Gaussian 16 15-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 0 102.8666 AuxInfo=1/0/N:7,1,3,13,6,5,4,14/CRV:2.3,3.3,4.3,6.2/rA:15nC3HC3NN2BCHHHHHC3OH/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;/rC:2.7383,1.6203,1.0363;2.9008,2.2154,1.9216;3.1846,.3568,.7022;1.9833,2.0757,-.004;2.6871,.0378,-.5741;4.059,-.5303,1.5645;1.2942,3.3475,-.1317;1.6671,3.8927,-.9994;.2214,3.186,-.2427;1.4788,3.9326,.7673;4.4098,-.1254,2.6363;4.3996,-1.6143,1.1952;1.999,1.0712,-.9318;1.3255,1.2544,-2.0723;1.4383,.463,-2.6079; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=OH_H-NBO.log nprocshared=64 mem=60GB oldchk=/ccc/work/cont003/gen7343/zoubritl/NCNLP/OH_H/Reactant/OH_H.chk chk=OH_H-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 OH_H NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "OH_H-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 5 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 1 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0.000000 1.078982 0.000000 1.381092 2.240966 0.000000 1.363715 2.137592 2.212844 0.000000 2.258368 3.318979 1.406391 2.230122 0.000000 2.578486 3.001304 1.514978 3.682450 2.603504 0.000000 2.536263 2.842331 3.634978 1.452025 3.617941 5.055533 0.000000 3.233454 3.587146 4.207227 2.095725 4.010137 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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 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 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|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 O 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 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10450 0.88455 0.18683 0.23441 0.21026 0.76540 0.45621 0.52323 0.48338 0.44964 0.26909 0.20255 0.18617 -0.04376 0.03992 0.04643 0.02234 0.01499 0.01333 0.02430 0.01557 0.01022 0.26968 0.48360 0.02855 -0.06403 0.00579 0.00730 0.01232 1.10446 0.88476 0.20220 0.22665 0.20098 0.75092 0.49782 0.52236 0.49007 0.47941 0.32514 0.20159 0.16630 0.12245 -0.03082 -0.03478 -0.04756 0.02241 0.01721 0.01759 0.00987 0.01152 1.09526 0.89609 0.28271 0.25718 0.26278 0.84906 0.64107 0.59417 0.60248 0.62051 0.47585 0.34245 0.36401 -0.18353 -0.05055 -0.02518 -0.02668 0.00733 0.00596 0.01181 0.00696 0.00656 1.09560 0.89563 0.23569 0.28516 0.24836 0.88001 0.54319 0.62505 0.57165 0.80358 0.38138 0.37137 0.34177 -0.06242 -0.02959 -0.00671 -0.03044 0.00848 0.00371 0.00854 0.00726 0.00904 1.13273 0.85407 0.09207 0.18686 0.18151 0.67007 0.19970 0.37381 0.36701 0.45226 0.07955 0.18007 0.17484 0.05851 -0.00216 0.02266 0.00527 0.01240 0.00795 0.01390 0.01156 0.00913 1.10433 0.88497 0.21926 0.18693 0.23243 0.73733 0.52680 0.46598 0.54755 0.48573 0.29525 0.17576 0.33992 0.13823 0.00135 -0.00906 0.01217 0.01109 0.00423 0.01343 0.01712 0.01433 0.27118 0.47634 0.03035 -0.01243 0.00535 0.00589 0.01053 0.27120 0.47643 0.02969 -0.01284 0.01326 0.00333 0.00518 0.27118 0.48192 0.04420 0.00737 0.00485 0.00662 0.01070 0.26253 0.56019 0.20644 -0.03569 0.00201 0.00311 0.00850 0.26247 0.56208 0.18622 0.03928 0.00194 0.00897 0.00309 1.10451 0.88486 0.20340 0.22463 0.19823 0.76481 0.49046 0.50212 0.47893 0.25825 0.17909 0.12599 0.03457 0.01145 0.04683 0.05501 0.13741 0.04173 0.03705 0.05014 0.03319 0.02413 1.08447 0.90874 0.35717 0.33101 0.28868 0.98888 0.74709 0.70519 0.63514 0.82804 0.56976 0.49053 0.38971 -0.05000 0.01283 -0.01769 0.00972 0.00235 0.00337 0.00364 0.00300 0.00146 0.26339 0.34734 -0.00164 -0.02096 0.01846 0.02589 0.02142 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H C N N B C H H H H H C O H -0.099556 0.256795 -0.140547 -0.036282 -0.186320 -0.083778 -0.405129 0.212791 0.213759 0.173169 -0.007090 -0.064054 0.113215 -0.293091 0.346117 -0.00000 alpha 25 26 27 28 29 30 31 32 33 34 O O O O O V V V V V -0.432929 -0.409645 -0.371650 -0.368419 -0.308711 0.012313 0.037483 0.052112 0.060763 0.069607 1.375603 0.877383 1.861412 1.597766 1.497552 0.902012 0.157930 0.187661 0.142143 0.262972 3.647819052668D+02 -2.4475 4.4693 -0.5118 5.1212 -61.4987 -36.6557 -44.9786 9.5459 -1.5707 3.9534 -13.7877 11.0553 2.7324 9.5459 -1.5707 3.9534 -413.7415 -116.5843 -21.6836 -103.0573 -31.0170 -9.4048 -117.8975 -53.6666 8.1473 7.9480 -2316.9009 -746.4996 -417.7579 -193.5091 -190.0467 -181.9867 71.5009 -181.7386 77.3056 -485.1717 -453.7438 -222.7147 40.7628 -30.8120 -67.9623 GINC-IRENE3321 ZOUBRITL 2021-03-15T00:00:00.000 0 OH_H NBO 0 1 Version=ES64L-G16RevC.01 HF=-366.1870277 RMSD=1.512e-09 Dipole=-0.9629233,1.758343,-0.2013524 Quadrupole=-10.2507966,8.2193363,2.0314603,7.0971158,-1.1677529,2.9392873 PG=C01 [X(C4H7B1N2O1)] 0 2.7382820437 1.620326779 1.0363095789 0 2.9008462536 2.2153885352 1.921564989 0 3.1845815203 0.3567727029 0.7021513572 0 1.9832555586 2.0757369726 -0.0040058176 0 2.6871137776 0.0378322781 -0.5740690284 0 4.0589708515 -0.5303476837 1.5644853726 0 1.294203539 3.3474579881 -0.1317164322 0 1.6670646236 3.8926705464 -0.9994146474 0 0.2213980837 3.185952799 -0.2427089929 0 1.478798895 3.9326228964 0.7673418733 0 4.4097887794 -0.1254190226 2.6363294601 0 4.3996026745 -1.6143021063 1.1951662409 0 1.9989970713 1.0712399031 -0.931781545 0 1.325516705 1.2543860414 -2.0723364159 0 1.4383254032 0.4630025805 -2.6079370926 Gaussian 16 GINC-IRENE3270 ZOUBRITL OH_H ES64L-G16RevC.01 13-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,chelpg) optcyc=300 scfcyc=300 102.8666 0 1 AuxInfo=1/0/N:7,1,3,13,6,5,4,14/CRV:2.3,3.3,4.3,6.2/rA:15nC3HC3NN2BCHHHHHC3OH/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;/rC:2.7034,1.6117,1.0639;2.8213,2.1813,1.9728;3.1854,.3684,.7059;1.9804,2.0852,.0112;2.7298,.0758,-.5883;4.053,-.524,1.5694;1.3023,3.3618,-.0985;1.5501,3.828,-1.0535;.2189,3.2377,-.0254;1.637,4.0096,.7099;4.3563,-.1484,2.6668;4.4366,-1.586,1.1775;2.0294,1.1069,-.9564;1.3812,1.2135,-2.2266;1.4015,.3619,-2.6693; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=OH_H.log nprocshared=64 mem=60GB chk=OH_H.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 6/15=8,20=3,28=1,96=20/1,2 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 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 OH_H 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 6 6 7 7 7 13 14 2 3 4 5 6 7 13 13 11 12 8 9 10 14 15 1.0791 1.3807 1.3621 1.4028 1.5148 1.4497 1.3769 1.2997 1.1989 1.1952 1.0912 1.0929 1.0886 1.43 0.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 13 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 14 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 15 130.966 121.7029 107.3311 108.281 125.6322 126.0865 127.7969 106.0964 126.1028 105.7165 118.822 121.3542 119.8238 109.6492 111.0155 108.9104 109.3925 109.0131 108.8265 112.5699 123.715 123.715 109.5 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 13 13 13 1 1 7 7 3 3 4 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 13 13 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 5 6 5 6 7 13 7 13 13 13 11 12 11 12 8 9 10 8 9 10 5 14 5 14 4 14 15 15 179.3334 -0.4639 -0.7133 179.4893 1.3345 -179.3627 -178.624 0.6788 0.4561 -179.7478 0.5205 -179.4509 -179.2414 0.7872 132.0417 -106.9702 12.8336 -47.1293 73.8589 -166.3374 -0.4158 179.5842 178.9023 -1.0977 -0.0253 179.9747 -169.0535 10.9465 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00608 0.00793 0.01103 0.01762 0.02209 0.02295 0.03804 0.04865 0.05466 0.07573 0.07756 0.14974 0.15968 0.16002 0.16106 0.16139 0.16308 0.16624 0.23507 0.24411 0.24746 0.24988 0.25024 0.26198 0.30597 0.31162 0.34492 0.34684 0.35132 0.36156 0.39426 0.40769 0.42116 0.47214 0.50948 0.54473 0.55904 0.66290 -1.50214622e-09 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 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 2.03898 2.60988 2.57705 2.65769 2.86289 2.74393 2.58418 2.44162 2.26443 2.25772 2.06074 2.06085 2.05694 2.52686 1.81835 2.28417 2.12366 1.87535 1.88887 2.19509 2.19923 2.24249 1.83992 2.20078 1.83199 2.07173 2.11750 2.09396 1.92369 1.92417 1.89412 1.90648 1.90758 1.90764 1.98866 2.06269 2.23184 1.87873 -3.14145 0.00046 -0.00001 -3.14129 -0.00182 3.14153 3.13991 0.00008 -0.00006 3.14121 -0.00031 -3.14156 -3.14153 0.00041 2.09803 -2.07915 0.00962 -1.04566 1.06034 -3.13407 -0.00013 3.14150 -3.14002 0.00161 0.00012 -3.14151 3.14125 -0.00031 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00021 -0.00001 -0.00018 0.00002 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00052 0.00052 0.00053 0.00029 0.00029 0.00029 -0.00001 -0.00003 0.00018 0.00016 0.00000 0.00002 -0.00003 -0.00005 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00003 -0.00003 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00006 0.00000 -0.00005 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00005 0.00007 0.00007 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00002 0.00004 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00004 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00003 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00004 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00005 -0.00002 -0.00007 -0.00020 0.00000 -0.00018 0.00002 0.00000 0.00005 0.00008 0.00009 0.00002 0.00003 0.00051 0.00054 0.00053 0.00027 0.00029 0.00029 -0.00002 -0.00002 0.00017 0.00017 0.00002 0.00001 -0.00001 -0.00001 2.03898 2.60989 2.57702 2.65771 2.86288 2.74393 2.58419 2.44161 2.26443 2.25771 2.06074 2.06086 2.05693 2.52684 1.81835 2.28413 2.12369 1.87536 1.88885 2.19510 2.19923 2.24252 1.83991 2.20075 1.83199 2.07172 2.11750 2.09397 1.92369 1.92421 1.89409 1.90648 1.90757 1.90763 1.98866 2.06269 2.23183 1.87872 -3.14144 0.00041 -0.00003 -3.14136 -0.00202 3.14154 3.13973 0.00010 -0.00006 3.14127 -0.00023 -3.14147 -3.14152 0.00043 2.09854 -2.07862 0.01015 -1.04539 1.06064 -3.13378 -0.00015 3.14147 -3.13984 0.00178 0.00013 -3.14150 3.14123 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000740 0.000167 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.500181e-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 6 6 7 7 7 13 14 2 3 4 5 6 7 13 13 11 12 8 9 10 14 15 1.079 1.3811 1.3637 1.4064 1.515 1.452 1.3675 1.2921 1.1983 1.1947 1.0905 1.0906 1.0885 1.3372 0.9622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 13 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 14 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 15 130.8735 121.6769 107.4496 108.224 125.7692 126.0068 128.485 105.4194 126.0955 104.9652 118.7011 121.3237 119.9751 110.2192 110.247 108.5248 109.2332 109.2963 109.2996 113.9418 118.1832 127.875 107.6432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 13 13 13 1 1 7 7 3 3 4 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 13 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 5 6 5 6 7 13 7 13 13 13 11 12 11 12 8 9 10 8 9 10 5 14 5 14 4 14 15 -179.9919 0.0261 -0.0007 -179.9826 -0.104 179.9966 179.9038 0.0044 -0.0036 179.9783 -0.0178 -179.9979 -179.9966 0.0233 120.2082 -119.1267 0.5511 -59.9118 60.7533 -179.569 -0.0072 179.9945 -179.9097 0.092 0.0067 -179.9952 179.9802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 8 No pseudopotential on this center. 15 1 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 0 102.8666 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6D+1 6D-1 6D+2 6D-2 6 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 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 O 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 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 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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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 O 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 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10450 0.88455 0.18683 0.23441 0.21026 0.76540 0.45621 0.52323 0.48338 0.44964 0.26909 0.20255 0.18617 -0.04376 0.03992 0.04643 0.02234 0.01499 0.01333 0.02430 0.01557 0.01022 0.26968 0.48360 0.02855 -0.06403 0.00579 0.00730 0.01232 1.10446 0.88476 0.20220 0.22665 0.20098 0.75092 0.49782 0.52236 0.49007 0.47941 0.32514 0.20159 0.16630 0.12245 -0.03082 -0.03478 -0.04756 0.02241 0.01721 0.01759 0.00987 0.01152 1.09526 0.89609 0.28271 0.25718 0.26278 0.84906 0.64107 0.59417 0.60248 0.62051 0.47585 0.34245 0.36401 -0.18353 -0.05055 -0.02518 -0.02668 0.00733 0.00596 0.01181 0.00696 0.00656 1.09560 0.89563 0.23569 0.28516 0.24836 0.88001 0.54319 0.62505 0.57165 0.80358 0.38138 0.37137 0.34177 -0.06242 -0.02959 -0.00671 -0.03044 0.00848 0.00371 0.00854 0.00726 0.00904 1.13273 0.85407 0.09207 0.18686 0.18151 0.67007 0.19970 0.37381 0.36701 0.45226 0.07955 0.18007 0.17484 0.05851 -0.00216 0.02266 0.00527 0.01240 0.00795 0.01390 0.01156 0.00913 1.10433 0.88497 0.21926 0.18693 0.23243 0.73733 0.52680 0.46598 0.54755 0.48573 0.29525 0.17576 0.33992 0.13823 0.00135 -0.00906 0.01217 0.01109 0.00423 0.01343 0.01712 0.01433 0.27118 0.47634 0.03035 -0.01243 0.00535 0.00589 0.01053 0.27120 0.47643 0.02969 -0.01284 0.01326 0.00333 0.00518 0.27118 0.48192 0.04420 0.00737 0.00485 0.00662 0.01070 0.26253 0.56019 0.20644 -0.03569 0.00201 0.00311 0.00850 0.26247 0.56208 0.18622 0.03928 0.00194 0.00897 0.00309 1.10451 0.88486 0.20340 0.22463 0.19823 0.76481 0.49046 0.50212 0.47893 0.25825 0.17909 0.12599 0.03457 0.01145 0.04683 0.05501 0.13741 0.04173 0.03705 0.05014 0.03319 0.02413 1.08447 0.90874 0.35717 0.33101 0.28868 0.98888 0.74709 0.70519 0.63514 0.82804 0.56976 0.49053 0.38971 -0.05000 0.01283 -0.01769 0.00972 0.00235 0.00337 0.00364 0.00300 0.00146 0.26339 0.34734 -0.00164 -0.02096 0.01846 0.02589 0.02142 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H C N N B C H H H H H C O H -0.099556 0.256795 -0.140547 -0.036282 -0.186320 -0.083778 -0.405129 0.212791 0.213759 0.173169 -0.007090 -0.064054 0.113215 -0.293091 0.346117 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 25 26 27 28 29 30 31 32 33 34 O O O O O V V V V V -0.432929 -0.409645 -0.371650 -0.368419 -0.308711 0.012313 0.037483 0.052112 0.060763 0.069607 1.375603 0.877383 1.861412 1.597766 1.497552 0.902012 0.157930 0.187661 0.142143 0.262972 3.647819054287D+02 -2.4475 4.4693 -0.5118 5.1212 -61.4987 -36.6557 -44.9786 9.5459 -1.5707 3.9534 -13.7877 11.0553 2.7324 9.5459 -1.5707 3.9534 -413.7415 -116.5843 -21.6836 -103.0573 -31.0170 -9.4048 -117.8975 -53.6666 8.1473 7.9480 -2316.9008 -746.4996 -417.7579 -193.5092 -190.0468 -181.9867 71.5009 -181.7386 77.3056 -485.1717 -453.7438 -222.7147 40.7627 -30.8120 -67.9624 0 -366.1870277 5.163E-9 5.802E-6 -10.2507954,8.2193353,2.0314601,7.0971147,-1.1677527,2.9392872 C01 [X(C4H7B1N2O1)] -0.9629232 1.7583428 -0.2013523 -0.000009975 0.000006505 -0.000016890 0.000001572 -0.000004589 0.000002398 0.000005708 -0.000006340 0.000013092 0.000012329 0.000002202 0.000016347 -0.000005924 0.000003915 -0.000008685 0.000000288 0.000000211 -0.000006071 -0.000003360 -0.000003554 -0.000002295 -0.000001583 0.000002371 0.000002892 -0.000003118 0.000001715 0.000002721 -0.000000603 -0.000003169 0.000002085 0.000000524 -0.000001694 -0.000001767 0.000001766 0.000000079 -0.000004161 -0.000001626 -0.000001871 -0.000006097 0.000003917 0.000002900 0.000007147 0.000000083 0.000001319 -0.000000716 102.8666 AuxInfo=1/0/N:7,1,3,13,6,5,4,14/CRV:2.3,3.3,4.3,6.2/rA:15nC3HC3NN2BCHHHHHC3OH/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;/rC:2.7383,1.6203,1.0363;2.9008,2.2154,1.9216;3.1846,.3568,.7022;1.9833,2.0757,-.004;2.6871,.0378,-.5741;4.059,-.5303,1.5645;1.2942,3.3475,-.1317;1.6671,3.8927,-.9994;.2214,3.186,-.2427;1.4788,3.9326,.7673;4.4098,-.1254,2.6363;4.3996,-1.6143,1.1952;1.999,1.0712,-.9318;1.3255,1.2544,-2.0723;1.4383,.463,-2.6079; Gaussian 16 GINC-IRENE3270 ZOUBRITL OH_H 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 0 102.8666 AuxInfo=1/0/N:7,1,3,13,6,5,4,14/CRV:2.3,3.3,4.3,6.2/rA:15nC3HC3NN2BCHHHHHC3OH/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;/rC:2.7383,1.6203,1.0363;2.9008,2.2154,1.9216;3.1846,.3568,.7022;1.9833,2.0757,-.004;2.6871,.0378,-.5741;4.059,-.5303,1.5645;1.2942,3.3475,-.1317;1.6671,3.8927,-.9994;.2214,3.186,-.2427;1.4788,3.9326,.7673;4.4098,-.1254,2.6363;4.3996,-1.6143,1.1952;1.999,1.0712,-.9318;1.3255,1.2544,-2.0723;1.4383,.463,-2.6079; OH_H 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 6 6 7 7 7 13 14 2 3 4 5 6 7 13 13 11 12 8 9 10 14 15 1.079 1.3811 1.3637 1.4064 1.515 1.452 1.3675 1.2921 1.1983 1.1947 1.0905 1.0906 1.0885 1.3372 0.9622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 13 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 14 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 15 130.8735 121.6769 107.4496 108.224 125.7692 126.0068 128.485 105.4194 126.0955 104.9652 118.7011 121.3237 119.9751 110.2192 110.247 108.5248 109.2332 109.2963 109.2996 113.9418 118.1832 127.875 107.6432 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 13 13 13 1 1 7 7 3 3 4 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 13 13 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 5 6 5 6 7 13 7 13 13 13 11 12 11 12 8 9 10 8 9 10 5 14 5 14 4 14 15 15 -179.9919 0.0261 -0.0007 -179.9826 -0.104 179.9966 179.9038 0.0044 -0.0036 179.9783 -0.0178 -179.9979 -179.9966 0.0233 120.2082 -119.1267 0.5511 -59.9118 60.7533 -179.569 -0.0072 179.9945 -179.9097 0.092 0.0067 -179.9952 179.9802 -0.0178 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00571 0.00707 0.00775 0.01260 0.01581 0.03024 0.04422 0.04892 0.05490 0.06043 0.06056 0.08005 0.08570 0.10506 0.12702 0.13359 0.14809 0.15469 0.18015 0.18765 0.21197 0.23511 0.24006 0.24082 0.25142 0.30487 0.33831 0.34343 0.34877 0.35416 0.37662 0.38272 0.39010 0.45456 0.46228 0.49919 0.54547 0.61862 Angle between quadratic step and forces= 81.04 degrees. 1 2 0.00016094 0.00000003 0.00000003 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 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 2.03898 2.60988 2.57705 2.65769 2.86289 2.74393 2.58418 2.44162 2.26443 2.25772 2.06074 2.06085 2.05694 2.52686 1.81835 2.28417 2.12366 1.87535 1.88887 2.19509 2.19923 2.24249 1.83992 2.20078 1.83199 2.07173 2.11750 2.09396 1.92369 1.92417 1.89412 1.90648 1.90758 1.90764 1.98866 2.06269 2.23184 1.87873 -3.14145 0.00046 -0.00001 -3.14129 -0.00182 3.14153 3.13991 0.00008 -0.00006 3.14121 -0.00031 -3.14156 -3.14153 0.00041 2.09803 -2.07915 0.00962 -1.04566 1.06034 -3.13407 -0.00013 3.14150 -3.14002 0.00161 0.00012 -3.14151 3.14125 -0.00031 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00005 0.00003 0.00002 -0.00002 0.00002 -0.00001 0.00004 -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00013 -0.00001 -0.00013 -0.00019 0.00002 -0.00019 0.00002 -0.00000 0.00012 0.00015 0.00016 0.00001 0.00002 0.00050 0.00052 0.00052 0.00026 0.00028 0.00028 -0.00002 -0.00002 0.00018 0.00018 0.00002 0.00001 0.00003 0.00004 0.00000 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00005 0.00003 0.00002 -0.00002 0.00002 -0.00001 0.00004 -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00013 -0.00001 -0.00013 -0.00019 0.00002 -0.00019 0.00002 -0.00000 0.00012 0.00015 0.00016 0.00001 0.00002 0.00050 0.00052 0.00052 0.00026 0.00028 0.00028 -0.00002 -0.00002 0.00018 0.00018 0.00002 0.00001 0.00003 0.00004 2.03898 2.60989 2.57701 2.65772 2.86288 2.74393 2.58420 2.44161 2.26443 2.25771 2.06074 2.06086 2.05693 2.52684 1.81835 2.28412 2.12370 1.87537 1.88885 2.19511 2.19923 2.24252 1.83991 2.20075 1.83199 2.07172 2.11750 2.09397 1.92369 1.92420 1.89410 1.90648 1.90757 1.90763 1.98866 2.06268 2.23184 1.87872 -3.14146 0.00033 -0.00002 -3.14142 -0.00200 3.14155 3.13973 0.00009 -0.00007 3.14133 -0.00016 -3.14139 -3.14153 0.00043 2.09853 -2.07863 0.01014 -1.04540 1.06063 -3.13379 -0.00015 3.14148 -3.13984 0.00178 0.00013 -3.14150 3.14128 -0.00028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000677 0.000161 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.918442e-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 6 6 7 7 7 13 14 2 3 4 5 6 7 13 13 11 12 8 9 10 14 15 1.079 1.3811 1.3637 1.4064 1.515 1.452 1.3675 1.2921 1.1983 1.1947 1.0905 1.0906 1.0885 1.3372 0.9622 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 13 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 14 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 15 130.8735 121.6769 107.4496 108.224 125.7692 126.0068 128.485 105.4194 126.0955 104.9652 118.7011 121.3237 119.9751 110.2192 110.247 108.5248 109.2332 109.2963 109.2996 113.9418 118.1832 127.875 107.6432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 13 13 13 1 1 7 7 3 3 4 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 13 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 5 6 5 6 7 13 7 13 13 13 11 12 11 12 8 9 10 8 9 10 5 14 5 14 4 14 15 -179.9919 0.0261 -0.0007 -179.9826 -0.104 179.9966 179.9038 0.0044 -0.0036 179.9783 -0.0178 -179.9979 -179.9966 0.0233 120.2082 -119.1267 0.5511 -59.9118 60.7533 -179.569 -0.0072 179.9945 -179.9097 0.092 0.0067 -179.9952 179.9802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.078982 0.000000 1.381092 2.240966 0.000000 1.363715 2.137592 2.212844 0.000000 2.258368 3.318979 1.406391 2.230122 0.000000 2.578486 3.001304 1.514978 3.682450 2.603504 0.000000 2.536263 2.842331 3.634978 1.452025 3.617941 5.055533 0.000000 3.233454 3.587146 4.207227 2.095725 4.010137 5.644279 1.090496 0.000000 3.228278 3.578480 4.204459 2.096115 4.012507 5.639486 1.090557 1.778203 0.000000 2.646763 2.510646 3.962404 2.073036 4.292878 5.216400 1.088485 1.777208 1.777295 0.000000 2.898556 2.875270 2.339805 4.207674 3.647042 1.198286 5.424926 6.073402 6.066025 5.343362 0.000000 3.639786 4.176177 2.367377 4.570901 2.965191 1.194732 6.001932 6.527610 6.524364 6.283511 2.072155 0.000000 2.172883 3.203747 2.141451 1.367490 1.292050 3.611083 2.513565 2.841694 2.847225 3.368255 4.469376 4.183175 0.000000 3.434166 4.399595 3.458267 2.320610 2.361939 4.887077 2.854459 2.868512 2.880549 3.906433 5.795527 5.325031 1.337155 0.000000 4.038542 5.072101 3.743979 3.111000 2.424224 5.026295 3.804277 3.795035 3.806530 4.840704 6.056250 5.248614 1.869172 0.962227 0.000000 4.0380867 1.8237910 1.2663923 1 -366.187027698 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=720086814. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.18D-14 2.08D-09 XBig12= 3.71D+01 2.80D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.18D-14 2.08D-09 XBig12= 4.81D+00 3.92D-01. 45 vectors produced by pass 2 Test12= 1.18D-14 2.08D-09 XBig12= 1.10D-01 4.88D-02. 45 vectors produced by pass 3 Test12= 1.18D-14 2.08D-09 XBig12= 1.28D-03 7.19D-03. 45 vectors produced by pass 4 Test12= 1.18D-14 2.08D-09 XBig12= 1.13D-05 4.90D-04. 45 vectors produced by pass 5 Test12= 1.18D-14 2.08D-09 XBig12= 8.43D-08 2.81D-05. 43 vectors produced by pass 6 Test12= 1.18D-14 2.08D-09 XBig12= 5.55D-10 2.15D-06. 14 vectors produced by pass 7 Test12= 1.18D-14 2.08D-09 XBig12= 3.32D-12 2.11D-07. 3 vectors produced by pass 8 Test12= 1.18D-14 2.08D-09 XBig12= 1.96D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 330 with 48 vectors. Isotropic polarizability for W= 0.000000 91.21 Bohr**3. 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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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 O 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 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 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|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 O 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 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10450 0.88455 0.18683 0.23441 0.21026 0.76540 0.45621 0.52323 0.48338 0.44964 0.26909 0.20255 0.18617 -0.04376 0.03992 0.04643 0.02234 0.01499 0.01333 0.02430 0.01557 0.01022 0.26968 0.48360 0.02855 -0.06403 0.00579 0.00730 0.01232 1.10446 0.88476 0.20220 0.22665 0.20098 0.75092 0.49782 0.52236 0.49007 0.47941 0.32514 0.20159 0.16630 0.12245 -0.03082 -0.03478 -0.04756 0.02241 0.01721 0.01759 0.00987 0.01152 1.09526 0.89609 0.28271 0.25718 0.26278 0.84906 0.64107 0.59417 0.60248 0.62051 0.47585 0.34245 0.36401 -0.18353 -0.05055 -0.02518 -0.02668 0.00733 0.00596 0.01181 0.00696 0.00656 1.09560 0.89563 0.23569 0.28516 0.24835 0.88001 0.54319 0.62505 0.57165 0.80358 0.38138 0.37137 0.34177 -0.06242 -0.02959 -0.00671 -0.03044 0.00848 0.00371 0.00854 0.00726 0.00904 1.13273 0.85407 0.09207 0.18686 0.18151 0.67007 0.19970 0.37381 0.36701 0.45226 0.07955 0.18007 0.17484 0.05851 -0.00216 0.02266 0.00527 0.01240 0.00795 0.01390 0.01156 0.00913 1.10433 0.88497 0.21926 0.18693 0.23243 0.73733 0.52680 0.46598 0.54755 0.48573 0.29525 0.17576 0.33992 0.13823 0.00135 -0.00906 0.01217 0.01109 0.00423 0.01343 0.01712 0.01433 0.27118 0.47634 0.03035 -0.01243 0.00535 0.00589 0.01053 0.27120 0.47643 0.02969 -0.01284 0.01326 0.00333 0.00518 0.27118 0.48192 0.04420 0.00737 0.00485 0.00662 0.01070 0.26253 0.56019 0.20644 -0.03569 0.00201 0.00311 0.00850 0.26247 0.56208 0.18622 0.03928 0.00194 0.00897 0.00309 1.10451 0.88486 0.20340 0.22463 0.19823 0.76481 0.49046 0.50212 0.47893 0.25825 0.17909 0.12599 0.03457 0.01145 0.04683 0.05501 0.13741 0.04173 0.03705 0.05014 0.03319 0.02413 1.08447 0.90874 0.35717 0.33101 0.28868 0.98888 0.74709 0.70519 0.63514 0.82804 0.56976 0.49053 0.38971 -0.05000 0.01283 -0.01769 0.00972 0.00235 0.00337 0.00364 0.00300 0.00146 0.26339 0.34734 -0.00164 -0.02096 0.01846 0.02589 0.02142 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H C N N B C H H H H H C O H -0.099556 0.256795 -0.140547 -0.036282 -0.186320 -0.083778 -0.405129 0.212791 0.213759 0.173169 -0.007090 -0.064054 0.113214 -0.293091 0.346117 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 13 14 C C N N B C C O 0.157239 -0.140547 -0.036282 -0.186320 -0.154922 0.194590 0.113214 0.053026 0.00000 78.750 -25.963 102.449 21.780 -5.303 92.417 73.129 -18.371 93.312 14.860 -0.762 84.838 -6.9776 -0.0006 0.0003 0.0004 11.4964 17.6899 67.4344 145.0836 213.3720 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 67.2273 145.0753 213.3617 242.9098 283.5245 299.9825 388.2574 431.0971 509.6219 612.9099 661.1782 669.1279 744.5003 830.5314 844.7473 866.7879 995.7196 1012.7847 1084.3429 1154.9506 1174.0381 1206.9813 1234.3933 1288.1166 1339.3806 1439.6762 1461.6462 1486.8456 1512.6926 1520.9817 1592.3258 1662.8122 2558.0841 2638.1018 3071.8693 3150.4584 3176.5503 3275.6443 3880.0938 1.0690 2.7508 4.3052 2.3924 3.3816 2.0699 1.1302 1.5723 3.0415 4.4898 3.4796 6.8534 9.1128 1.4488 1.9305 2.4194 1.4236 4.9139 1.5675 1.3141 1.3021 2.0998 1.5059 2.7538 4.4720 4.6851 1.2605 1.0360 1.5549 2.3812 4.0512 9.3364 1.0585 1.1256 1.0331 1.1063 1.1051 1.0997 1.0654 0.0028 0.0341 0.1155 0.0832 0.1602 0.1097 0.1004 0.1722 0.4654 0.9937 0.8962 1.8079 2.9760 0.5888 0.8117 1.0710 0.8316 2.9697 1.0859 1.0328 1.0574 1.8023 1.3519 2.6921 4.7267 5.7213 1.5866 1.3494 2.0963 3.2456 6.0520 15.2096 4.0812 4.6155 5.7437 6.4696 6.5702 6.9519 9.4506 0.0033 3.2502 0.1558 0.0994 8.5998 14.6606 113.5253 14.0411 14.0211 17.5137 9.5307 44.8340 23.0081 26.2646 20.5785 25.6983 43.9183 6.5289 72.1109 0.1354 64.6127 178.9964 57.9892 17.3365 87.5154 24.1325 10.2083 14.4994 72.7722 61.3564 145.9950 528.2750 237.1211 180.4902 37.1029 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