.01132 0.01567 0.02059 0.26945 0.48134 0.02490 -0.02963 0.00697 0.00984 0.00918 1.10476 0.88450 0.25003 0.19019 0.16726 0.78165 0.55896 0.46175 0.42319 0.50843 0.15315 0.16433 0.23636 0.27869 -0.15064 -0.02607 -0.01860 0.01150 0.01410 0.01633 0.02612 0.01367 1.09530 0.89605 0.25587 0.26683 0.27508 0.85689 0.59015 0.61091 0.62610 0.60645 0.30454 0.38470 0.46261 -0.21584 0.03133 -0.05762 -0.04224 0.00774 0.00853 0.00463 0.00958 0.01160 1.09526 0.89595 0.26025 0.26756 0.27690 0.85315 0.59436 0.61298 0.63164 0.62907 0.32238 0.38244 0.47746 -0.17987 0.08962 -0.03369 -0.00737 0.00531 0.00657 0.00407 0.00812 0.00963 1.13166 0.85538 0.16390 0.16994 0.17358 0.58560 0.36729 0.37499 0.38724 0.35399 0.17746 0.19654 0.22704 0.02833 0.00862 0.00562 0.00993 0.00764 0.01458 0.01293 0.00460 0.02052 0.25682 0.54305 0.28846 0.02418 0.00459 0.00352 0.00430 0.26545 0.38919 -0.10186 -0.01763 0.02002 0.00872 0.01088 0.27065 0.47478 0.02276 -0.00797 0.00569 0.00969 0.00650 0.27091 0.48208 0.04535 0.01917 0.00341 0.01092 0.00804 0.27066 0.47476 0.01969 -0.00967 0.00420 0.00538 0.01227 0.25872 0.55000 0.29410 -0.00266 0.00276 0.00560 0.00442 0.25680 0.54293 0.28725 0.02324 0.00366 0.00342 0.00534 1.10437 0.88481 0.21173 0.22405 0.20513 0.75998 0.47691 0.50807 0.48953 0.41570 0.07571 0.18222 0.25110 0.06578 -0.00746 0.06039 0.03646 0.01069 0.02707 0.01232 0.02284 0.02953 0.26738 0.48066 0.01048 -0.04114 0.00298 0.01362 0.00953 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C N N B H H H H H H H C H -0.384329 -0.200679 0.227952 -0.049659 0.010799 -0.201778 -0.277359 -0.124924 0.425224 0.217900 0.160131 0.222704 -0.112935 -0.122626 -0.046916 0.256497 0.00000 alpha 22 23 24 25 26 27 28 29 30 31 O O O O O V V V V V -0.412471 -0.384199 -0.369569 -0.339744 -0.306108 0.030750 0.035590 0.045492 0.057321 0.071940 1.611653 1.214613 0.964948 0.721316 1.021593 0.145722 1.294870 0.152787 0.162210 0.509183 2.908623669851D+02 8.2209 8.1370 -4.4924 12.4087 -61.6034 -63.9713 -48.7353 -25.4022 12.8684 4.9531 -3.5000 -5.8680 9.3680 -25.4022 12.8684 4.9531 207.6909 196.3605 -42.0034 110.0865 119.4270 -48.7730 59.4777 58.8891 -31.0159 -22.2626 -1226.1446 -819.0519 -201.1237 -521.2930 210.9852 -466.2022 164.2107 122.2501 132.0802 -463.4407 -238.4172 -165.3123 104.1871 90.7251 -132.2296 GINC-INSTRUMENT5 MEDEA 2021-05-12T00:00:00.000 0 H_H-H2 NBO NBO 0 1 Version=AM64L-G09RevD.01 HF=-292.1531587 RMSD=1.472e-09 Dipole=3.2343356,3.2013479,-1.7674587 Quadrupole=-2.6021923,-4.3627134,6.9649057,-18.8858875,9.5673618,3.682477 PG=C01 [X(C4H9B1N2)] 0 1.633169 -0.048019 -0.092255 0 -0.317137 -1.480254 0.640481 0 0.314972 -2.169074 1.174573 0 -1.676897 -1.477994 0.482486 0 0.221096 -0.391697 -0.028986 0 -1.903056 -0.351556 -0.298741 0 -2.862813 -2.43531 0.983097 0 -3.649018 -1.761177 1.640955 0 -2.820483 -0.061369 -0.600258 0 2.190564 -0.879614 -0.52246 0 1.761155 0.833494 -0.71804 0 2.003798 0.162797 0.910662 0 -2.395139 -3.338718 1.656425 0 -3.438455 -2.880157 -0.004864 0 -0.769595 0.283093 -0.594708 0 -0.666855 1.178704 -1.183469 Gaussian 09 GINC-INSTRUMENT5 MEDEA H_H-H2 NBO ESP AM64L-G09RevD.01 12-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=4,ModRedundant) Pop=(Regular,Orbitals=20,CHelpG) 86.86720000000001 0 1 AuxInfo=1/0/N:1,2,15,4,7,6,5/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHHHC3H/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;/rC:1.6332,-.048,-.0923;-.3171,-1.4803,.6405;.315,-2.1691,1.1746;-1.6769,-1.478,.4825;.2211,-.3917,-.029;-1.9031,-.3516,-.2987;-2.8628,-2.4353,.9831;-3.649,-1.7612,1.641;-2.8205,-.0614,-.6003;2.1906,-.8796,-.5225;1.7612,.8335,-.718;2.0038,.1628,.9107;-2.3951,-3.3387,1.6564;-3.4385,-2.8802,-.0049;-.7696,.2831,-.5947;-.6669,1.1787,-1.1835; NProcShared=4 Mem=14GB Chk=H_H-H2_NBO_ESP.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,14=-1,18=120,19=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 6/15=8,20=3,28=1,87=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,14=-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=2,16=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=4,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,87=20/1,2 99/9=1/99 H_H-H2 NBO ESP The following ModRedundant input section has been read: X * F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 1.4547 1.0896 1.0886 1.0898 1.0767 1.3689 1.3867 1.3894 1.6042 1.3255 1.0084 1.3323 1.2269 1.2199 1.2269 1.0767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 109.4767 109.2957 109.6217 109.3234 109.6944 109.4142 129.9009 120.919 109.18 103.1751 134.2118 122.6129 125.6794 125.9232 108.3968 123.3365 111.8778 124.7856 108.2489 109.3148 108.1753 110.8917 109.2886 110.843 107.3703 125.8407 126.789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 16 58.1236 -122.1922 177.8392 -2.4767 -62.2462 117.4379 -179.9737 -0.1687 -0.058 179.7471 -0.2818 179.9878 179.7935 0.0631 179.9219 0.0351 0.0877 -179.7991 121.6479 0.7542 -120.0359 -58.5774 -179.4711 59.7388 -179.769 0.2297 -0.0394 179.9593 0.0025 -179.9963 -179.8824 0.1189 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 4.00e-02 1.00e-07 1.00e-06 100 100 Berny optimization. local minimum Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00072 0.00091 0.01143 0.01595 0.01781 0.02184 0.02605 0.04447 0.04860 0.07062 0.07404 0.07621 0.07897 0.15559 0.15934 0.15990 0.15999 0.16000 0.16001 0.16015 0.16099 0.18364 0.22742 0.22795 0.23130 0.23349 0.23576 0.23814 0.24908 0.25048 0.34843 0.34952 0.34984 0.36397 0.36517 0.37656 0.42502 0.45728 0.46254 0.48633 0.56674 0.58353 -2.80159777e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.74880 2.05952 2.05704 2.05913 2.03474 2.58684 2.62026 2.62546 3.03208 2.50506 1.90558 2.51791 2.31883 2.30582 2.31890 2.03483 1.91212 1.90757 1.91217 1.90982 1.91434 1.90777 2.26738 2.11016 1.90564 1.80073 2.34215 2.14031 2.19333 2.19788 1.89191 2.15284 1.95272 2.17763 1.88841 1.90712 1.88815 1.93505 1.90872 1.93519 1.87378 2.19629 2.21312 1.08042 -2.04791 -3.11033 0.04452 -1.02038 2.13447 3.13934 0.00050 0.00071 -3.13812 0.01316 -3.13975 -3.13108 -0.00080 -3.14157 -0.00041 -0.00232 3.13884 2.07274 -0.03579 -2.14433 -1.06567 3.10899 1.00044 3.13077 -0.01251 0.00053 3.14043 -0.00008 -3.13996 3.14108 0.00120 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00005 0.00001 0.00004 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00005 -0.00002 0.00000 -0.00001 0.00000 -0.00094 -0.00112 -0.00099 -0.00117 -0.00092 -0.00110 -0.00016 -0.00022 -0.00002 -0.00008 0.00000 0.00016 -0.00012 0.00003 -0.00006 0.00000 -0.00001 0.00006 -0.00011 -0.00012 -0.00006 -0.00018 -0.00019 -0.00013 0.00013 0.00013 -0.00003 -0.00003 0.00002 0.00001 0.00009 0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00008 -0.00001 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00027 0.00004 0.00028 0.00000 0.00024 -0.00006 -0.00018 0.00000 -0.00012 0.00024 0.00003 0.00019 -0.00002 -0.00009 0.00003 0.00001 0.00013 0.00033 0.00029 0.00034 0.00020 0.00016 0.00020 -0.00017 -0.00012 0.00004 0.00009 -0.00004 -0.00009 0.00008 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00006 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00009 -0.00004 -0.00008 0.00002 0.00004 -0.00002 -0.00001 0.00001 0.00000 -0.00091 -0.00085 -0.00095 -0.00089 -0.00092 -0.00086 -0.00022 -0.00040 -0.00003 -0.00020 0.00024 0.00019 0.00006 0.00001 -0.00015 0.00003 0.00000 0.00018 0.00022 0.00017 0.00028 0.00002 -0.00003 0.00007 -0.00004 0.00001 0.00000 0.00006 -0.00002 -0.00008 0.00017 0.00011 2.74880 2.05951 2.05704 2.05914 2.03473 2.58684 2.62027 2.62545 3.03210 2.50505 1.90558 2.51791 2.31877 2.30582 2.31889 2.03483 1.91210 1.90757 1.91218 1.90980 1.91435 1.90779 2.26737 2.11018 1.90563 1.80073 2.34210 2.14035 2.19332 2.19788 1.89192 2.15285 1.95273 2.17760 1.88850 1.90707 1.88807 1.93506 1.90877 1.93516 1.87377 2.19630 2.21312 1.07951 -2.04877 -3.11128 0.04363 -1.02129 2.13361 3.13912 0.00011 0.00069 -3.13833 0.01340 -3.13956 -3.13102 -0.00079 3.14146 -0.00037 -0.00233 3.13902 2.07296 -0.03562 -2.14406 -1.06565 3.10896 1.00052 3.13073 -0.01250 0.00053 3.14049 -0.00010 -3.14003 3.14125 0.00131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.001534 0.000357 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.317604e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 1.4546 1.0899 1.0885 1.0896 1.0767 1.3689 1.3866 1.3893 1.6045 1.3256 1.0084 1.3324 1.2271 1.2202 1.2271 1.0768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 109.5562 109.2955 109.5592 109.4249 109.6835 109.307 129.9115 120.9034 109.1849 103.1741 134.1951 122.6306 125.6687 125.9292 108.3987 123.3485 111.8827 124.7688 108.1981 109.2697 108.183 110.87 109.3618 110.878 107.3595 125.838 126.8024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 61.9036 -117.3369 -178.2087 2.5508 -58.4633 122.2962 179.871 0.0289 0.0409 -179.8012 0.754 -179.8942 -179.398 -0.0461 180.0013 -0.0232 -0.1331 179.8424 118.7592 -2.0507 -122.8613 -61.0582 178.1318 57.3212 179.38 -0.7169 0.0303 179.9334 -0.0043 -179.9062 179.9707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 4 6 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 1 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 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 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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 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 1.10433 0.88497 0.17615 0.22949 0.23307 0.73868 0.44844 0.54319 0.55154 0.48885 0.13401 0.32549 0.34225 0.14876 -0.02005 -0.00366 -0.00044 0.01071 0.01179 0.00841 0.01647 0.01180 1.10436 0.88472 0.23788 0.19931 0.20407 0.75029 0.52465 0.47544 0.49441 0.47584 0.19178 0.20485 0.31863 0.08371 -0.10185 0.05177 0.03004 0.00803 0.01527 0.01138 0.01559 0.02030 0.26946 0.48135 0.02492 -0.02959 0.00696 0.00971 0.00932 1.10476 0.88450 0.24990 0.18991 0.16765 0.78165 0.55878 0.46139 0.42371 0.50849 0.15340 0.16770 0.23279 0.27883 -0.15134 -0.02526 -0.01908 0.01180 0.01407 0.01639 0.02579 0.01367 1.09530 0.89605 0.25585 0.26717 0.27474 0.85690 0.59017 0.61149 0.62547 0.60644 0.30487 0.38789 0.45910 -0.21586 0.03177 -0.05734 -0.04274 0.00789 0.00867 0.00452 0.00956 0.01146 1.09526 0.89595 0.26028 0.26774 0.27666 0.85316 0.59445 0.61337 0.63112 0.62909 0.32284 0.38438 0.47512 -0.17992 0.08914 -0.03220 -0.00814 0.00534 0.00672 0.00403 0.00812 0.00949 1.13167 0.85538 0.16385 0.17000 0.17338 0.58561 0.36726 0.37485 0.38732 0.35407 0.17774 0.19863 0.22451 0.02838 0.00892 0.00765 0.00778 0.00746 0.01500 0.01277 0.00474 0.02029 0.25672 0.54301 0.28577 0.02207 0.00448 0.00352 0.00441 0.26545 0.38920 -0.10186 -0.01766 0.01999 0.00871 0.01093 0.27065 0.47473 0.01978 -0.00963 0.00557 0.00941 0.00686 0.27095 0.48209 0.04536 0.01922 0.00338 0.01142 0.00757 0.27065 0.47481 0.02265 -0.00803 0.00433 0.00521 0.01236 0.25867 0.54995 0.29426 -0.00265 0.00277 0.00570 0.00431 0.25683 0.54304 0.29008 0.02521 0.00375 0.00335 0.00530 1.10437 0.88481 0.21167 0.22360 0.20557 0.75997 0.47697 0.50779 0.48972 0.41573 0.07641 0.18490 0.24791 0.06563 -0.00777 0.05950 0.03767 0.01095 0.02701 0.01243 0.02265 0.02939 0.26735 0.48069 0.01049 -0.04113 0.00299 0.01351 0.00962 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C N N B H H H H H H H C H -0.384242 -0.200468 0.227865 -0.049486 0.010643 -0.202012 -0.277275 -0.119983 0.425253 0.222630 0.160008 0.218025 -0.113002 -0.127563 -0.046873 0.256479 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 22 23 24 25 26 27 28 29 30 31 O O O O O V V V V V -0.412484 -0.384122 -0.369625 -0.339747 -0.306177 0.030736 0.035538 0.045478 0.057304 0.071930 1.611607 1.214514 0.964463 0.721206 1.021948 0.145866 1.295499 0.152872 0.162269 0.508735 2.908611084910D+02 8.2253 8.1043 -4.5406 12.4078 -61.6477 -64.0278 -48.6046 -25.2639 13.0601 4.9607 -3.5544 -5.9344 9.4888 -25.2639 13.0601 4.9607 207.8400 196.5471 -42.0417 109.9105 119.2050 -49.1413 59.4580 58.6795 -31.0804 -22.3918 -1226.5347 -817.2453 -203.6115 -520.9878 211.7061 -465.6433 165.0299 122.5032 132.1906 -462.9824 -238.5031 -165.0360 104.6621 90.6584 -132.8240 0 -292.1531746 6.137E-9 1.153E-5 -2.6425734,-4.4120874,7.0546608,-18.7830568,9.709842,3.6881441 C01 [X(C4H9B1N2)] 3.2360942 3.1884756 -1.7864275 0.000000475 -0.000011155 -0.000016811 0.000007918 -0.000018946 -0.000018461 0.000001285 -0.000007172 -0.000012446 -0.000004119 0.000005456 -0.000007742 -0.000008695 0.000012603 0.000002960 0.000000263 0.000008585 0.000023499 -0.000009210 -0.000000866 0.000010760 0.000015201 -0.000022035 0.000005611 -0.000002786 0.000011698 0.000019898 -0.000004093 0.000004846 -0.000021321 -0.000002654 0.000004331 0.000000148 0.000004111 -0.000011445 -0.000009048 0.000006910 -0.000010979 -0.000016857 0.000001085 0.000010009 -0.000000847 0.000002233 0.000009962 0.000017775 -0.000007925 0.000015106 0.000022882 86.86720000000001 AuxInfo=1/0/N:1,2,15,4,7,6,5/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHHHC3H/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;/rC:1.6327,-.0462,-.089;-.319,-1.4713,.6532;.3111,-2.1481,1.2047;-1.677,-1.4786,.481;.2202,-.3875,-.0231;-1.901,-.3639,-.3174;-2.8636,-2.4322,.988;-3.6287,-1.7607,1.6731;-2.8168,-.082,-.6315;2.1806,-.853,-.5755;1.7547,.8712,-.662;2.019,.1043,.9187;-2.392,-3.3515,1.6371;-3.4628,-2.8542,.0037;-.768,.2739,-.609;-.6639,1.1631,-1.2071; Gaussian 16 GINC-IRENE3743 ZOUBRITL H_H-H2 ES64L-G16RevC.01 12-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymmpop=(regular,orbitals=20) optcyc=300 scfcyc=300 86.86720000000001 0 1 AuxInfo=1/0/N:1,2,15,4,7,6,5/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHHHC3H/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;/rC:1.5789,.0288,-.0423;-.313,-1.4388,.7576;.3046,-2.0297,1.4117;-1.6708,-1.501,.4918;.1984,-.4333,.0074;-1.8078,-.4958,-.412;-2.8894,-2.4104,1.0024;-3.039,-2.213,2.198;-2.6736,-.2248,-.8577;2.2295,-.8181,-.2538;1.6555,.7677,-.8357;1.8434,.4766,.9148;-2.614,-3.5821,.8016;-3.8885,-2.0781,.378;-.7079,.1588,-.7193;-.581,.9765,-1.3976; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=H_H-H2.log nprocshared=64 mem=60GB chk=H_H-H2.chk # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=5,18=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=5,18=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=5,18=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 H_H-H2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 1.4567 1.0887 1.0869 1.0892 1.0763 1.385 1.3548 1.3587 1.6039 1.3039 1.0108 1.3163 1.221 1.2202 1.2242 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 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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 109.034 107.8988 109.3032 110.1774 110.2087 110.1722 130.8867 121.8275 107.2856 101.1429 135.1679 123.6883 127.7425 119.7153 112.5361 125.3091 116.0416 118.6485 108.2522 108.6977 107.6828 110.1232 110.8266 111.1565 102.9937 128.1628 128.8435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 16 53.5784 -127.4004 173.2386 -7.7401 -66.9538 112.0674 -179.8084 0.5411 0.0332 -179.6173 -1.0823 179.8381 179.0587 -0.021 179.6429 -0.0384 -0.6532 179.6655 63.6507 -55.9574 -176.476 -115.9372 124.4547 3.9361 -179.1643 0.8357 -0.0023 179.9977 0.0267 -179.9733 -179.6769 0.3231 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00761 0.01087 0.01740 0.02062 0.02405 0.02864 0.03600 0.04031 0.06239 0.07303 0.07606 0.07672 0.11973 0.15207 0.15980 0.15992 0.16038 0.16067 0.16193 0.16335 0.16475 0.18666 0.22715 0.23176 0.23266 0.23906 0.25087 0.25137 0.28949 0.34912 0.34972 0.35210 0.36466 0.37354 0.38656 0.44756 0.45905 0.47369 0.49206 0.62615 0.68218 -1.84604778e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.74893 2.05912 2.05716 2.05941 2.03467 2.58687 2.62042 2.62551 3.03150 2.50476 1.90553 2.51774 2.31856 2.30534 2.31853 2.03470 1.91073 1.90757 1.91326 1.90805 1.91453 1.90964 2.26720 2.11043 1.90555 1.80074 2.34244 2.14000 2.19352 2.19778 1.89188 2.15263 1.95263 2.17792 1.88930 1.90790 1.88802 1.93542 1.90745 1.93457 1.87397 2.19633 2.21288 1.01445 -2.13266 3.10388 -0.04323 -1.08640 2.04968 -3.14114 -0.00295 -0.00101 3.13718 -0.00492 3.14138 3.13799 0.00110 3.14023 0.00061 0.00153 -3.13809 2.12316 0.01316 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1.87395 2.19635 2.21289 1.01478 -2.13217 3.10425 -0.04271 -1.08607 2.05016 -3.14128 -0.00305 -0.00101 3.13722 -0.00461 3.14156 3.13816 0.00115 3.14035 0.00056 0.00162 -3.13817 2.12267 0.01284 -2.09543 -1.02281 -3.13264 1.04228 -3.13776 0.00390 -0.00076 3.14090 0.00012 -3.14155 -3.13963 0.00189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000002 0.000639 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.230196e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 1.4547 1.0896 1.0886 1.0898 1.0767 1.3689 1.3867 1.3894 1.6042 1.3255 1.0084 1.3323 1.2269 1.2199 1.2269 1.0767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 109.4767 109.2956 109.6217 109.3234 109.6945 109.4143 129.9009 120.919 109.18 103.1751 134.2118 122.6128 125.6793 125.9233 108.3968 123.3365 111.8777 124.7857 108.2489 109.3148 108.1754 110.8916 109.2886 110.8429 107.3704 125.8407 126.789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 58.1236 -122.1922 177.8392 -2.4767 -62.2463 117.4379 -179.9738 -0.1688 -0.0579 179.7471 -0.2817 179.9879 179.7935 0.0631 179.9218 0.035 0.0878 -179.7991 121.6479 0.7542 -120.0358 -58.5775 -179.4712 59.7388 -179.769 0.2297 -0.0394 179.9594 0.0025 -179.9963 -179.8824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 4 6 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 1 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 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 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-0.02808 -0.00496 -0.04817 0.01791 0.01019 -0.08489 0.00307 -0.08563 -0.01556 0.13654 0.01916 0.00658 -0.07289 -0.00002 0.04611 0.00021 0.00844 0.00016 0.06176 -0.00025 -0.01918 0.01597 0.00210 -0.00303 -0.04696 0.01571 -0.01618 0.01613 0.00662 -0.02508 -0.00098 0.02344 0.01312 0.01905 -0.03202 -0.09295 -0.00955 -0.09482 0.03773 0.14484 -0.03706 -0.00513 -0.07042 0.02882 0.01649 -0.13845 0.00468 -0.14141 -0.02371 0.21490 0.02578 0.00936 -0.10638 0.00023 0.08721 0.00023 0.01901 -0.00162 0.19211 0.00039 -0.33507 -0.16500 -0.00282 -0.00134 -0.04345 0.01491 -0.01623 0.01653 0.05674 -0.05030 -0.06441 0.03376 0.01934 0.01540 -0.04184 -0.08876 -0.01663 -0.09631 0.08805 0.28757 -0.00379 -0.15819 -0.16719 0.02265 0.02339 -0.13243 0.00925 -0.14447 -0.05178 0.42399 -0.00416 0.11763 -0.26457 -0.00221 0.03678 -0.00033 0.05804 -0.00200 0.76616 0.00693 -2.39504 0.73336 0.16808 -0.00060 -0.02072 0.00147 0.02974 0.00427 0.11897 -0.02161 -0.54687 -0.86270 0.11860 -0.00049 -0.00939 -0.00920 -0.02921 -0.01110 1.80300 0.36234 -2.44451 -1.92256 0.08006 -0.00171 0.00392 -0.01481 0.02294 -0.01937 -1.19713 0.54519 1.57772 1.21370 0.03879 0.00893 -0.00014 -0.00331 -0.00128 -0.00261 -0.00247 -0.01794 0.00327 -0.00346 0.00590 0.02881 0.00238 0.00776 0.00088 -0.00715 0.00221 0.00087 -0.00150 -0.00025 -0.00726 0.00072 0.00312 0.00284 0.00189 0.00004 0.00000 0.00863 -0.00590 0.00147 -0.00336 -0.00158 0.00368 -0.00366 0.00393 0.00015 0.00463 -0.01023 -0.01087 0.00625 0.00501 0.02004 -0.00315 0.00458 -0.00044 -0.00507 -0.00176 -0.00202 0.00003 0.00210 -0.00363 -0.00003 -0.01553 -0.00000 -0.00843 -0.00003 0.00631 -0.00007 0.00370 0.00135 -0.00045 -0.00024 -0.02316 -0.00007 -0.01301 0.00007 0.01978 -0.00038 -0.03692 0.02907 0.00000 0.00020 -0.00541 -0.00002 -0.00445 -0.00100 -0.40953 -0.00466 0.56174 0.36309 -0.02699 -0.00048 -0.00394 -0.00057 0.01757 -0.00044 -2.99299 0.02054 4.62939 2.17492 -0.07240 -0.00015 -0.00114 0.00080 -0.00063 0.00087 -0.00244 -0.00263 -0.00173 0.00439 0.00127 0.00098 -0.00012 -0.00467 -0.00004 -0.00520 -0.00921 0.01491 0.01014 -0.00181 -0.00699 0.00140 -0.00003 -0.00697 -0.00004 -0.00772 0.00603 0.02234 -0.00686 0.00198 -0.00966 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 1.10433 0.88497 0.17614 0.22961 0.23295 0.73869 0.44835 0.54354 0.55123 0.48881 0.13388 0.32555 0.34216 0.14869 -0.01975 -0.00646 0.00205 0.01077 0.01136 0.00882 0.01606 0.01216 1.10436 0.88472 0.23801 0.19957 0.20369 0.75029 0.52474 0.47551 0.49422 0.47579 0.19147 0.20395 0.31995 0.08371 -0.09971 0.05102 0.02890 0.00797 0.01502 0.01132 0.01567 0.02059 0.26945 0.48134 0.02490 -0.02959 0.00697 0.00984 0.00917 1.10476 0.88449 0.25003 0.19019 0.16730 0.78162 0.55896 0.46171 0.42323 0.50831 0.15307 0.16428 0.23643 0.27839 -0.15058 -0.02595 -0.01857 0.01150 0.01411 0.01633 0.02613 0.01367 1.09530 0.89605 0.25588 0.26682 0.27507 0.85689 0.59017 0.61089 0.62609 0.60649 0.30462 0.38472 0.46260 -0.21583 0.03138 -0.05762 -0.04224 0.00774 0.00853 0.00463 0.00958 0.01160 1.09526 0.89595 0.26025 0.26756 0.27691 0.85313 0.59434 0.61298 0.63165 0.62901 0.32242 0.38236 0.47748 -0.17992 0.08960 -0.03373 -0.00740 0.00531 0.00657 0.00407 0.00812 0.00963 1.13168 0.85537 0.16394 0.16984 0.17350 0.58559 0.36747 0.37502 0.38723 0.35422 0.17749 0.19661 0.22711 0.02830 0.00862 0.00566 0.00996 0.00764 0.01460 0.01292 0.00460 0.02054 0.25683 0.54308 0.28849 0.02410 0.00459 0.00352 0.00431 0.26547 0.38919 -0.10184 -0.01764 0.02003 0.00872 0.01088 0.27066 0.47481 0.02281 -0.00796 0.00569 0.00969 0.00651 0.27092 0.48205 0.04533 0.01919 0.00341 0.01092 0.00804 0.27067 0.47478 0.01973 -0.00966 0.00420 0.00538 0.01228 0.25872 0.55000 0.29408 -0.00269 0.00276 0.00561 0.00442 0.25680 0.54297 0.28727 0.02319 0.00366 0.00342 0.00534 1.10437 0.88481 0.21167 0.22408 0.20513 0.76000 0.47690 0.50809 0.48950 0.41578 0.07567 0.18210 0.25094 0.06594 -0.00741 0.06037 0.03645 0.01069 0.02707 0.01233 0.02283 0.02954 0.26738 0.48065 0.01043 -0.04118 0.00298 0.01362 0.00953 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C N N B H H H H H H H C H -0.383927 -0.200754 0.227913 -0.049405 0.010619 -0.201544 -0.277930 -0.124919 0.425199 0.217793 0.160156 0.222615 -0.112898 -0.122645 -0.046867 0.256594 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 22 23 24 25 26 27 28 29 30 31 O O O O O V V V V V -0.412373 -0.384251 -0.369559 -0.339865 -0.306099 0.030866 0.035696 0.045582 0.057374 0.072013 1.611279 1.214707 0.964730 0.721378 1.021967 0.145573 1.294745 0.152688 0.162047 0.509619 2.908626388155D+02 8.2268 8.1443 -4.4966 12.4189 -61.6179 -63.9852 -48.7374 -25.4171 12.8752 4.9573 -3.5044 -5.8717 9.3761 -25.4171 12.8752 4.9573 207.7542 196.4182 -42.0194 110.1311 119.4777 -48.7962 59.4908 58.9033 -31.0334 -22.2776 -1226.3554 -819.2334 -201.1417 -521.4619 211.0628 -466.3500 164.2560 122.2813 132.1013 -463.5829 -238.4583 -165.3427 104.2351 90.7676 -132.2624 0 -292.1532952 2.179E-9 7.163E-6 -2.6054146,-4.3654704,6.970885,-18.8970076,9.5724096,3.6856106 C01 [X(C4H9B1N2)] 3.236666 3.204223 -1.7691064 -0.000001894 -0.000005547 -0.000014177 -0.000000544 -0.000008565 0.000004223 0.000006702 0.000000223 -0.000006058 0.000002800 -0.000000672 0.000001342 -0.000002417 0.000011520 0.000001053 -0.000001896 -0.000000970 -0.000006125 0.000006444 -0.000011622 -0.000015558 0.000008255 -0.000007844 0.000013598 -0.000004873 0.000004548 0.000015656 -0.000001717 0.000006658 -0.000014161 -0.000006248 0.000008568 0.000002483 0.000001292 -0.000003513 -0.000005597 0.000006980 -0.000004937 -0.000000295 0.000000799 0.000001866 0.000004592 -0.000006278 0.000004688 0.000010313 -0.000007402 0.000005597 0.000008712 86.86720000000001 AuxInfo=1/0/N:1,2,15,4,7,6,5/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHHHC3H/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;/rC:1.6332,-.048,-.0923;-.3171,-1.4803,.6405;.315,-2.1691,1.1746;-1.6769,-1.478,.4825;.2211,-.3917,-.029;-1.9031,-.3516,-.2987;-2.8628,-2.4353,.9831;-3.649,-1.7612,1.641;-2.8205,-.0614,-.6003;2.1906,-.8796,-.5225;1.7612,.8335,-.718;2.0038,.1628,.9107;-2.3951,-3.3387,1.6564;-3.4385,-2.8802,-.0049;-.7696,.2831,-.5947;-.6669,1.1787,-1.1835; Gaussian 16 GINC-IRENE3743 ZOUBRITL H_H-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 86.86720000000001 AuxInfo=1/0/N:1,2,15,4,7,6,5/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHHHC3H/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;/rC:1.6332,-.048,-.0923;-.3171,-1.4803,.6405;.315,-2.1691,1.1746;-1.6769,-1.478,.4825;.2211,-.3917,-.029;-1.9031,-.3516,-.2987;-2.8628,-2.4353,.9831;-3.649,-1.7612,1.641;-2.8205,-.0614,-.6003;2.1906,-.8796,-.5225;1.7612,.8335,-.718;2.0038,.1628,.9107;-2.3951,-3.3387,1.6564;-3.4385,-2.8802,-.0049;-.7696,.2831,-.5947;-.6669,1.1787,-1.1835; H_H-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 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 1.4547 1.0896 1.0886 1.0898 1.0767 1.3689 1.3867 1.3894 1.6042 1.3255 1.0084 1.3323 1.2269 1.2199 1.2269 1.0767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 109.4767 109.2956 109.6217 109.3234 109.6945 109.4143 129.9009 120.919 109.18 103.1751 134.2118 122.6128 125.6793 125.9233 108.3968 123.3365 111.8777 124.7857 108.2489 109.3148 108.1754 110.8916 109.2886 110.8429 107.3704 125.8407 126.789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 9 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 16 58.1236 -122.1922 177.8392 -2.4767 -62.2463 117.4379 -179.9738 -0.1688 -0.0579 179.7471 -0.2817 179.9879 179.7935 0.0631 179.9218 0.035 0.0878 -179.7991 121.6479 0.7542 -120.0358 -58.5775 -179.4712 59.7388 -179.769 0.2297 -0.0394 179.9594 0.0025 -179.9963 -179.8824 0.1189 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00057 0.00782 0.00929 0.00975 0.01208 0.01807 0.04152 0.04518 0.04532 0.04968 0.05992 0.06136 0.07919 0.10334 0.10737 0.10864 0.11581 0.11779 0.13487 0.13893 0.15312 0.17998 0.19210 0.19654 0.20073 0.20741 0.21028 0.22984 0.25382 0.33555 0.34628 0.34919 0.35357 0.37678 0.38133 0.38249 0.40561 0.43781 0.48124 0.50204 0.59146 Angle between quadratic step and forces= 62.84 degrees. 1 2 3 0.00237938 0.00000614 0.00000000 0.00000590 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.74893 2.05912 2.05716 2.05941 2.03467 2.58687 2.62042 2.62551 3.03150 2.50476 1.90553 2.51774 2.31856 2.30534 2.31853 2.03470 1.91073 1.90757 1.91326 1.90805 1.91453 1.90964 2.26720 2.11043 1.90555 1.80074 2.34244 2.14000 2.19352 2.19778 1.89188 2.15263 1.95263 2.17792 1.88930 1.90790 1.88802 1.93542 1.90745 1.93457 1.87397 2.19633 2.21288 1.01445 -2.13266 3.10388 -0.04323 -1.08640 2.04968 -3.14114 -0.00295 -0.00101 3.13718 -0.00492 3.14138 3.13799 0.00110 3.14023 0.00061 0.00153 -3.13809 2.12316 0.01316 -2.09502 -1.02237 -3.13236 1.04264 -3.13756 0.00401 -0.00069 3.14088 0.00004 -3.14153 -3.13954 0.00207 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00017 0.00010 0.00010 0.00037 0.00150 0.00017 0.00126 -0.00007 0.00043 -0.00010 0.00020 -0.00032 -0.00170 -0.00149 -0.00164 -0.00139 -0.00118 -0.00133 -0.00133 -0.00131 0.00001 0.00003 0.00006 0.00003 -0.00048 -0.00050 -0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00003 0.00000 0.00020 -0.00000 -0.00019 0.00012 0.00001 -0.00014 0.00004 -0.00002 -0.00001 0.00001 -0.00004 0.00003 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00002 0.00007 -0.00013 0.00004 0.00010 -0.00000 0.00001 -0.00001 0.00571 0.00728 0.00597 0.00754 0.00568 0.00725 -0.00017 0.00010 0.00010 0.00037 0.00150 0.00017 0.00126 -0.00007 0.00043 -0.00010 0.00020 -0.00032 -0.00170 -0.00149 -0.00164 -0.00139 -0.00118 -0.00133 -0.00133 -0.00131 0.00001 0.00003 0.00006 0.00003 -0.00048 -0.00050 2.74892 2.05915 2.05714 2.05939 2.03468 2.58686 2.62043 2.62552 3.03148 2.50476 1.90553 2.51774 2.31858 2.30534 2.31850 2.03470 1.91093 1.90756 1.91307 1.90817 1.91454 1.90950 2.26724 2.11041 1.90554 1.80076 2.34240 2.14003 2.19348 2.19781 1.89189 2.15263 1.95263 2.17793 1.88925 1.90788 1.88808 1.93529 1.90748 1.93468 1.87397 2.19634 2.21288 1.02016 -2.12538 3.10985 -0.03569 -1.08072 2.05693 -3.14130 -0.00284 -0.00091 3.13755 -0.00342 3.14155 3.13925 0.00103 3.14066 0.00051 0.00174 -3.13841 2.12146 0.01167 -2.09666 -1.02376 -3.13354 1.04131 -3.13889 0.00270 -0.00068 3.14092 0.00010 -3.14149 -3.14002 0.00157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000002 0.010415 0.002379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.175633e-08 0.000000 2.528220 0.000000 2.800245 1.076703 0.000000 3.651260 1.368910 2.219035 0.000000 1.454671 1.386664 2.148589 2.245891 0.000000 3.555231 2.161305 3.223922 1.389362 2.141589 0.000000 5.202826 2.740435 3.194661 1.604201 3.835513 2.627978 0.000000 5.817253 3.490172 4.012120 2.304670 4.431926 2.966114 1.226927 0.000000 4.482552 3.133594 4.174150 2.118243 3.112342 1.008362 2.853839 2.932381 0.000000 1.089640 2.828739 2.839097 4.040449 2.088153 4.133597 5.497591 6.289534 5.078009 0.000000 1.088601 3.393863 3.832602 4.313287 2.085106 3.873835 5.912700 6.447259 4.669696 1.776902 0.000000 1.089795 2.856458 2.891263 4.052535 2.090078 4.121981 5.517182 6.015757 5.060318 1.781949 1.778027 0.000000 5.487609 2.967175 2.990811 2.314367 4.286051 3.603880 1.219932 2.015213 4.001818 5.641224 6.349820 5.671633 0.000000 5.809476 3.481210 3.998115 2.303618 4.425532 2.972816 1.226914 2.001293 2.946515 5.996326 6.429290 6.302053 2.014612 0.000000 2.476968 2.199955 3.212438 2.254988 1.325462 1.332333 3.776340 4.179510 2.079622 3.181139 2.592845 3.157897 4.563716 4.180536 0.000000 2.825900 3.243324 4.210934 3.294486 2.141833 2.156996 4.751561 5.051096 2.552651 3.583078 2.496203 3.542575 5.608838 5.054229 1.076715 0.000000 6.9891960 1.9432075 1.5543133 1 -292.153295215 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 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=631999587. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 9.74D-15 1.96D-09 XBig12= 4.10D+01 2.42D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 9.74D-15 1.96D-09 XBig12= 3.84D+00 3.59D-01. 48 vectors produced by pass 2 Test12= 9.74D-15 1.96D-09 XBig12= 6.64D-02 4.27D-02. 48 vectors produced by pass 3 Test12= 9.74D-15 1.96D-09 XBig12= 5.22D-04 3.17D-03. 48 vectors produced by pass 4 Test12= 9.74D-15 1.96D-09 XBig12= 3.76D-06 2.64D-04. 48 vectors produced by pass 5 Test12= 9.74D-15 1.96D-09 XBig12= 2.24D-08 1.96D-05. 44 vectors produced by pass 6 Test12= 9.74D-15 1.96D-09 XBig12= 1.25D-10 1.44D-06. 14 vectors produced by pass 7 Test12= 9.74D-15 1.96D-09 XBig12= 7.22D-13 9.43D-08. 3 vectors produced by pass 8 Test12= 9.74D-15 1.96D-09 XBig12= 3.71D-15 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 349 with 51 vectors. Isotropic polarizability for W= 0.000000 90.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 22 23 24 25 26 27 28 29 30 31 O O O O O V V V V V -0.412373 -0.384251 -0.369559 -0.339865 -0.306099 0.030866 0.035696 0.045582 0.057374 0.072013 1.611279 1.214707 0.964730 0.721378 1.021967 0.145573 1.294745 0.152688 0.162047 0.509619 2.908626388264D+02 PT11153.100S 2021-03-12T13:03:49.000 -10.31071 -6.73723 -1.18197 -1.05480 -0.89136 -0.86411 -0.74610 -0.72101 -0.68613 -0.60260 -0.59568 -0.56846 -0.56171 -0.53028 -0.52877 -0.51753 -0.41237 -0.38425 -0.36956 -0.33987 -0.30610 0.03087 0.03570 0.04558 0.05737 0.07201 0.07592 0.08543 0.08774 0.09541 0.10272 0.10580 0.10861 0.11658 0.12322 0.13783 0.14236 0.14604 0.15336 0.15806 0.16195 0.16569 0.16807 0.17280 0.18943 0.19365 0.19512 0.21208 0.21432 0.21748 0.23167 0.23986 0.24663 0.25759 0.26262 0.26926 0.27710 0.28118 0.28383 0.29018 0.30119 0.30946 0.31287 0.32520 0.34128 0.34465 0.35501 0.36596 0.38460 0.39076 0.41440 0.42021 0.44406 0.45015 0.48467 0.50127 0.50145 0.52067 0.55117 0.55277 0.59099 0.61760 0.63092 0.65401 0.67060 0.67648 0.69316 0.69953 0.70347 0.71822 0.71917 0.73639 0.74558 0.77157 0.78708 0.79923 0.80657 0.83142 0.86032 0.87041 0.89962 0.91128 0.93974 0.95708 0.96920 1.00088 1.01453 1.04698 1.06284 1.07271 1.08183 1.14148 1.16514 1.20836 1.20924 1.22944 1.29228 1.30172 1.32447 1.37011 1.39318 1.43547 1.47361 1.48774 1.49603 1.51441 1.54126 1.61078 1.62596 1.65109 1.68208 1.68552 1.69714 1.69815 1.71531 1.75813 1.79330 1.80488 1.81059 1.86319 1.87720 1.89844 1.89957 1.95100 1.96919 2.00239 2.00597 2.06824 2.12457 2.13446 2.18306 2.22542 2.22935 2.24098 2.28561 2.28930 2.29674 2.32403 2.36993 2.39513 2.44673 2.51302 2.53351 2.56726 2.57308 2.58368 2.61378 2.63023 2.67915 2.71432 2.72332 2.76967 2.77209 2.79722 2.82403 2.83724 2.84094 2.87437 2.89453 2.92571 2.97227 2.99524 3.03824 3.04148 3.06167 3.10558 3.13707 3.15083 3.23637 3.40941 3.52064 3.65749 3.72538 3.73491 3.81045 3.83647 3.88835 3.96448 3.99309 4.01856 4.14216 4.82117 4.96506 5.05413 5.36183 14.88957 23.84986 24.03300 24.04799 24.27382 35.60680 35.77586 22 23 24 25 26 27 28 29 30 31 O|O|O|O|O|V|V|V|V|V -0.41237 -0.38425 -0.36956 -0.33987 -0.30610 0.03087 0.03570 0.04558 0.05737 0.07201 -0.00000 0.00230 0.00000 -0.00155 0.00002 -0.01907 0.00017 -0.01595 0.00489 0.00028 -0.00001 0.00376 0.00000 -0.00252 0.00003 -0.03065 0.00028 -0.02595 0.00814 0.00045 0.00750 0.01562 0.00063 -0.00730 -0.00043 0.02176 0.00199 0.00819 0.01120 0.00464 -0.04350 0.01480 -0.00340 -0.00357 0.00312 0.01212 -0.00936 -0.01135 -0.02543 -0.02552 -0.06450 -0.00828 -0.00459 0.00148 0.00522 -0.00573 -0.01588 0.00859 0.01880 -0.03611 -0.00007 -0.01205 -0.00003 0.00746 0.00000 0.07771 -0.00119 0.07362 -0.02721 -0.00152 0.01075 0.02702 0.00092 -0.01143 -0.00055 0.04214 0.00522 0.01727 0.01726 0.01006 -0.06281 0.02251 -0.00485 -0.00538 0.00434 0.02190 -0.02622 -0.01866 -0.04747 -0.05432 -0.09311 -0.01219 -0.00659 0.00222 0.00723 -0.00965 -0.04159 0.01453 0.03407 -0.07645 0.00144 -0.02703 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-0.01087 0.00625 0.00501 0.02004 -0.00315 0.00458 -0.00044 -0.00507 -0.00176 -0.00202 0.00003 0.00210 -0.00363 -0.00003 -0.01553 -0.00000 -0.00843 -0.00003 0.00631 -0.00007 0.00370 0.00135 -0.00045 -0.00024 -0.02316 -0.00007 -0.01301 0.00007 0.01978 -0.00038 -0.03692 0.02907 0.00000 0.00020 -0.00541 -0.00002 -0.00445 -0.00100 -0.40953 -0.00466 0.56174 0.36309 -0.02699 -0.00048 -0.00394 -0.00057 0.01757 -0.00044 -2.99299 0.02054 4.62939 2.17492 -0.07240 -0.00015 -0.00114 0.00080 -0.00063 0.00087 -0.00244 -0.00263 -0.00173 0.00439 0.00127 0.00098 -0.00012 -0.00467 -0.00004 -0.00520 -0.00921 0.01491 0.01014 -0.00181 -0.00699 0.00140 -0.00003 -0.00697 -0.00004 -0.00772 0.00603 0.02234 -0.00686 0.00198 -0.00966 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 1.10433 0.88497 0.17614 0.22961 0.23295 0.73869 0.44835 0.54354 0.55123 0.48881 0.13388 0.32555 0.34216 0.14869 -0.01975 -0.00646 0.00205 0.01077 0.01136 0.00882 0.01606 0.01216 1.10436 0.88472 0.23801 0.19957 0.20369 0.75029 0.52474 0.47551 0.49422 0.47579 0.19147 0.20395 0.31995 0.08371 -0.09971 0.05102 0.02890 0.00797 0.01502 0.01132 0.01567 0.02059 0.26945 0.48134 0.02490 -0.02959 0.00697 0.00984 0.00917 1.10476 0.88449 0.25003 0.19019 0.16730 0.78162 0.55896 0.46171 0.42323 0.50831 0.15307 0.16428 0.23643 0.27839 -0.15058 -0.02595 -0.01857 0.01150 0.01411 0.01633 0.02613 0.01367 1.09530 0.89605 0.25588 0.26682 0.27507 0.85689 0.59017 0.61089 0.62609 0.60649 0.30462 0.38472 0.46260 -0.21583 0.03138 -0.05762 -0.04224 0.00774 0.00853 0.00463 0.00958 0.01160 1.09526 0.89595 0.26025 0.26756 0.27691 0.85313 0.59434 0.61298 0.63165 0.62901 0.32242 0.38236 0.47748 -0.17992 0.08960 -0.03373 -0.00740 0.00531 0.00657 0.00407 0.00812 0.00963 1.13168 0.85537 0.16394 0.16984 0.17350 0.58559 0.36747 0.37502 0.38723 0.35422 0.17749 0.19661 0.22711 0.02830 0.00862 0.00566 0.00996 0.00764 0.01460 0.01292 0.00460 0.02054 0.25683 0.54308 0.28849 0.02410 0.00459 0.00352 0.00431 0.26547 0.38919 -0.10184 -0.01764 0.02003 0.00872 0.01088 0.27066 0.47481 0.02281 -0.00796 0.00569 0.00969 0.00651 0.27092 0.48205 0.04533 0.01919 0.00341 0.01092 0.00804 0.27067 0.47478 0.01973 -0.00966 0.00420 0.00538 0.01228 0.25872 0.55000 0.29408 -0.00269 0.00276 0.00561 0.00442 0.25680 0.54297 0.28727 0.02319 0.00366 0.00342 0.00534 1.10437 0.88481 0.21167 0.22408 0.20513 0.76000 0.47690 0.50809 0.48950 0.41578 0.07567 0.18210 0.25094 0.06594 -0.00741 0.06037 0.03645 0.01069 0.02707 0.01233 0.02283 0.02954 0.26738 0.48065 0.01043 -0.04118 0.00298 0.01362 0.00953 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C N N B H H H H H H H C H -0.383927 -0.200754 0.227913 -0.049405 0.010619 -0.201544 -0.277930 -0.124919 0.425199 0.217793 0.160156 0.222615 -0.112898 -0.122645 -0.046867 0.256594 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 15 C C C N N B C 0.216636 0.027159 -0.049405 0.010619 0.223655 -0.638391 0.209726 0.00000 107.934 9.154 88.806 -1.106 -14.549 75.063 94.880 1.445 82.669 2.735 -12.679 72.305 -5.7383 -0.0008 -0.0006 0.0005 17.8265 19.8881 79.1915 86.5307 163.8870 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 78.7558 86.0739 163.8830 221.4539 279.4819 381.2202 555.2168 624.6911 636.7622 715.1340 721.2304 754.4166 819.5180 852.3360 901.7545 1001.0908 1055.7011 1102.1410 1133.3985 1157.0752 1165.0723 1166.4930 1171.6124 1183.6169 1246.8631 1366.6545 1420.0782 1447.7518 1467.6633 1487.2901 1519.5087 1600.4677 1650.3468 2353.9524 2366.4895 2414.4280 3078.5843 3164.1290 3179.6740 3296.6734 3303.4060 3678.0532 1.0524 1.1077 2.4919 2.3697 3.2446 2.5381 3.7350 2.8205 2.8953 1.2037 4.0267 1.2116 1.3855 1.4074 1.8355 4.1456 3.9944 1.5522 1.3481 1.3263 1.2241 1.0950 1.1034 1.5462 1.7612 4.3987 2.3797 3.2437 1.2213 1.0356 1.1364 5.2637 4.0771 1.0451 1.1033 1.0996 1.0326 1.1068 1.1060 1.0990 1.1031 1.0828 0.0038 0.0048 0.0394 0.0685 0.1493 0.2173 0.6784 0.6485 0.6917 0.3627 1.2341 0.4063 0.5482 0.6024 0.8794 2.4479 2.6229 1.1109 1.0203 1.0462 0.9789 0.8779 0.8923 1.2762 1.6132 4.8405 2.8274 4.0057 1.5500 1.3497 1.5460 7.9439 6.5426 3.4119 3.6406 3.7766 5.7662 6.5286 6.5883 7.0369 7.0924 8.6304 0.2160 0.9830 0.4805 15.2087 3.5692 6.2510 21.4843 21.4278 18.5757 67.5092 0.4230 57.8904 21.0488 11.3256 2.9555 17.9264 1.2940 2.5074 30.9932 0.4976 42.5854 11.0689 11.0921 74.0935 1.6118 33.3207 14.7677 4.1130 6.0361 16.2072 5.9910 123.1635 29.1467 245.5465 376.8496 336.2999 25.4454 5.5838 5.6037 5.1532 13.5002 134.6396 -0.00 0.03 0.03 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 0.02 0.02 0.29 -0.05 0.45 0.00 -0.03 -0.03 0.05 -0.05 0.26 0.02 -0.11 -0.16 -0.09 0.26 0.01 0.03 -0.27 -0.39 -0.35 0.42 0.04 0.00 -0.01 -0.01 -0.00 -0.01 -0.02 -0.00 0.01 0.01 0.00 -0.02 -0.04 0.01 -0.05 -0.08 -0.00 0.01 0.01 0.00 -0.02 -0.03 -0.01 0.03 0.05 0.00 -0.01 -0.02 -0.13 0.02 -0.21 -0.01 0.05 0.07 0.08 -0.18 0.49 0.06 -0.30 -0.41 -0.14 0.50 -0.04 -0.02 0.11 0.16 0.16 -0.19 -0.03 -0.00 0.01 0.02 -0.00 0.03 0.04 0.02 -0.09 -0.15 -0.02 0.12 0.18 -0.02 0.15 0.22 -0.01 0.06 0.10 -0.01 0.06 0.09 -0.00 0.01 0.02 0.01 -0.10 -0.15 -0.09 -0.31 -0.05 0.01 -0.05 -0.06 -0.13 -0.24 -0.07 0.03 -0.23 -0.35 0.18 0.06 -0.25 0.02 -0.24 -0.35 0.12 0.12 -0.31 -0.00 -0.00 -0.00 0.01 -0.07 -0.10 0.01 -0.14 0.09 -0.09 0.05 -0.04 -0.13 0.02 -0.02 -0.07 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0.05 -0.00 0.01 0.01 -0.00 0.01 0.02 -0.01 0.09 0.14 0.02 -0.11 -0.17 -0.01 0.05 0.08 -0.02 0.14 0.22 0.01 -0.03 -0.05 0.28 0.27 -0.03 0.00 -0.02 -0.02 -0.05 -0.02 -0.01 -0.00 0.00 0.01 0.05 0.01 -0.01 -0.01 0.08 0.11 -0.30 -0.17 0.19 0.02 -0.09 -0.14 0.07 -0.39 -0.58 -0.00 0.02 0.02 0.02 -0.14 -0.21 0.05 -0.32 -0.47 -0.02 0.09 0.14 -0.02 0.13 0.19 -0.00 -0.01 -0.01 -0.00 0.03 0.04 -0.21 -0.20 0.01 0.02 -0.13 -0.20 -0.16 -0.07 -0.03 -0.00 -0.03 -0.04 0.18 0.02 -0.05 0.00 -0.05 -0.06 0.23 0.12 -0.14 0.01 -0.06 -0.10 0.04 -0.26 -0.38 0.01 0.01 0.01 -0.01 0.02 0.02 0.00 -0.10 -0.14 -0.00 -0.00 -0.01 -0.00 0.03 0.05 -0.00 -0.03 -0.04 0.00 -0.00 -0.01 0.03 0.02 0.01 -0.10 0.53 0.80 -0.00 -0.01 0.01 0.01 -0.00 -0.01 0.03 0.01 -0.00 0.01 0.01 -0.00 -0.03 0.00 0.01 0.00 -0.06 -0.08 -0.02 0.08 0.12 0.35 0.07 -0.01 -0.11 -0.02 -0.00 -0.32 -0.14 0.08 -0.10 0.03 -0.03 0.08 -0.01 0.00 -0.20 -0.06 0.03 0.11 0.11 -0.06 0.11 0.10 -0.05 -0.20 -0.13 -0.07 0.33 0.06 -0.01 0.31 0.08 -0.01 0.32 0.06 0.00 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