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 0 0 130.8767 AuxInfo=1/0/N:7,1,15,3,13,6,5,4,16,14/CRV:2.3,3.3,4.3,5.3,7.2,9.1/rA:17nC3HC3NN2BCHHHHHC3OC3O1H/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;s15;s15;/rC:2.6594,1.5381,1.0691;2.7434,2.174,1.9368;3.1025,.2467,.8474;2.0337,1.9549,-.0625;2.7395,-.1243,-.4535;3.8542,-.6298,1.8345;1.4414,3.255,-.3283;.468,3.1261,-.8016;1.3086,3.7757,.618;2.0928,3.8407,-.9784;4.1037,-.1911,2.9203;4.1926,-1.736,1.5406;2.1313,.9032,-.932;1.5423,.9626,-2.1654;2.2016,1.6355,-3.1419;3.2083,2.2525,-2.9862;1.6478,1.524,-4.0795; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=OCHO_H-NBO.log nprocshared=64 mem=60GB oldchk=/ccc/work/cont003/gen7343/zoubritl/NCNLP/OCHO_H/Reactant/OCHO_H.chk chk=OCHO_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 OCHO_H NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "OCHO_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 6 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 1 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0.000000 1.079001 0.000000 1.383208 2.242801 0.000000 1.358583 2.132800 2.210922 0.000000 2.255718 3.315940 1.400661 2.230176 0.000000 2.590938 3.017506 1.519032 3.686866 2.594819 0.000000 2.526678 2.827448 3.632038 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-0.00916 -0.01462 0.01381 0.02739 -0.14531 -0.04078 0.36908 -0.30979 -0.00016 0.01747 0.00097 -0.00357 0.01072 0.05718 -1.50224 -0.28773 4.48553 -2.20941 0.00034 -0.00152 -0.00015 -0.00001 -0.00049 -0.00113 0.00801 -0.01628 -0.00613 0.00321 -0.00001 0.00036 0.00017 -0.00047 0.00089 0.00146 -0.00765 0.02479 -0.00321 -0.00086 0.00114 -0.00434 -0.00007 0.00121 -0.00220 -0.00017 0.00234 0.00727 -0.01086 0.00320 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 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 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 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 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 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 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10450 0.88454 0.18455 0.23771 0.20978 0.76621 0.45359 0.52876 0.48188 0.44896 0.28909 0.19804 0.16505 -0.05081 0.04495 0.04043 0.03222 0.01677 0.01343 0.02498 0.01358 0.00957 0.26947 0.48230 0.02521 -0.07051 0.00566 0.00775 0.01190 1.10446 0.88475 0.19757 0.22676 0.20608 0.75123 0.49158 0.52225 0.49895 0.48456 0.35317 0.19234 0.15033 0.10152 -0.01783 -0.03396 -0.09040 0.02391 0.01527 0.01887 0.00937 0.01061 1.09528 0.89606 0.28425 0.25538 0.26087 0.85271 0.64326 0.59113 0.59872 0.61153 0.49608 0.32857 0.34006 -0.20751 -0.05931 -0.02996 -0.03726 0.00735 0.00695 0.01242 0.00650 0.00630 1.09565 0.89557 0.22663 0.29218 0.24609 0.88884 0.52668 0.63774 0.56888 0.81075 0.38038 0.36214 0.29883 -0.06024 -0.02460 -0.01328 -0.04581 0.00809 0.00404 0.01032 0.00743 0.00881 1.13275 0.85406 0.07346 0.19308 0.19247 0.67237 0.16452 0.38605 0.38699 0.45673 0.07058 0.18768 0.17078 0.06388 -0.00024 0.02390 0.00051 0.01374 0.00732 0.01511 0.01033 0.00801 1.10433 0.88494 0.22237 0.18478 0.23194 0.73683 0.53172 0.46242 0.54695 0.50061 0.30661 0.17285 0.35053 0.12750 0.00577 -0.01485 0.00381 0.00857 0.00866 0.01254 0.01491 0.01505 0.27088 0.47515 0.02733 -0.01534 0.01186 0.00327 0.00672 0.27084 0.47879 0.04066 0.01122 0.00514 0.00590 0.01115 0.27088 0.46704 0.01785 -0.00006 0.00760 0.00587 0.00833 0.26260 0.55987 0.20305 -0.03632 0.00146 0.00332 0.00888 0.26247 0.56116 0.18056 0.04105 0.00173 0.00942 0.00290 1.10446 0.88490 0.20865 0.22726 0.19237 0.75819 0.50185 0.50419 0.47202 0.28258 0.21953 0.11737 -0.00549 0.14846 0.08172 0.05374 0.08888 0.04284 0.03314 0.04949 0.02695 0.02363 1.08451 0.90868 0.34395 0.35436 0.27244 0.99860 0.72793 0.74460 0.61367 0.82093 0.52848 0.56345 0.32307 -0.15521 -0.03520 -0.02978 -0.03751 0.00306 0.00561 0.00237 0.00216 0.00229 1.10485 0.88454 0.22092 0.17270 0.21294 0.78870 0.46327 0.40927 0.50351 0.41936 0.11368 0.16678 0.19054 0.04033 0.02792 0.00708 0.01819 0.02579 0.06885 0.03236 0.04000 0.02687 1.08457 0.90868 0.30140 0.29118 0.37140 1.01113 0.63646 0.62088 0.76181 0.86190 0.35526 0.44520 0.58375 -0.00436 -0.00613 0.00210 0.00546 0.00223 0.00296 0.00119 0.00548 0.00593 0.26897 0.48737 0.03061 -0.01662 0.00612 0.00284 0.01298 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C H C N N B C H H H H H C O C O H -0.097781 0.268211 -0.101367 0.040635 -0.125125 -0.084080 -0.418848 0.220133 0.176303 0.222481 -0.002860 -0.059288 -0.016725 -0.042485 0.061547 -0.248479 0.207726 -0.00000 alpha 32 33 34 35 36 37 38 39 40 41 O O O O O V V V V V -0.414993 -0.407441 -0.379230 -0.378307 -0.330927 0.007474 0.037209 0.040756 0.050848 0.060353 0.953777 2.286366 1.836824 1.677291 1.335431 0.910081 0.308918 1.684155 0.148819 0.150879 4.777685861096D+02 -3.6714 4.9433 -0.1873 6.1603 -78.3944 -48.7525 -53.3106 4.7654 4.8286 2.5852 -18.2419 11.4000 6.8419 4.7654 4.8286 2.5852 -526.2256 -169.4999 53.6593 -148.8865 -73.4356 55.9442 -161.0634 -61.9612 43.2655 23.9828 -2836.9011 -965.6095 -1013.5822 -460.9458 220.2509 -377.3510 304.3924 97.1077 259.3088 -663.7544 -731.5096 -386.3230 196.9960 105.9349 -164.7838 GINC-IRENE3323 ZOUBRITL 2021-03-15T00:00:00.000 0 OCHO_H NBO 0 1 Version=ES64L-G16RevC.01 HF=-479.5024887 RMSD=2.983e-09 Dipole=-1.4444364,1.9448248,-0.0736705 Quadrupole=-13.5624023,8.4756039,5.0867984,3.5429509,3.5899725,1.9220285 PG=C01 [X(C5H7B1N2O2)] 0 2.6593962289 1.5381024052 1.069126666 0 2.743375636 2.1739852434 1.9367926836 0 3.1025073629 0.2466786153 0.8474488051 0 2.0337251676 1.9548519562 -0.0625102402 0 2.7394855041 -0.1242619701 -0.453500151 0 3.8541833964 -0.629759496 1.8345134879 0 1.4414433605 3.2550159558 -0.3283363285 0 0.4679695131 3.126087757 -0.8015606763 0 1.3086038529 3.775665276 0.6180194537 0 2.0928341679 3.8407204799 -0.9783649403 0 4.1037126485 -0.1911236057 2.9203329959 0 4.19260962 -1.7359953561 1.540567914 0 2.1312695279 0.9031930414 -0.932031112 0 1.5422604622 0.962562917 -2.1653586895 0 2.2015824445 1.6355256707 -3.1419358535 0 3.2083467318 2.2524601727 -2.9862327224 0 1.6477962748 1.5240456273 -4.0794846225 Gaussian 16 GINC-IRENE3533 ZOUBRITL OCHO_H ES64L-G16RevC.01 12-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=8 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,chelpg) optcyc=300 scfcyc=300 130.8767 0 1 AuxInfo=1/0/N:7,1,15,3,13,6,5,4,16,14/CRV:2.3,3.3,4.3,5.3,7.2,9.1/rA:17nC3HC3NN2BCHHHHHC3OC3O1H/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;s15;s15;/rC:2.6823,1.6417,1.0826;2.8093,2.1964,1.9998;3.1249,.38,.7181;1.9983,2.1479,.0284;2.6921,.1288,-.5862;3.9399,-.5746,1.574;1.3287,3.4348,-.0444;1.0067,3.6067,-1.0706;.4554,3.4487,.6095;2.0155,4.23,.2465;4.2516,-.2415,2.6819;4.2697,-1.6442,1.1577;2.035,1.1885,-.9524;1.4022,1.3981,-2.2175;2.2613,1.1268,-3.2322;3.3975,.7599,-2.9351;1.8007,1.2797,-4.2228; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=OCHO_H.log nprocshared=64 mem=60GB chk=OCHO_H.chk # opt=maxstep=8 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=8,18=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=8,18=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=8,18=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 OCHO_H Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 4 4 5 6 6 7 7 7 13 14 15 15 2 3 4 5 6 7 13 13 11 12 8 9 10 14 15 16 17 1.0794 1.3858 1.3548 1.397 1.5192 1.4525 1.3726 1.2995 1.1982 1.1942 1.0892 1.091 1.0902 1.43 1.357 1.2303 1.1031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 13 14 14 16 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 14 15 15 15 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 15 16 17 17 130.8258 121.91 107.2641 108.0807 126.5237 125.3955 127.0733 106.3385 126.572 105.8497 119.0728 120.9664 119.9608 108.8644 110.5019 110.0216 109.0291 108.8166 109.5741 112.4667 121.1884 126.3446 110.6079 117.632 112.2947 130.0733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 13 13 14 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 14 14 15 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 15 15 16 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 16 17 17 -179.9153 0.0301 -0.0524 179.893 -1.4026 179.9913 178.7196 0.1136 -0.0336 -179.9798 0.0271 -179.9942 179.9634 -0.0579 171.355 -68.9345 52.193 -10.3107 109.3998 -129.4727 -0.1437 -179.9701 -178.7588 1.4148 0.1091 179.9248 129.448 -50.3529 0.0023 179.9996 179.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 27 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00616 0.01048 0.01217 0.01696 0.02237 0.02300 0.02601 0.03567 0.03679 0.05070 0.05566 0.07503 0.07909 0.14999 0.15816 0.15932 0.15981 0.16120 0.16428 0.16982 0.22308 0.23580 0.23962 0.24798 0.24886 0.25092 0.27146 0.29479 0.30445 0.32079 0.34230 0.34767 0.34961 0.35280 0.36074 0.38284 0.39946 0.43027 0.45482 0.50305 0.55305 0.61833 0.64427 0.94635 -2.63796524e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.03902 2.61388 2.56735 2.64686 2.87055 2.74621 2.58524 2.43077 2.26268 2.25559 2.05990 2.05651 2.06136 2.58523 2.56425 2.25062 2.06846 2.28387 2.12337 1.87595 1.88924 2.20566 2.18829 2.23255 1.83462 2.21499 1.83024 2.07262 2.11182 2.09874 1.91513 1.89517 1.92411 1.90191 1.91569 1.91156 1.99467 2.10475 2.18173 2.05008 2.18162 1.89664 2.20485 -3.13991 0.00155 0.00395 -3.13778 0.03983 3.13500 -3.10378 -0.00860 0.00268 -3.13878 0.00048 -3.14150 -3.14127 -0.00007 -2.36398 -0.28687 1.80731 0.83367 2.91078 -1.27822 0.01120 3.08753 3.10699 -0.09986 -0.00864 -3.08164 1.40791 -1.80632 -0.09168 3.06214 -3.12722 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00004 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00003 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00007 0.00006 -0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00005 0.00003 -0.00006 0.00003 0.00008 -0.00012 -0.00001 0.00005 -0.00004 0.00006 0.00003 -0.00005 0.00002 0.00003 -0.00005 -0.00004 -0.00013 -0.00041 0.00000 -0.00035 0.00007 -0.00000 0.00008 0.00008 0.00008 -0.00002 -0.00001 0.00096 0.00104 0.00088 0.00046 0.00054 0.00037 -0.00008 -0.00006 0.00033 0.00035 0.00005 0.00003 -0.00001 0.00001 0.00012 0.00012 0.00001 0.00002 0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00002 -0.00002 0.00005 -0.00005 0.00004 0.00001 0.00000 -0.00004 0.00004 0.00003 -0.00001 0.00001 -0.00000 -0.00004 -0.00003 -0.00002 0.00003 -0.00012 0.00018 0.00001 -0.00000 0.00000 -0.00002 -0.00008 0.00003 0.00005 0.00004 0.00005 0.00006 0.00007 -0.00014 -0.00004 -0.00016 -0.00006 -0.00003 -0.00005 -0.00004 -0.00002 -0.00002 -0.00000 -0.00002 -0.00002 0.00016 -0.00014 -0.00015 0.00004 0.00004 0.00024 0.00014 0.00034 -0.00001 -0.00022 -0.00045 -0.00023 -0.00017 -0.00018 -0.00001 0.00001 0.00003 0.00001 -0.00003 -0.00000 -0.00002 -0.00004 0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00007 0.00001 -0.00001 -0.00001 -0.00002 0.00004 -0.00004 -0.00003 0.00007 -0.00001 -0.00002 0.00005 0.00002 -0.00004 0.00005 -0.00001 0.00001 -0.00001 -0.00008 0.00006 -0.00004 0.00006 0.00000 0.00005 -0.00004 0.00004 -0.00005 -0.00002 0.00007 0.00007 0.00000 0.00001 -0.00005 -0.00055 -0.00004 -0.00051 0.00001 -0.00003 0.00003 0.00004 0.00006 -0.00004 -0.00002 0.00094 0.00101 0.00104 0.00032 0.00039 0.00041 -0.00004 0.00018 0.00047 0.00069 0.00004 -0.00019 -0.00046 -0.00022 -0.00005 -0.00006 -0.00001 2.03903 2.61391 2.56735 2.64684 2.87055 2.74620 2.58521 2.43081 2.26269 2.25559 2.05989 2.05651 2.06135 2.58521 2.56431 2.25063 2.06845 2.28386 2.12334 1.87598 1.88920 2.20563 2.18836 2.23254 1.83460 2.21504 1.83026 2.07258 2.11188 2.09873 1.91514 1.89516 1.92403 1.90197 1.91565 1.91163 1.99467 2.10480 2.18169 2.05012 2.18157 1.89661 2.20492 -3.13984 0.00155 0.00396 -3.13783 0.03927 3.13496 -3.10428 -0.00859 0.00265 -3.13875 0.00052 -3.14144 -3.14131 -0.00008 -2.36303 -0.28586 1.80835 0.83399 2.91117 -1.27781 0.01117 3.08771 3.10747 -0.09918 -0.00859 -3.08182 1.40745 -1.80654 -0.09173 3.06208 -3.12723 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.001444 0.000373 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.204742e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 4 4 5 6 6 7 7 7 13 14 15 15 2 3 4 5 6 7 13 13 11 12 8 9 10 14 15 16 17 1.079 1.3832 1.3586 1.4007 1.519 1.4532 1.3681 1.2863 1.1974 1.1936 1.0901 1.0883 1.0908 1.368 1.3569 1.191 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 13 14 14 16 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 14 15 15 15 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 15 16 17 17 130.8561 121.6599 107.4839 108.2453 126.3751 125.3796 127.9158 105.1158 126.9096 104.8653 118.7524 120.9986 120.249 109.7286 108.585 110.2433 108.9714 109.761 109.5246 114.2861 120.5933 125.0037 117.4609 124.9979 108.6692 126.3288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 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 14 14 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 15 15 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 16 17 -179.9034 0.0888 0.2262 -179.7815 2.282 179.6223 -177.8332 -0.4929 0.1537 -179.8386 0.0275 -179.9947 -179.9816 -0.0038 -135.4458 -16.4364 103.5514 47.766 166.7754 -73.2369 0.6418 176.9024 178.0177 -5.7218 -0.4948 -176.5647 80.6673 -103.4946 -5.2527 175.4475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 1 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.8767 AuxInfo=1/0/N:7,1,15,3,13,6,5,4,16,14/CRV:2.3,3.3,4.3,5.3,7.2,9.1/rA:17nC3HC3NN2BCHHHHHC3OC3O1H/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;s15;s15;/rC:2.6823,1.6417,1.0826;2.8094,2.1964,1.9998;3.1249,.38,.7181;1.9983,2.148,.0284;2.692,.1288,-.5862;3.9399,-.5746,1.574;1.3287,3.4349,-.0444;1.0067,3.6068,-1.0706;.4554,3.4487,.6095;2.0155,4.23,.2465;4.2516,-.2416,2.6819;4.2697,-1.6442,1.1577;2.035,1.1885,-.9524;1.4021,1.3981,-2.2175;2.2613,1.1268,-3.2322;3.3975,.7599,-2.9351;1.8007,1.2797,-4.2228; 0.000000 1.079385 0.000000 1.385844 2.245331 0.000000 1.354781 2.132238 2.206898 0.000000 2.252509 3.312999 1.396974 2.221736 0.000000 2.595136 3.022817 1.519231 3.683833 2.591945 0.000000 2.513535 2.811569 3.624884 1.452527 3.616981 5.051043 0.000000 3.362369 3.829653 4.254181 2.078296 3.895066 5.751620 1.089215 0.000000 2.906598 3.007060 4.068776 2.100050 4.177832 5.409131 1.091013 1.775279 0.000000 2.800527 2.799959 4.034280 2.093490 4.239240 5.343149 1.090199 1.772267 1.782082 0.000000 2.926992 2.913578 2.347911 4.222364 3.640061 1.198162 5.430700 6.278603 5.685472 5.561137 0.000000 3.650006 4.194246 2.366719 4.562347 2.945101 1.194245 5.990959 6.571559 6.386503 6.357510 2.071476 0.000000 2.183042 3.214192 2.152204 1.372591 1.299540 3.622111 2.523826 2.630500 3.169137 3.269357 4.490766 4.179787 0.000000 3.548060 4.516964 3.552744 2.441680 2.436465 4.970634 2.979273 2.519867 3.618432 3.803551 5.900228 5.373161 1.430000 0.000000 4.365720 5.368222 4.111906 3.426868 2.860565 5.367634 4.044637 3.520901 4.838504 4.668165 6.388295 5.566240 2.291790 1.356986 0.000000 4.175035 5.173257 3.682992 3.559034 2.532496 4.733654 4.448752 4.158903 5.333797 4.906533 5.769228 4.826188 2.443565 2.214392 1.230269 0.000000 5.390285 6.370087 5.193733 4.343451 3.917145 6.451136 4.725091 3.997716 5.464909 5.359573 7.483072 6.602647 3.280011 2.047935 1.103114 2.116074 0.000000 2.0069882 1.2605767 0.8322132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.8767 AuxInfo=1/0/N:7,1,15,3,13,6,5,4,16,14/CRV:2.3,3.3,4.3,5.3,7.2,9.1/rA:17nC3HC3NN2BCHHHHHC3OC3O1H/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;s15;s15;/rC:2.6594,1.5381,1.0691;2.7434,2.174,1.9368;3.1025,.2467,.8474;2.0337,1.9549,-.0625;2.7395,-.1243,-.4535;3.8542,-.6298,1.8345;1.4414,3.255,-.3283;.468,3.1261,-.8016;1.3086,3.7757,.618;2.0928,3.8407,-.9784;4.1037,-.1911,2.9203;4.1926,-1.736,1.5406;2.1313,.9032,-.932;1.5423,.9626,-2.1654;2.2016,1.6355,-3.1419;3.2083,2.2525,-2.9862;1.6478,1.524,-4.0795; 0.000000 1.079001 0.000000 1.383208 2.242801 0.000000 1.358583 2.132800 2.210922 0.000000 2.255718 3.315940 1.400661 2.230176 0.000000 2.590938 3.017506 1.519032 3.686866 2.594819 0.000000 2.526678 2.827448 3.632038 1.453234 3.622168 5.058727 0.000000 3.289912 3.685451 4.236864 2.090354 3.980666 5.702782 1.090053 0.000000 2.652325 2.522521 3.965410 2.074677 4.290106 5.231405 1.088261 1.773083 0.000000 3.132932 3.420432 4.155740 2.097328 4.051509 5.567749 1.090824 1.783857 1.779801 0.000000 2.916031 2.900277 2.343274 4.217513 3.639826 1.197360 5.432993 6.170495 5.371098 5.958124 0.000000 3.645918 4.188702 2.366376 4.566508 2.947128 1.193605 5.997659 6.557314 6.288640 6.469454 2.073230 0.000000 2.164870 3.196832 2.130930 1.368053 1.286306 3.601686 2.524159 2.779362 3.366086 2.938144 4.464165 4.162714 0.000000 3.470034 4.442732 3.467545 2.376583 2.354781 4.886661 2.939414 2.773966 3.964257 3.161626 5.810016 5.295324 1.368047 0.000000 4.236996 5.135851 4.319230 3.100485 3.257895 5.712062 3.334202 3.271780 4.417564 3.091238 6.611040 6.103866 2.329149 1.356940 0.000000 4.154226 4.945557 4.327987 3.164879 3.504764 5.653662 3.345367 3.611881 4.349691 2.792574 6.454479 6.112976 2.683349 2.261308 1.190977 0.000000 5.247069 6.149659 5.293630 4.058401 4.129948 6.669512 4.136418 3.834490 5.220286 3.896407 7.613854 6.977746 3.244329 1.997568 1.094580 2.039879 0.000000 2.5610481 1.0448390 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-0.01628 -0.00613 0.00321 -0.00001 0.00036 0.00017 -0.00047 0.00089 0.00146 -0.00765 0.02479 -0.00321 -0.00086 0.00114 -0.00434 -0.00007 0.00121 -0.00220 -0.00017 0.00234 0.00727 -0.01086 0.00320 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 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 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 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 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 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 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10450 0.88454 0.18455 0.23771 0.20978 0.76620 0.45359 0.52876 0.48188 0.44896 0.28909 0.19804 0.16505 -0.05081 0.04495 0.04043 0.03222 0.01677 0.01343 0.02498 0.01358 0.00957 0.26947 0.48230 0.02521 -0.07051 0.00566 0.00775 0.01190 1.10446 0.88475 0.19757 0.22676 0.20608 0.75123 0.49158 0.52225 0.49895 0.48456 0.35317 0.19234 0.15033 0.10152 -0.01783 -0.03396 -0.09040 0.02391 0.01527 0.01887 0.00937 0.01061 1.09528 0.89606 0.28425 0.25538 0.26087 0.85271 0.64326 0.59113 0.59872 0.61153 0.49608 0.32857 0.34006 -0.20751 -0.05931 -0.02996 -0.03726 0.00735 0.00695 0.01242 0.00650 0.00630 1.09565 0.89557 0.22663 0.29218 0.24609 0.88884 0.52668 0.63774 0.56888 0.81075 0.38038 0.36214 0.29883 -0.06024 -0.02460 -0.01328 -0.04581 0.00809 0.00404 0.01032 0.00743 0.00881 1.13275 0.85406 0.07346 0.19308 0.19247 0.67237 0.16452 0.38605 0.38699 0.45673 0.07058 0.18768 0.17078 0.06388 -0.00024 0.02390 0.00051 0.01374 0.00732 0.01511 0.01033 0.00801 1.10433 0.88494 0.22237 0.18478 0.23194 0.73683 0.53172 0.46242 0.54695 0.50061 0.30661 0.17285 0.35053 0.12750 0.00577 -0.01485 0.00381 0.00857 0.00866 0.01254 0.01491 0.01505 0.27088 0.47515 0.02733 -0.01534 0.01186 0.00327 0.00672 0.27084 0.47879 0.04066 0.01122 0.00514 0.00590 0.01115 0.27088 0.46704 0.01785 -0.00006 0.00760 0.00587 0.00833 0.26260 0.55987 0.20305 -0.03632 0.00146 0.00332 0.00888 0.26247 0.56116 0.18056 0.04105 0.00173 0.00942 0.00290 1.10446 0.88490 0.20865 0.22726 0.19237 0.75819 0.50185 0.50419 0.47202 0.28258 0.21953 0.11737 -0.00549 0.14846 0.08172 0.05374 0.08888 0.04284 0.03314 0.04949 0.02695 0.02363 1.08451 0.90868 0.34395 0.35436 0.27244 0.99860 0.72793 0.74460 0.61367 0.82093 0.52848 0.56345 0.32307 -0.15521 -0.03520 -0.02978 -0.03751 0.00306 0.00561 0.00237 0.00216 0.00229 1.10485 0.88454 0.22092 0.17270 0.21294 0.78870 0.46327 0.40927 0.50351 0.41936 0.11368 0.16678 0.19054 0.04033 0.02792 0.00708 0.01819 0.02579 0.06885 0.03236 0.04000 0.02687 1.08457 0.90868 0.30140 0.29118 0.37140 1.01113 0.63646 0.62089 0.76181 0.86190 0.35526 0.44520 0.58375 -0.00436 -0.00613 0.00210 0.00546 0.00223 0.00296 0.00119 0.00548 0.00593 0.26897 0.48737 0.03061 -0.01662 0.00612 0.00284 0.01298 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C H C N N B C H H H H H C O C O H -0.097781 0.268211 -0.101367 0.040635 -0.125125 -0.084080 -0.418848 0.220133 0.176303 0.222480 -0.002860 -0.059288 -0.016725 -0.042485 0.061547 -0.248479 0.207726 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 32 33 34 35 36 37 38 39 40 41 O O O O O V V V V V -0.414993 -0.407441 -0.379230 -0.378307 -0.330927 0.007474 0.037209 0.040756 0.050848 0.060353 0.953777 2.286366 1.836827 1.677287 1.335431 0.910081 0.308919 1.684155 0.148819 0.150879 4.777685860844D+02 -3.6714 4.9433 -0.1873 6.1604 -78.3944 -48.7525 -53.3106 4.7654 4.8286 2.5852 -18.2419 11.4000 6.8419 4.7654 4.8286 2.5852 -526.2256 -169.4999 53.6593 -148.8865 -73.4356 55.9442 -161.0634 -61.9612 43.2655 23.9828 -2836.9011 -965.6095 -1013.5822 -460.9458 220.2509 -377.3510 304.3924 97.1077 259.3088 -663.7544 -731.5096 -386.3230 196.9960 105.9349 -164.7838 0 -479.5024887 4.673E-9 1.364E-5 -13.5624042,8.4756052,5.086799,3.542953,3.5899725,1.9220295 C01 [X(C5H7B1N2O2)] -1.4444367 1.9448253 -0.0736704 -0.000001495 -0.000001725 -0.000004544 0.000007671 0.000004819 0.000001352 0.000004173 -0.000019003 -0.000002217 0.000008857 0.000003356 -0.000031486 0.000008588 -0.000012601 0.000014683 -0.000000981 -0.000002761 -0.000004728 -0.000005252 0.000011168 0.000023951 0.000007981 0.000002617 -0.000000600 0.000004318 -0.000005237 0.000004106 -0.000000285 -0.000007771 -0.000008184 0.000001796 -0.000001468 -0.000002463 -0.000000821 -0.000004331 -0.000001154 -0.000030293 0.000031333 0.000008038 -0.000004718 -0.000017512 0.000033402 0.000000609 0.000018211 -0.000048175 0.000008738 0.000003449 0.000012213 -0.000008886 -0.000002545 0.000005807 130.8767 AuxInfo=1/0/N:7,1,15,3,13,6,5,4,16,14/CRV:2.3,3.3,4.3,5.3,7.2,9.1/rA:17nC3HC3NN2BCHHHHHC3OC3O1H/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;s15;s15;/rC:2.6594,1.5381,1.0691;2.7434,2.174,1.9368;3.1025,.2467,.8474;2.0337,1.9549,-.0625;2.7395,-.1243,-.4535;3.8542,-.6298,1.8345;1.4414,3.255,-.3283;.468,3.1261,-.8016;1.3086,3.7757,.618;2.0928,3.8407,-.9784;4.1037,-.1911,2.9203;4.1926,-1.736,1.5406;2.1313,.9032,-.932;1.5423,.9626,-2.1654;2.2016,1.6355,-3.1419;3.2083,2.2525,-2.9862;1.6478,1.524,-4.0795; Gaussian 16 GINC-IRENE3533 ZOUBRITL OCHO_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 0 0 130.8767 AuxInfo=1/0/N:7,1,15,3,13,6,5,4,16,14/CRV:2.3,3.3,4.3,5.3,7.2,9.1/rA:17nC3HC3NN2BCHHHHHC3OC3O1H/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;s15;s15;/rC:2.6594,1.5381,1.0691;2.7434,2.174,1.9368;3.1025,.2467,.8474;2.0337,1.9549,-.0625;2.7395,-.1243,-.4535;3.8542,-.6298,1.8345;1.4414,3.255,-.3283;.468,3.1261,-.8016;1.3086,3.7757,.618;2.0928,3.8407,-.9784;4.1037,-.1911,2.9203;4.1926,-1.736,1.5406;2.1313,.9032,-.932;1.5423,.9626,-2.1654;2.2016,1.6355,-3.1419;3.2083,2.2525,-2.9862;1.6478,1.524,-4.0795; OCHO_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 R16 R17 1 1 1 3 3 4 4 5 6 6 7 7 7 13 14 15 15 2 3 4 5 6 7 13 13 11 12 8 9 10 14 15 16 17 1.079 1.3832 1.3586 1.4007 1.519 1.4532 1.3681 1.2863 1.1974 1.1936 1.0901 1.0883 1.0908 1.368 1.3569 1.191 1.0946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 13 14 14 16 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 14 15 15 15 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 15 16 17 17 130.8561 121.6599 107.4839 108.2453 126.3751 125.3796 127.9158 105.1158 126.9096 104.8653 118.7524 120.9986 120.249 109.7286 108.585 110.2433 108.9714 109.761 109.5246 114.2861 120.5933 125.0037 117.4609 124.9979 108.6692 126.3288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 13 13 14 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 14 14 15 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 15 15 16 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 16 17 17 -179.9034 0.0888 0.2262 -179.7815 2.282 179.6223 -177.8332 -0.4929 0.1537 -179.8386 0.0275 -179.9947 -179.9816 -0.0038 -135.4458 -16.4364 103.5514 47.766 166.7754 -73.2369 0.6418 176.9024 178.0177 -5.7218 -0.4948 -176.5647 80.6673 -103.4946 -5.2527 175.4475 -179.1765 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00085 0.00572 0.00722 0.00926 0.01167 0.01602 0.02085 0.02824 0.04559 0.04800 0.04944 0.05583 0.06055 0.06195 0.07822 0.08535 0.10480 0.12804 0.13218 0.13436 0.15465 0.18055 0.19001 0.20452 0.22110 0.22978 0.23692 0.24212 0.24724 0.27009 0.30044 0.33976 0.34287 0.34487 0.34637 0.35086 0.35544 0.37653 0.38734 0.40853 0.45498 0.46368 0.48613 0.62379 0.95159 Angle between quadratic step and forces= 76.26 degrees. 1 2 0.00036735 0.00000013 0.00000012 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.03902 2.61388 2.56735 2.64686 2.87055 2.74621 2.58524 2.43077 2.26268 2.25559 2.05990 2.05651 2.06136 2.58523 2.56425 2.25062 2.06846 2.28387 2.12337 1.87595 1.88924 2.20566 2.18829 2.23255 1.83462 2.21499 1.83024 2.07262 2.11182 2.09874 1.91513 1.89517 1.92411 1.90191 1.91569 1.91156 1.99467 2.10475 2.18173 2.05008 2.18162 1.89664 2.20485 -3.13991 0.00155 0.00395 -3.13778 0.03983 3.13500 -3.10378 -0.00860 0.00268 -3.13878 0.00048 -3.14150 -3.14127 -0.00007 -2.36398 -0.28687 1.80731 0.83367 2.91078 -1.27822 0.01120 3.08753 3.10699 -0.09986 -0.00864 -3.08164 1.40791 -1.80632 -0.09168 3.06214 -3.12722 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00004 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 0.00001 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 0.00001 0.00002 0.00001 -0.00003 -0.00000 -0.00000 -0.00005 0.00005 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00004 0.00012 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00004 0.00006 -0.00004 -0.00000 0.00007 0.00001 -0.00004 0.00006 -0.00001 -0.00001 -0.00003 -0.00003 0.00006 -0.00007 0.00009 -0.00000 0.00006 -0.00004 0.00002 -0.00005 -0.00005 0.00010 0.00007 0.00009 -0.00000 0.00001 -0.00065 -0.00004 -0.00058 0.00003 -0.00003 -0.00004 -0.00005 -0.00007 -0.00003 -0.00005 0.00094 0.00098 0.00106 0.00021 0.00025 0.00032 -0.00006 0.00013 0.00054 0.00073 0.00005 -0.00014 -0.00037 -0.00017 -0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00003 -0.00000 -0.00000 -0.00005 0.00005 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00004 0.00012 0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00004 0.00006 -0.00004 -0.00000 0.00007 0.00001 -0.00004 0.00006 -0.00001 -0.00001 -0.00003 -0.00003 0.00006 -0.00007 0.00009 -0.00000 0.00006 -0.00004 0.00002 -0.00005 -0.00005 0.00010 0.00007 0.00009 -0.00000 0.00001 -0.00065 -0.00004 -0.00058 0.00003 -0.00003 -0.00004 -0.00005 -0.00007 -0.00003 -0.00005 0.00094 0.00098 0.00106 0.00021 0.00025 0.00032 -0.00006 0.00013 0.00054 0.00073 0.00005 -0.00014 -0.00037 -0.00017 -0.00000 -0.00002 -0.00002 2.03903 2.61391 2.56736 2.64683 2.87055 2.74621 2.58519 2.43082 2.26269 2.25559 2.05990 2.05650 2.06135 2.58520 2.56437 2.25062 2.06844 2.28388 2.12334 1.87596 1.88922 2.20563 2.18834 2.23251 1.83462 2.21506 1.83026 2.07258 2.11188 2.09873 1.91512 1.89513 1.92407 1.90197 1.91562 1.91166 1.99467 2.10481 2.18168 2.05010 2.18157 1.89659 2.20496 -3.13983 0.00164 0.00394 -3.13777 0.03918 3.13496 -3.10435 -0.00857 0.00265 -3.13882 0.00043 -3.14157 -3.14130 -0.00012 -2.36303 -0.28588 1.80837 0.83388 2.91103 -1.27790 0.01115 3.08766 3.10754 -0.09914 -0.00858 -3.08178 1.40754 -1.80649 -0.09168 3.06212 -3.12724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000008 0.001468 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.738384e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 4 4 5 6 6 7 7 7 13 14 15 15 2 3 4 5 6 7 13 13 11 12 8 9 10 14 15 16 17 1.079 1.3832 1.3586 1.4007 1.519 1.4532 1.3681 1.2863 1.1974 1.1936 1.0901 1.0883 1.0908 1.368 1.3569 1.191 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 13 14 14 16 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 14 15 15 15 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 15 16 17 17 130.8561 121.6599 107.4839 108.2453 126.3751 125.3796 127.9158 105.1158 126.9096 104.8653 118.7524 120.9986 120.249 109.7286 108.585 110.2433 108.9714 109.761 109.5246 114.2861 120.5933 125.0037 117.4609 124.9979 108.6692 126.3288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 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 14 14 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 15 15 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 16 17 -179.9034 0.0888 0.2262 -179.7815 2.282 179.6223 -177.8332 -0.4929 0.1537 -179.8386 0.0275 -179.9947 -179.9816 -0.0038 -135.4458 -16.4364 103.5514 47.766 166.7754 -73.2369 0.6418 176.9024 178.0177 -5.7218 -0.4948 -176.5647 80.6673 -103.4946 -5.2527 175.4475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.079001 0.000000 1.383208 2.242801 0.000000 1.358583 2.132800 2.210922 0.000000 2.255718 3.315940 1.400661 2.230176 0.000000 2.590938 3.017506 1.519032 3.686866 2.594819 0.000000 2.526678 2.827448 3.632038 1.453234 3.622168 5.058727 0.000000 3.289912 3.685451 4.236864 2.090354 3.980666 5.702782 1.090053 0.000000 2.652325 2.522521 3.965410 2.074677 4.290106 5.231405 1.088261 1.773083 0.000000 3.132932 3.420432 4.155740 2.097328 4.051509 5.567749 1.090824 1.783857 1.779801 0.000000 2.916031 2.900277 2.343274 4.217513 3.639826 1.197360 5.432993 6.170495 5.371098 5.958124 0.000000 3.645918 4.188702 2.366376 4.566508 2.947128 1.193605 5.997659 6.557314 6.288640 6.469454 2.073230 0.000000 2.164870 3.196832 2.130930 1.368053 1.286306 3.601686 2.524159 2.779362 3.366086 2.938144 4.464165 4.162714 0.000000 3.470034 4.442732 3.467545 2.376583 2.354781 4.886661 2.939414 2.773966 3.964257 3.161626 5.810016 5.295324 1.368047 0.000000 4.236996 5.135851 4.319230 3.100485 3.257895 5.712062 3.334202 3.271780 4.417564 3.091238 6.611040 6.103866 2.329149 1.356940 0.000000 4.154226 4.945557 4.327987 3.164879 3.504764 5.653662 3.345367 3.611881 4.349691 2.792574 6.454479 6.112976 2.683349 2.261308 1.190977 0.000000 5.247069 6.149659 5.293630 4.058401 4.129948 6.669512 4.136418 3.834490 5.220286 3.896407 7.613854 6.977746 3.244329 1.997568 1.094580 2.039879 0.000000 2.5610481 1.0448390 0.8540854 1 -479.502488670 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111 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=1399445584. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.55D-14 1.85D-09 XBig12= 4.37D+01 3.16D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.55D-14 1.85D-09 XBig12= 8.00D+00 5.16D-01. 51 vectors produced by pass 2 Test12= 1.55D-14 1.85D-09 XBig12= 1.86D-01 7.47D-02. 51 vectors produced by pass 3 Test12= 1.55D-14 1.85D-09 XBig12= 2.18D-03 6.97D-03. 51 vectors produced by pass 4 Test12= 1.55D-14 1.85D-09 XBig12= 2.24D-05 5.30D-04. 51 vectors produced by pass 5 Test12= 1.55D-14 1.85D-09 XBig12= 1.80D-07 4.47D-05. 50 vectors produced by pass 6 Test12= 1.55D-14 1.85D-09 XBig12= 1.26D-09 3.35D-06. 21 vectors produced by pass 7 Test12= 1.55D-14 1.85D-09 XBig12= 8.72D-12 2.44D-07. 3 vectors produced by pass 8 Test12= 1.55D-14 1.85D-09 XBig12= 5.23D-14 2.89D-08. 1 vectors produced by pass 9 Test12= 1.55D-14 1.85D-09 XBig12= 3.23D-16 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 3.65D-15 Solved reduced A of dimension 381 with 54 vectors. Isotropic polarizability for W= 0.000000 103.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 32 33 34 35 36 37 38 39 40 41 O O O O O V V V V V -0.414993 -0.407441 -0.379230 -0.378307 -0.330927 0.007474 0.037209 0.040756 0.050848 0.060353 0.953775 2.286367 1.836837 1.677278 1.335431 0.910081 0.308916 1.684158 0.148819 0.150879 4.777685840022D+02 PT16379.700S 2021-03-12T14:59:24.000 -10.41480 -10.34509 -10.33984 -10.29469 -6.84210 -1.26540 -1.18054 -1.14184 -1.01708 -0.88206 -0.84342 -0.78625 -0.73082 -0.66460 -0.65559 -0.63229 -0.59331 -0.58837 -0.58138 -0.56369 -0.53687 -0.52530 -0.51477 -0.49733 -0.45210 -0.43562 -0.41499 -0.40744 -0.37923 -0.37831 -0.33093 0.00747 0.03721 0.04076 0.05085 0.06035 0.06589 0.07100 0.08179 0.08605 0.08902 0.09374 0.10359 0.11298 0.11592 0.11819 0.13429 0.14239 0.14413 0.14883 0.15479 0.16295 0.16661 0.17330 0.17592 0.17655 0.18003 0.19297 0.19703 0.19984 0.21252 0.21658 0.22994 0.23378 0.24252 0.24546 0.24978 0.25435 0.26674 0.26901 0.27428 0.28706 0.29801 0.29982 0.30771 0.32220 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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 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 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10450 0.88454 0.18455 0.23771 0.20978 0.76620 0.45359 0.52876 0.48188 0.44896 0.28909 0.19804 0.16505 -0.05081 0.04495 0.04043 0.03222 0.01677 0.01343 0.02498 0.01358 0.00957 0.26947 0.48230 0.02521 -0.07051 0.00566 0.00775 0.01190 1.10446 0.88475 0.19757 0.22676 0.20608 0.75123 0.49158 0.52225 0.49895 0.48456 0.35317 0.19234 0.15033 0.10152 -0.01783 -0.03396 -0.09040 0.02391 0.01527 0.01887 0.00937 0.01061 1.09528 0.89606 0.28425 0.25538 0.26087 0.85271 0.64326 0.59113 0.59872 0.61153 0.49608 0.32857 0.34006 -0.20751 -0.05931 -0.02996 -0.03726 0.00735 0.00695 0.01242 0.00650 0.00630 1.09565 0.89557 0.22663 0.29218 0.24609 0.88884 0.52668 0.63774 0.56888 0.81075 0.38038 0.36214 0.29883 -0.06024 -0.02460 -0.01328 -0.04581 0.00809 0.00404 0.01032 0.00743 0.00881 1.13275 0.85406 0.07346 0.19308 0.19247 0.67237 0.16452 0.38605 0.38699 0.45673 0.07058 0.18768 0.17078 0.06388 -0.00024 0.02390 0.00051 0.01374 0.00732 0.01511 0.01033 0.00801 1.10433 0.88494 0.22237 0.18478 0.23194 0.73683 0.53172 0.46242 0.54695 0.50061 0.30661 0.17285 0.35053 0.12750 0.00577 -0.01485 0.00381 0.00857 0.00866 0.01254 0.01491 0.01505 0.27088 0.47515 0.02733 -0.01534 0.01186 0.00327 0.00672 0.27084 0.47879 0.04066 0.01122 0.00514 0.00590 0.01115 0.27088 0.46704 0.01785 -0.00006 0.00760 0.00587 0.00833 0.26260 0.55987 0.20305 -0.03632 0.00146 0.00332 0.00888 0.26247 0.56116 0.18056 0.04105 0.00173 0.00942 0.00290 1.10446 0.88490 0.20865 0.22726 0.19237 0.75819 0.50185 0.50419 0.47202 0.28258 0.21953 0.11737 -0.00549 0.14846 0.08172 0.05374 0.08888 0.04284 0.03314 0.04949 0.02695 0.02363 1.08451 0.90868 0.34395 0.35436 0.27244 0.99860 0.72793 0.74460 0.61367 0.82093 0.52848 0.56345 0.32307 -0.15521 -0.03520 -0.02978 -0.03751 0.00306 0.00561 0.00237 0.00216 0.00229 1.10485 0.88454 0.22092 0.17270 0.21294 0.78870 0.46327 0.40927 0.50351 0.41936 0.11368 0.16678 0.19054 0.04033 0.02792 0.00708 0.01819 0.02579 0.06885 0.03236 0.04000 0.02687 1.08457 0.90868 0.30140 0.29118 0.37140 1.01113 0.63646 0.62088 0.76181 0.86190 0.35526 0.44520 0.58375 -0.00436 -0.00613 0.00210 0.00546 0.00223 0.00296 0.00119 0.00548 0.00593 0.26897 0.48737 0.03061 -0.01662 0.00612 0.00284 0.01298 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C H C N N B C H H H H H C O C O H -0.097780 0.268211 -0.101367 0.040636 -0.125125 -0.084080 -0.418848 0.220133 0.176303 0.222480 -0.002860 -0.059288 -0.016725 -0.042485 0.061547 -0.248479 0.207726 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 13 14 15 16 C C N N B C C O C O 0.170430 -0.101367 0.040636 -0.125125 -0.146227 0.200069 -0.016725 -0.042485 0.269273 -0.248479 0.00000 83.508 -17.590 111.099 18.182 -13.787 116.970 85.653 -9.054 104.633 12.493 -5.062 101.089 -13.1475 -11.6317 -0.0006 0.0002 0.0007 6.3811 52.1820 105.1308 125.8208 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 52.0992 105.0861 125.8194 162.0432 202.2918 225.6417 244.0400 321.4119 332.2282 415.1455 535.6034 594.3542 637.2148 664.5269 706.2028 816.9787 843.1841 859.4786 868.8371 1000.5741 1014.2735 1056.4842 1089.8061 1140.9442 1153.8768 1181.6907 1229.2728 1245.7289 1337.8787 1393.4077 1419.4009 1453.0357 1489.1467 1491.6433 1519.1274 1568.5885 1630.7293 1846.3608 2564.8995 2647.5324 3072.4477 3115.5195 3155.1245 3178.5219 3276.1638 6.1912 2.2171 1.6636 2.6658 2.5826 4.3669 2.4897 2.8765 2.0874 1.8347 4.0497 5.2718 5.1573 3.4276 9.5419 3.5947 1.5791 1.7278 6.6220 1.4281 5.0185 1.6183 1.5861 6.4329 1.3218 1.3292 2.0489 2.6770 5.5936 1.4492 2.6537 1.6849 1.7879 1.3281 1.1846 4.1502 8.9133 9.6005 1.0582 1.1259 1.0334 1.0966 1.1062 1.1052 1.0999 0.0099 0.0144 0.0155 0.0412 0.0623 0.1310 0.0874 0.1751 0.1357 0.1863 0.6845 1.0972 1.2338 0.8918 2.8038 1.4136 0.6614 0.7520 2.9452 0.8424 3.0418 1.0642 1.1099 4.9339 1.0369 1.0936 1.8242 2.4476 5.8989 1.6578 3.1500 2.0960 2.3359 1.7410 1.6106 6.0163 13.9654 19.2832 4.1018 4.6499 5.7474 6.2714 6.4883 6.5786 6.9559 3.4856 4.1225 3.1732 1.2267 13.4024 0.7847 1.0620 8.7075 5.9912 1.8753 4.9407 11.4387 8.9080 5.4398 3.8522 30.6623 40.8898 35.5497 6.8169 45.2988 7.0621 0.0450 64.3041 386.3288 5.7591 34.9620 181.4461 106.1880 47.6898 67.4692 83.3805 13.0179 79.2551 50.1701 12.5106 88.4131 320.2712 329.5804 231.0383 168.3486 28.8214 39.3210 6.0089 4.9755 0.2937 0.05 0.00 -0.03 0.05 0.05 -0.07 -0.02 -0.03 0.06 0.11 -0.03 -0.08 0.01 -0.09 0.07 -0.14 -0.03 0.16 0.19 -0.00 -0.15 0.31 0.04 -0.41 -0.05 -0.06 -0.15 0.36 0.03 0.05 -0.16 0.03 0.14 -0.21 -0.07 0.25 0.08 -0.08 -0.01 0.10 -0.17 -0.03 -0.10 0.06 0.01 -0.27 0.33 0.02 -0.08 -0.05 0.01 -0.01 0.01 -0.04 0.04 0.03 -0.06 -0.02 0.00 -0.02 -0.05 -0.02 -0.02 -0.08 -0.03 0.00 0.13 0.07 -0.08 0.07 0.03 -0.06 0.28 0.10 -0.52 -0.37 -0.13 -0.03 0.35 0.14 0.32 0.22 0.11 -0.12 0.19 0.09 -0.10 -0.09 -0.04 0.00 -0.05 -0.02 -0.02 0.04 0.00 0.05 0.03 -0.01 0.17 0.12 0.05 0.00 0.05 0.02 -0.05 0.11 0.06 -0.08 -0.01 -0.00 -0.01 0.03 0.00 -0.04 -0.08 -0.04 0.02 0.03 0.03 -0.02 -0.02 -0.02 -0.06 -0.25 -0.05 0.44 0.48 0.20 -0.10 -0.28 -0.20 -0.48 0.12 0.08 -0.06 -0.02 0.01 0.02 -0.05 -0.04 -0.00 -0.01 -0.03 -0.02 0.03 0.03 0.04 0.01 0.04 0.13 0.09 0.06 0.01 0.18 0.08 -0.09 0.24 0.11 -0.12 0.12 0.05 -0.06 0.08 0.03 -0.05 0.01 0.00 -0.02 -0.15 -0.05 0.04 -0.15 -0.06 0.02 -0.03 -0.22 -0.18 -0.45 -0.22 0.06 -0.17 0.18 0.21 -0.06 -0.02 0.01 -0.49 -0.20 0.18 -0.00 -0.00 -0.01 -0.04 -0.00 0.01 -0.01 0.02 0.04 0.02 -0.05 0.09 -0.01 0.12 0.03 -0.03 -0.05 -0.00 -0.07 -0.06 0.00 0.00 -0.04 -0.00 -0.00 -0.06 -0.02 0.05 -0.04 -0.02 0.01 0.09 0.10 0.03 -0.06 -0.09 0.04 -0.06 -0.10 0.03 -0.01 -0.12 0.06 -0.10 -0.10 -0.13 0.22 0.09 0.16 0.10 0.24 0.04 -0.05 -0.02 -0.03 0.05 0.01 -0.13 0.22 0.06 0.07 -0.09 -0.02 -0.41 0.66 0.17 -0.08 0.00 0.01 -0.20 -0.04 0.05 0.15 0.10 -0.08 -0.15 -0.03 0.03 0.25 0.13 -0.11 -0.11 -0.08 -0.04 0.12 0.06 -0.10 0.05 0.24 -0.00 0.33 0.24 -0.17 0.22 -0.20 -0.24 -0.37 -0.31 0.11 -0.12 -0.06 -0.16 0.01 0.02 -0.01 -0.08 -0.05 0.03 -0.04 -0.06 0.06 -0.05 -0.06 0.18 0.04 -0.04 0.01 0.02 -0.06 -0.06 0.04 -0.10 -0.04 0.04 -0.04 -0.10 -0.03 -0.04 -0.01 0.01 -0.02 -0.10 -0.04 0.16 0.13 0.06 0.04 0.19 0.01 0.21 0.25 0.19 -0.08 0.27 0.07 0.07 0.22 -0.21 0.47 0.05 0.05 0.09 0.49 -0.04 -0.02 -0.05 -0.04 -0.01 -0.06 0.03 -0.05 -0.04 -0.02 0.01 0.03 0.13 -0.14 -0.09 0.06 -0.04 0.03 0.13 -0.06 0.04 0.09 -0.02 -0.04 -0.11 -0.08 0.11 -0.02 -0.02 -0.02 0.01 0.01 0.06 0.01 -0.08 -0.14 0.05 -0.11 -0.22 -0.05 0.12 -0.26 0.11 -0.26 -0.20 0.28 0.25 -0.10 -0.36 -0.19 0.35 -0.08 -0.01 0.07 -0.05 0.17 0.06 0.08 -0.03 -0.02 0.01 0.09 -0.08 0.18 -0.29 -0.05 0.01 -0.05 0.02 -0.00 -0.11 0.06 -0.05 -0.07 -0.02 0.14 0.05 -0.02 0.00 0.00 -0.06 -0.00 0.02 0.03 -0.02 -0.05 -0.08 0.01 -0.23 -0.10 -0.14 -0.02 -0.11 -0.10 0.02 -0.10 -0.52 -0.04 0.17 0.57 0.22 -0.05 0.05 0.05 -0.01 -0.08 0.11 0.06 0.02 -0.07 0.01 -0.04 0.01 0.06 0.16 -0.27 -0.06 -0.10 -0.05 0.04 -0.18 -0.11 0.09 -0.08 -0.04 0.01 0.08 0.04 -0.02 0.04 0.03 -0.05 0.02 0.02 -0.02 -0.00 0.01 -0.02 0.00 -0.06 -0.01 -0.03 -0.00 -0.01 -0.04 0.05 -0.02 0.62 0.32 -0.28 -0.47 -0.19 0.23 0.12 0.07 -0.05 -0.01 0.01 0.02 -0.03 -0.04 0.00 -0.04 -0.04 0.07 0.01 -0.05 -0.02 -0.10 0.10 -0.08 -0.27 0.27 -0.19 0.00 0.11 0.14 0.03 -0.11 -0.16 0.09 -0.07 0.10 0.02 -0.00 0.05 0.08 -0.11 0.07 0.02 0.07 0.14 0.20 -0.32 0.21 0.05 0.01 0.16 0.23 -0.30 0.11 -0.17 0.02 -0.28 0.04 -0.14 -0.07 -0.16 0.19 0.00 0.03 -0.01 -0.05 -0.00 0.03 0.01 0.18 -0.16 -0.12 -0.03 0.04 -0.05 0.01 0.00 -0.03 -0.09 0.08 -0.14 0.01 -0.06 -0.02 0.02 -0.11 -0.04 -0.20 0.23 -0.28 0.05 -0.09 0.04 0.03 -0.01 0.06 0.10 -0.16 0.09 0.06 -0.06 0.08 -0.23 0.26 -0.29 -0.23 0.25 -0.35 0.06 -0.07 0.07 0.11 0.00 0.24 0.03 -0.04 0.20 0.02 0.04 -0.07 -0.10 -0.16 0.29 -0.10 -0.07 -0.16 -0.21 -0.12 -0.11 0.08 -0.09 -0.03 -0.04 0.09 -0.18 0.04 -0.13 -0.03 0.10 -0.13 0.11 -0.13 0.30 -0.06 -0.17 0.40 -0.01 -0.04 0.12 0.06 -0.14 0.39 0.01 0.10 -0.11 0.11 0.09 -0.17 0.22 -0.02 -0.10 0.05 0.01 0.03 0.17 0.04 -0.03 0.17 0.04 0.05 -0.07 -0.03 -0.14 0.23 -0.15 -0.07 0.11 -0.70 -0.30 0.34 0.23 0.11 -0.09 0.19 0.06 -0.03 -0.09 -0.00 0.04 0.00 0.03 -0.03 0.04 -0.04 -0.00 0.05 -0.17 0.02 -0.01 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