Gaussian 09 12-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) 132.8727 0 1 AuxInfo=1/0/N:1,2,4,15,7,6,5,16,17,18/E:(9,10)/CRV:2.3,3.3,4.3,5.4,9.1,10.1/rA:18nCC3HC3NNB4HHHHHHHC3NO1O1/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;/rC:1.631,-.0932,-.1561;-.3242,-1.4811,.5798;.3098,-2.1518,1.1347;-1.7041,-1.5082,.4235;.2046,-.4239,-.1028;-1.9482,-.4206,-.3694;-2.8354,-2.512,.9403;-3.8527,-1.8676,1.1485;-2.8655,-.1269,-.6804;2.1552,-.8417,.4328;1.9758,-.1161,-1.1872;1.7954,.8973,.2616;-2.4344,-3.0753,1.9425;-3.0318,-3.3224,.0444;-.815,.2173,-.682;-.7654,1.3903,-1.4819;.3254,1.8884,-1.6951;-1.8345,1.8033,-1.8933; g09 Output=NO2_H-H2_NBO.log NProcShared=4 Mem=14GB Chk=NO2_H-H2_NBO_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 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-0.01231 -0.00160 -0.00070 -0.00021 0.00052 0.00147 -0.00034 0.00215 0.00069 0.00053 0.00459 0.00181 0.00149 0.00031 -0.00132 -0.00132 0.00067 -0.00485 0.00067 0.00043 -0.00294 -0.00054 0.00002 0.00013 0.00002 0.00002 -0.00415 -0.00007 -0.00984 0.00027 -0.00469 -0.00086 0.00004 0.00024 0.00002 0.00003 -0.00691 -0.00012 -0.01641 0.00047 0.14626 0.01474 0.00515 0.00426 -0.00419 0.01413 0.00219 0.00556 -0.00685 -0.00357 0.13775 -0.00016 -0.02871 0.00122 0.02538 -0.08184 0.00314 -0.03189 -0.00341 -0.00750 -0.07832 0.00090 -0.04268 -0.00009 0.03755 -0.11955 -0.00110 -0.04464 0.00009 0.00727 0.01699 0.00318 -0.00009 -0.00099 0.00018 -0.00011 0.02323 0.00040 0.05503 -0.00198 0.21417 0.02149 0.00765 0.00652 -0.00617 0.02081 0.00124 0.00809 -0.01391 -0.00747 0.20644 0.00051 -0.04295 0.00206 0.03745 -0.12078 0.00327 -0.04676 -0.00677 -0.01302 -0.11796 0.00077 -0.06363 -0.00024 0.05569 -0.17638 -0.00096 -0.06523 0.00084 0.01170 0.06077 0.01212 -0.00118 0.00497 -0.00401 -0.00015 0.05037 0.00206 0.11173 0.01115 0.20746 0.02270 0.00677 0.00617 -0.00884 0.02440 0.02820 0.01104 0.03970 0.00703 0.18411 -0.00188 -0.04043 -0.00025 0.04026 -0.14090 0.01033 -0.06221 -0.00755 -0.00493 -0.10331 0.00267 -0.06124 0.00092 0.05668 -0.20588 -0.00217 -0.08720 0.00729 0.00950 -0.12508 0.01622 -0.00400 -0.02081 0.00284 0.00551 -0.13388 0.01153 0.34034 -0.27452 -0.01067 0.00396 -0.00019 -0.00007 0.00438 0.01203 -0.08409 0.02134 -0.16624 -0.11575 0.02203 -0.00045 0.00267 0.00802 0.00518 -0.06198 -0.02351 -0.07217 -0.00787 -0.15533 -0.01653 0.00097 0.00240 -0.00635 0.00162 -0.09143 0.01051 -0.10254 -0.01438 0.09820 -0.00429 -0.00045 -0.00139 -0.00019 0.00073 0.00229 -0.00030 0.00262 -0.00017 0.00018 -0.00170 0.00003 -0.00294 -0.00005 0.00172 0.00227 0.00054 0.00571 0.00089 -0.00051 0.00732 0.00047 0.00009 0.00010 -0.00001 -0.00060 -0.00096 -0.00005 -0.00188 0.00078 0.01192 0.00108 -0.00008 0.00036 -0.00001 0.00072 -0.00008 0.00010 -0.00076 0.00002 0.00482 0.00011 -0.00212 0.00022 0.00132 0.00184 -0.00070 0.00428 -0.00100 0.00023 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 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 17 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 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 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|17 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|18 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 1.10437 0.88489 0.16587 0.23483 0.23659 0.74227 0.42700 0.55458 0.55929 0.49765 0.12200 0.33382 0.34613 0.12516 -0.01532 0.01935 0.01532 0.01211 0.00968 0.00783 0.01799 0.01004 1.10442 0.88463 0.23940 0.19944 0.19818 0.75873 0.53089 0.47292 0.48114 0.47603 0.19466 0.19720 0.29143 -0.28190 -0.01803 0.02855 0.01287 0.00911 0.01507 0.01186 0.01640 0.01997 0.26844 0.47654 0.00225 -0.07104 0.00728 0.00961 0.00894 1.10481 0.88442 0.24643 0.19301 0.16457 0.78810 0.55769 0.46312 0.41532 0.51255 0.15955 0.16443 0.22428 0.42687 -0.15845 -0.05720 -0.03045 0.01351 0.01258 0.01732 0.02714 0.01326 1.09534 0.89596 0.25867 0.26608 0.26919 0.85918 0.59660 0.60914 0.61533 0.63341 0.31958 0.38834 0.44846 -0.22784 0.01547 -0.05409 -0.05403 0.00820 0.00948 0.00418 0.00881 0.01209 1.09527 0.89588 0.26098 0.26850 0.27538 0.85415 0.59776 0.61406 0.62888 0.64198 0.32603 0.38091 0.45968 -0.22731 0.10090 -0.02215 -0.01422 0.00557 0.00733 0.00394 0.00730 0.01035 1.13164 0.85531 0.16553 0.16868 0.17656 0.58670 0.36871 0.37767 0.38835 0.36786 0.16603 0.18221 0.25056 0.03052 0.00599 0.00186 0.01919 0.01031 0.00875 0.01437 0.00498 0.02086 0.25746 0.54554 0.29214 0.02502 0.00628 0.00337 0.00304 0.26010 0.37390 -0.09491 -0.00969 0.02046 0.00882 0.01039 0.27074 0.47753 0.03300 0.01604 0.00573 0.00884 0.00765 0.26987 0.46652 0.01133 -0.01766 0.00404 0.00495 0.01315 0.27001 0.46626 0.01153 -0.01721 0.00315 0.01282 0.00618 0.25831 0.54800 0.28115 -0.00280 0.00263 0.00388 0.00639 0.25510 0.54172 0.24892 0.01092 0.00271 0.00501 0.00500 1.10425 0.88505 0.21684 0.21036 0.21755 0.75553 0.49296 0.50668 0.53130 0.28536 0.04597 0.02067 0.18276 0.26305 0.01603 0.04031 0.06275 0.01500 0.02884 0.01977 0.03071 0.03168 1.09571 0.89574 0.25977 0.25040 0.24250 0.90505 0.59625 0.59155 0.57711 0.50894 0.11870 0.32404 0.35463 0.18721 0.12721 0.06482 0.01676 0.01500 0.03744 0.01207 0.04474 0.03922 1.08467 0.90853 0.27973 0.34221 0.32665 1.03059 0.60820 0.71251 0.68296 0.93043 0.28619 0.50559 0.51928 -0.20834 -0.03591 0.00721 0.00545 0.00271 0.00462 0.00113 0.00562 0.00630 1.08467 0.90853 0.28390 0.34927 0.31485 1.03075 0.61606 0.72529 0.66305 0.93171 0.29634 0.52046 0.48200 -0.19742 -0.03091 0.00852 0.01388 0.00287 0.00571 0.00129 0.00522 0.00537 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C H C N N B H H H H H H H C N O O -0.411433 0.157029 0.297991 -0.142870 0.022437 -0.171162 -0.302640 -0.132839 0.430942 0.180464 0.247804 0.247258 -0.097558 -0.069383 0.036570 -0.264853 -0.006356 -0.021403 0.00000 alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.434218 -0.404427 -0.393908 -0.357249 -0.327758 -0.072832 0.032265 0.046880 0.052910 0.057063 2.569027 1.258311 1.064163 0.729514 1.069445 2.350572 0.166935 1.276175 0.223063 0.163854 4.948493613717D+02 7.7712 3.2709 -1.2392 8.5221 -74.6896 -83.9595 -67.4609 -20.5808 9.1715 11.7661 0.6804 -8.5895 7.9091 -20.5808 9.1715 11.7661 235.1817 101.0483 56.2498 122.2879 77.1456 -7.9084 72.8779 16.4694 18.9954 -26.8327 -1301.3330 -1149.8169 -492.2929 -416.3826 108.4322 -390.2552 321.9746 27.7248 289.1408 -533.7086 -307.6205 -293.1205 157.2652 51.9057 -96.3013 GINC-INSTRUMENT5 MEDEA 2021-05-12T00:00:00.000 0 NO2_H-H2 NBO NBO 0 1 Version=AM64L-G09RevD.01 HF=-496.6310496 RMSD=5.878e-09 Dipole=3.0574378,1.2868852,-0.4875414 Quadrupole=0.5058701,-6.3860818,5.8802117,-15.3012996,6.818821,8.7478246 PG=C01 [X(C4H8B1N3O2)] 0 1.631041 -0.093232 -0.156067 0 -0.324228 -1.48108 0.579781 0 0.309788 -2.151794 1.134687 0 -1.704099 -1.508149 0.423538 0 0.204639 -0.423905 -0.102764 0 -1.948231 -0.420593 -0.369368 0 -2.835353 -2.511966 0.940271 0 -3.852667 -1.867622 1.148548 0 -2.865468 -0.126857 -0.680382 0 2.155225 -0.841747 0.432784 0 1.975807 -0.116141 -1.187237 0 1.795384 0.897307 0.261553 0 -2.434356 -3.075329 1.942458 0 -3.031765 -3.322371 0.044349 0 -0.814982 0.217263 -0.681975 0 -0.765412 1.390352 -1.481886 0 0.325379 1.888454 -1.695115 0 -1.834521 1.803252 -1.89329 Gaussian 09 GINC-INSTRUMENT5 MEDEA NO2_H-H2 NBO ESP AM64L-G09RevD.01 12-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=4,ModRedundant) Pop=(Regular,Orbitals=20,CHelpG) 132.8727 0 1 AuxInfo=1/0/N:1,2,4,15,7,6,5,16,17,18/E:(9,10)/CRV:2.3,3.3,4.3,5.4,9.1,10.1/rA:18nCC3HC3NNB4HHHHHHHC3NO1O1/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;/rC:1.631,-.0932,-.1561;-.3242,-1.4811,.5798;.3098,-2.1518,1.1347;-1.7041,-1.5082,.4235;.2046,-.4239,-.1028;-1.9482,-.4206,-.3694;-2.8354,-2.512,.9403;-3.8527,-1.8676,1.1485;-2.8655,-.1269,-.6804;2.1552,-.8417,.4328;1.9758,-.1161,-1.1872;1.7954,.8973,.2616;-2.4344,-3.0753,1.9425;-3.0318,-3.3224,.0444;-.815,.2173,-.682;-.7654,1.3903,-1.4819;.3254,1.8884,-1.6951;-1.8345,1.8033,-1.8933; NProcShared=4 Mem=14GB Chk=NO2_H-H2_NBO_ESP.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,14=-1,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/15=8,20=3,28=1,87=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,87=20/1,2 99/9=1/99 NO2_H-H2 NBO ESP The following ModRedundant input section has been read: X * F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 16 16 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 17 18 1.4652 1.0871 1.0875 1.0875 1.0769 1.389 1.365 1.3679 1.5982 1.3365 1.0121 1.3375 1.2221 1.2176 1.2239 1.4207 1.2179 1.2177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 15 15 17 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 16 16 16 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 17 18 18 107.1167 109.7774 109.799 110.2573 110.2602 109.5975 129.1023 120.7913 110.1064 103.1217 132.7696 124.0868 124.7625 128.2192 107.018 124.794 111.3115 123.8939 108.2497 108.8811 107.025 112.199 109.8937 110.4257 108.4411 127.8437 123.7069 117.8724 116.0769 126.0507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 9 5 5 6 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 16 16 16 16 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 16 17 18 17 18 0.3836 -179.8388 120.1013 -60.1211 -119.3496 60.428 179.7475 -1.9583 -0.3304 177.9639 -0.0651 -179.8824 -179.9948 0.1879 -179.3692 0.361 2.1427 -178.1271 147.0316 24.8072 -94.5641 -34.9744 -157.1987 83.4299 -179.7663 -0.7927 0.0427 179.0162 -0.2641 -179.2898 179.469 0.4433 0.8156 -179.2467 179.6451 -0.4172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 4.00e-02 1.00e-07 1.00e-06 108 108 Berny optimization. local minimum Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00190 0.01366 0.01372 0.01663 0.01980 0.02164 0.02307 0.03690 0.04193 0.06895 0.07303 0.07484 0.07891 0.11203 0.13642 0.15883 0.15977 0.16002 0.16008 0.16030 0.16077 0.17108 0.20374 0.22951 0.23134 0.23395 0.23502 0.23930 0.24166 0.24666 0.25560 0.25915 0.34466 0.35075 0.35205 0.36350 0.36455 0.37650 0.41383 0.44232 0.45621 0.46113 0.49969 0.55772 0.58717 0.95468 0.97129 -1.62066328e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.76887 2.05449 2.05500 2.05528 2.03508 2.62525 2.57885 2.58441 3.02056 2.52587 1.91262 2.52784 2.30967 2.30157 2.31316 2.68428 2.30173 2.30110 1.86941 1.91634 1.91587 1.92439 1.92423 1.91322 2.25324 2.10823 1.92171 1.79978 2.31693 2.16604 2.17736 2.23781 1.86800 2.17756 1.94289 2.16272 1.89094 1.89987 1.86707 1.95877 1.91952 1.92496 1.89236 2.23090 2.15977 2.05659 2.02659 2.20001 0.02849 -3.11839 2.11813 -1.02875 -2.06068 1.07562 3.13493 -0.03830 -0.00625 3.10371 -0.00019 -3.13744 3.14103 0.00378 -3.13106 0.00659 0.03858 -3.10695 2.61284 0.47827 -1.60164 -0.56596 -2.70053 1.50274 -3.13661 -0.01298 0.00044 3.12407 -0.00461 -3.12914 3.13309 0.00856 0.01300 -3.12907 3.13409 -0.00797 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00007 0.00006 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00010 0.00014 0.00011 0.00015 0.00007 0.00011 0.00001 -0.00003 0.00001 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00003 0.00004 -0.00002 0.00000 0.00000 -0.00008 -0.00006 -0.00005 -0.00002 -0.00010 0.00001 -0.00006 0.00000 0.00007 0.00001 0.00008 0.00004 0.00004 -0.00004 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00025 -0.00026 -0.00024 -0.00025 -0.00025 -0.00023 -0.00001 -0.00008 -0.00001 -0.00007 0.00000 0.00006 0.00000 0.00006 0.00005 0.00001 -0.00003 -0.00007 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00010 0.00010 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00009 0.00014 0.00011 0.00015 0.00008 0.00012 0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 0.00003 0.00004 -0.00028 -0.00026 -0.00024 -0.00032 -0.00031 -0.00029 -0.00003 -0.00017 0.00000 -0.00014 0.00000 0.00013 0.00001 0.00014 0.00009 0.00005 -0.00007 -0.00011 2.76887 2.05449 2.05500 2.05528 2.03508 2.62524 2.57888 2.58442 3.02055 2.52586 1.91262 2.52783 2.30965 2.30157 2.31315 2.68431 2.30172 2.30109 1.86941 1.91633 1.91587 1.92441 1.92424 1.91319 2.25325 2.10823 1.92171 1.79978 2.31683 2.16614 2.17737 2.23781 1.86799 2.17758 1.94288 2.16272 1.89097 1.89983 1.86707 1.95876 1.91953 1.92495 1.89238 2.23090 2.15976 2.05659 2.02658 2.20002 0.02859 -3.11825 2.11824 -1.02860 -2.06061 1.07573 3.13496 -0.03830 -0.00625 3.10368 -0.00019 -3.13747 3.14106 0.00378 -3.13107 0.00659 0.03861 -3.10691 2.61256 0.47801 -1.60188 -0.56629 -2.70084 1.50246 -3.13664 -0.01315 0.00044 3.12393 -0.00461 -3.12900 3.13309 0.00870 0.01308 -3.12902 3.13402 -0.00808 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000617 0.000122 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.469426e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 16 16 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 17 18 1.4652 1.0872 1.0875 1.0876 1.0769 1.3892 1.3647 1.3676 1.5984 1.3366 1.0121 1.3377 1.2222 1.2179 1.2241 1.4205 1.218 1.2177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 15 15 17 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 16 16 16 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 17 18 18 107.1091 109.798 109.771 110.2597 110.2501 109.6193 129.1011 120.7928 110.1061 103.1196 132.7506 124.105 124.7536 128.2171 107.0288 124.7651 111.3196 123.9148 108.3428 108.8544 106.9751 112.2291 109.9802 110.292 108.4244 127.8214 123.7458 117.8338 116.1149 126.0513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 9 5 5 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 16 16 16 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 16 17 18 17 1.6325 -178.6707 121.3601 -58.9431 -118.0685 61.6283 179.6182 -2.1942 -0.3581 177.8294 -0.011 -179.7619 179.9676 0.2167 -179.3967 0.3778 2.2106 -178.0148 149.7047 27.4028 -91.7672 -32.4273 -154.7291 86.1009 -179.7144 -0.7437 0.0251 178.9958 -0.2641 -179.2863 179.5128 0.4906 0.7447 -179.2825 179.5702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 8 No pseudopotential on this center. 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.8727 AuxInfo=1/0/N:1,2,4,15,7,6,5,16,17,18/E:(9,10)/CRV:2.3,3.3,4.3,5.4,9.1,10.1/rA:18nCC3HC3NNB4HHHHHHHC3NO1O1/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;/rC:1.631,-.0932,-.1561;-.3242,-1.4811,.5798;.3098,-2.1518,1.1347;-1.7041,-1.5081,.4235;.2046,-.4239,-.1028;-1.9482,-.4206,-.3694;-2.8354,-2.512,.9403;-3.8527,-1.8676,1.1485;-2.8655,-.1269,-.6804;2.1552,-.8417,.4328;1.9758,-.1161,-1.1872;1.7954,.8973,.2616;-2.4344,-3.0753,1.9425;-3.0318,-3.3224,.0443;-.815,.2173,-.682;-.7654,1.3904,-1.4819;.3254,1.8885,-1.6951;-1.8345,1.8033,-1.8933; 0.000000 2.508121 0.000000 2.765761 1.076919 0.000000 3.668936 1.388952 2.230640 0.000000 1.465199 1.364986 2.127896 2.257401 0.000000 3.600535 2.159375 3.218367 1.367874 2.169317 0.000000 5.196240 2.738326 3.171661 1.598248 3.832685 2.622209 0.000000 5.909444 3.594829 4.172167 2.295910 4.484622 2.832815 1.222083 0.000000 4.527100 3.143220 4.180562 2.115511 3.138063 1.012094 2.883777 2.711053 0.000000 1.087101 2.564769 2.369500 3.916447 2.065476 4.202281 5.287064 6.136734 5.192067 0.000000 1.087520 3.205553 3.508680 4.251352 2.099485 4.019910 5.780444 6.518795 4.867747 1.784142 0.000000 1.087466 3.201679 3.502339 4.249569 2.099714 4.018653 5.790296 6.350754 4.864123 1.784128 1.777251 0.000000 5.461150 2.975090 3.005950 2.301401 4.263482 3.553657 1.217602 2.024958 3.969715 5.322805 6.164521 6.041356 0.000000 5.675321 3.317800 3.704735 2.279887 4.347075 3.124984 1.223932 2.002356 3.280884 5.762746 6.072272 6.415156 2.005180 0.000000 2.521114 2.171920 3.190266 2.233771 1.336491 1.337474 3.763279 4.114011 2.079162 3.344596 2.855688 2.857747 4.511229 4.239184 0.000000 3.114772 3.562336 4.533134 3.593478 2.476793 2.432340 5.037816 5.202376 2.711930 4.144677 3.141754 3.136933 5.869737 5.447523 1.420723 0.000000 2.828516 4.117147 4.932710 4.488249 2.810189 3.501229 6.024880 6.296872 3.908026 3.915391 2.645799 2.640424 6.744421 6.438078 2.262688 1.217948 0.000000 4.315636 4.379943 5.423015 4.043523 3.510610 2.698287 5.258502 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0.26321 0.01811 0.04064 0.06257 0.01496 0.02882 0.01973 0.03072 0.03171 1.09571 0.89574 0.25977 0.25045 0.24246 0.90503 0.59627 0.59163 0.57703 0.50893 0.11844 0.32386 0.35483 0.18687 0.12645 0.06493 0.01645 0.01495 0.03744 0.01205 0.04479 0.03925 1.08467 0.90853 0.27956 0.34253 0.32652 1.03054 0.60790 0.71302 0.68274 0.93050 0.28579 0.50653 0.51919 -0.20787 -0.03599 0.00737 0.00522 0.00271 0.00463 0.00113 0.00563 0.00629 1.08467 0.90853 0.28400 0.34918 0.31483 1.03074 0.61625 0.72515 0.66301 0.93171 0.29659 0.51994 0.48235 -0.19723 -0.03090 0.00871 0.01388 0.00287 0.00569 0.00129 0.00521 0.00539 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C H C N N B H H H H H H H C N O O -0.411686 0.160952 0.297966 -0.141787 0.021814 -0.172764 -0.300970 -0.133828 0.431403 0.180385 0.245172 0.249975 -0.099160 -0.068677 0.033528 -0.263339 -0.007130 -0.021854 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.434098 -0.404502 -0.393997 -0.357377 -0.327643 -0.072732 0.032271 0.046889 0.052885 0.057064 2.568260 1.258749 1.062610 0.729385 1.070721 2.350431 0.166873 1.272802 0.222601 0.163117 4.948485032926D+02 7.7691 3.2490 -1.2362 8.5114 -74.6977 -83.9434 -67.4492 -20.5769 9.1386 11.7590 0.6657 -8.5800 7.9142 -20.5769 9.1386 11.7590 235.2843 100.5274 55.9520 122.2728 77.0480 -7.9024 72.8304 16.5016 19.0710 -26.8423 -1302.3012 -1150.5629 -490.8136 -415.9665 108.7024 -389.4810 321.6519 28.5116 289.1065 -533.6835 -307.2701 -292.9189 157.3687 52.1266 -96.0654 0 -496.6310558 5.855E-9 5.486E-6 0.4949612,-6.3789869,5.8840258,-15.2984203,6.7943584,8.7425225 C01 [X(C4H8B1N3O2)] 3.0565931 1.2782702 -0.486371 0.000003501 -0.000004281 0.000000255 -0.000003275 -0.000008449 0.000006873 0.000003518 -0.000000273 -0.000003847 -0.000010015 0.000009740 -0.000009257 -0.000002248 0.000006672 -0.000000940 0.000004233 -0.000000495 0.000001188 0.000004430 -0.000004835 -0.000000925 0.000005053 -0.000008679 -0.000000174 -0.000000711 -0.000002449 0.000000874 -0.000001401 0.000004802 -0.000001819 -0.000003088 0.000010044 -0.000000026 -0.000002558 0.000006280 -0.000000523 0.000005178 -0.000007052 -0.000003927 0.000005731 -0.000004115 -0.000003127 0.000004028 -0.000011901 -0.000000557 -0.000000644 0.000016527 0.000007738 -0.000007051 -0.000000261 0.000004430 -0.000004683 -0.000001277 0.000003765 132.8727 AuxInfo=1/0/N:1,2,4,15,7,6,5,16,17,18/E:(9,10)/CRV:2.3,3.3,4.3,5.4,9.1,10.1/rA:18nCC3HC3NNB4HHHHHHHC3NO1O1/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;/rC:1.6312,-.0964,-.1608;-.3243,-1.482,.5774;.3098,-2.1536,1.1311;-1.7049,-1.5066,.4246;.2044,-.4251,-.105;-1.9492,-.4176,-.3657;-2.8359,-2.5111,.941;-3.8682,-1.8772,1.1037;-2.867,-.1224,-.674;2.1576,-.8591,.4078;1.9692,-.0969,-1.1944;1.8003,.8842,.2783;-2.4531,-3.04,1.9691;-2.9948,-3.3513,.065;-.8156,.219,-.6805;-.7654,1.3932,-1.4784;.3262,1.8894,-1.6919;-1.8342,1.8094,-1.8874; Gaussian 16 GINC-IRENE3747 ZOUBRITL NO2_H-H2 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) optcyc=300 scfcyc=300 132.8727 0 1 AuxInfo=1/0/N:1,2,4,15,7,6,5,16,17,18/E:(9,10)/CRV:2.3,3.3,4.3,5.4,9.1,10.1/rA:18nCC3HC3NNB4HHHHHHHC3NO1O1/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;/rC:1.5821,.0106,-.1387;-.3376,-1.481,.6463;.3085,-2.1069,1.237;-1.6769,-1.5442,.4441;.19,-.3908,-.0711;-1.9328,-.4542,-.406;-2.8553,-2.5098,.9476;-3.668,-1.835,1.5756;-2.8529,-.2251,-.7468;2.1905,-.7988,.259;1.872,.1861,-1.1764;1.7604,.9103,.455;-2.3865,-3.3878,1.6544;-3.409,-2.9923,-.0371;-.8154,.2153,-.6958;-.6951,1.257,-1.5263;.3961,1.722,-1.7036;-1.6838,1.6804,-2.0571; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=NO2_H-H2.log nprocshared=64 mem=60GB chk=NO2_H-H2.chk # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=5,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 NO2_H-H2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 16 16 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 17 18 1.4504 1.0878 1.0917 1.0926 1.0762 1.3559 1.4077 1.4058 1.6045 1.3298 1.0076 1.3344 1.2288 1.2207 1.2284 1.3377 1.1993 1.1993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 15 15 17 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 16 16 16 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 17 18 18 108.2909 110.1055 111.0491 108.5805 108.8294 109.9242 130.3719 120.339 109.289 103.5244 134.9649 121.5092 126.7153 125.2856 107.9973 123.1673 111.5829 125.2495 108.3998 109.4197 108.414 110.673 109.0982 110.7732 107.6036 125.3498 126.9292 118.3934 118.3927 123.2139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 9 5 5 6 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 16 16 16 16 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 16 17 18 17 18 13.3452 -166.1013 131.9241 -47.5224 -106.0899 74.4636 179.4494 -0.0941 -0.4297 -179.9733 1.1496 -179.3255 -178.9571 0.5678 179.934 0.1604 -0.4448 179.7816 119.2832 -1.4987 -122.4114 -60.1963 179.0218 58.1092 179.0838 2.8022 -0.4497 -176.7313 0.1872 176.393 -179.5808 -3.3749 -2.3751 177.6248 -177.94 2.0599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00296 0.01097 0.01228 0.01553 0.01807 0.02088 0.02222 0.03698 0.04365 0.06602 0.07017 0.07786 0.07965 0.10543 0.11124 0.14924 0.15143 0.15926 0.16090 0.16178 0.16235 0.16830 0.17903 0.22458 0.22641 0.23111 0.23579 0.23727 0.24272 0.25067 0.25120 0.32784 0.34461 0.34577 0.35025 0.36309 0.36476 0.38927 0.40601 0.42105 0.44932 0.46425 0.50961 0.57360 0.64739 0.99301 1.04857 -3.62348235e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.76883 2.05432 2.05512 2.05501 2.03508 2.62474 2.57945 2.58491 3.02025 2.52560 1.91258 2.52746 2.30940 2.30093 2.31290 2.68478 2.30159 2.30107 1.86954 1.91598 1.91635 1.92435 1.92440 1.91284 2.25326 2.10820 1.92172 1.79981 2.31727 2.16572 2.17752 2.23785 1.86782 2.17807 1.94275 2.16236 1.88932 1.90033 1.86794 1.95824 1.91801 1.92729 1.89265 2.23129 2.15909 2.05726 2.02592 2.20000 0.00670 -3.13878 2.09616 -1.04931 -2.08304 1.05467 3.13718 -0.03418 -0.00577 3.10606 -0.00114 -3.13954 -3.14150 0.00328 -3.13058 0.00630 0.03740 -3.10891 2.56619 0.43297 -1.65046 -0.61042 -2.74364 1.45613 -3.13751 -0.01383 0.00074 3.12442 -0.00461 -3.12920 3.13232 0.00774 0.01423 -3.12844 3.13540 -0.00728 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00006 -0.00003 -0.00006 -0.00002 -0.00006 0.00000 -0.00002 0.00000 -0.00002 -0.00003 0.00000 -0.00003 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00007 -0.00006 -0.00006 -0.00009 -0.00009 0.00003 0.00004 -0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00004 -0.00003 -0.00003 -0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00004 0.00002 -0.00004 0.00001 -0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00001 0.00004 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00005 0.00000 0.00000 0.00005 0.00000 -0.00005 0.00001 -0.00003 -0.00003 -0.00002 0.00003 0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00006 -0.00004 -0.00007 -0.00005 -0.00007 -0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00005 -0.00006 -0.00007 -0.00007 -0.00008 -0.00009 -0.00002 0.00004 -0.00000 0.00006 0.00001 -0.00005 0.00003 -0.00003 -0.00007 -0.00006 0.00000 0.00001 2.76882 2.05432 2.05512 2.05501 2.03508 2.62473 2.57946 2.58491 3.02025 2.52560 1.91258 2.52746 2.30940 2.30093 2.31290 2.68479 2.30158 2.30107 1.86954 1.91597 1.91635 1.92435 1.92440 1.91284 2.25327 2.10820 1.92171 1.79982 2.31727 2.16571 2.17751 2.23785 1.86782 2.17807 1.94275 2.16236 1.88932 1.90035 1.86792 1.95824 1.91800 1.92730 1.89266 2.23129 2.15909 2.05726 2.02592 2.20000 0.00663 -3.13882 2.09610 -1.04936 -2.08311 1.05462 3.13718 -0.03421 -0.00576 3.10604 -0.00111 -3.13953 -3.14149 0.00328 -3.13062 0.00629 0.03738 -3.10889 2.56614 0.43291 -1.65052 -0.61049 -2.74372 1.45604 -3.13753 -0.01379 0.00074 3.12449 -0.00460 -3.12925 3.13235 0.00771 0.01416 -3.12851 3.13540 -0.00727 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000170 0.000045 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.018098e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 16 16 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 17 18 1.4652 1.0871 1.0875 1.0875 1.0769 1.389 1.365 1.3679 1.5982 1.3365 1.0121 1.3375 1.2221 1.2176 1.2239 1.4207 1.2179 1.2177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 15 15 17 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 16 16 16 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 17 18 18 107.1167 109.7774 109.799 110.2573 110.2602 109.5974 129.1024 120.7912 110.1063 103.1217 132.7696 124.0868 124.7625 128.2192 107.018 124.7939 111.3115 123.8939 108.2498 108.8811 107.025 112.199 109.8937 110.4256 108.4411 127.8437 123.7069 117.8724 116.0769 126.0506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 9 5 5 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 16 16 16 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 16 17 18 17 0.3836 -179.8388 120.1013 -60.1211 -119.3496 60.4279 179.7475 -1.9583 -0.3304 177.9639 -0.0651 -179.8824 -179.9948 0.188 -179.3692 0.361 2.1427 -178.1272 147.0316 24.8072 -94.5641 -34.9743 -157.1987 83.43 -179.7663 -0.7926 0.0426 179.0163 -0.2641 -179.2898 179.4689 0.4432 0.8155 -179.2467 179.6451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 8 No pseudopotential on this center. 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.8727 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-0.01230 -0.00160 -0.00070 -0.00021 0.00052 0.00147 -0.00034 0.00215 0.00068 0.00052 0.00459 0.00181 0.00149 0.00031 -0.00132 -0.00132 0.00066 -0.00485 0.00067 0.00043 -0.00293 -0.00054 0.00002 0.00013 0.00002 0.00002 -0.00415 -0.00008 -0.00983 0.00030 -0.00469 -0.00087 0.00004 0.00024 0.00002 0.00003 -0.00691 -0.00013 -0.01639 0.00052 0.14628 0.01477 0.00514 0.00426 -0.00419 0.01413 0.00219 0.00554 -0.00687 -0.00355 0.13789 -0.00016 -0.02870 0.00122 0.02541 -0.08185 0.00313 -0.03187 -0.00336 -0.00749 -0.07839 0.00089 -0.04264 -0.00009 0.03758 -0.11955 -0.00110 -0.04460 0.00020 0.00725 0.01698 0.00318 -0.00009 -0.00099 0.00018 -0.00011 0.02323 0.00046 0.05495 -0.00215 0.21421 0.02154 0.00764 0.00652 -0.00617 0.02080 0.00123 0.00807 -0.01395 -0.00742 0.20664 0.00051 -0.04293 0.00206 0.03749 -0.12078 0.00324 -0.04673 -0.00670 -0.01301 -0.11806 0.00075 -0.06358 -0.00024 0.05574 -0.17638 -0.00096 -0.06517 0.00099 0.01166 0.06064 0.01212 -0.00118 0.00497 -0.00400 -0.00015 0.05039 0.00224 0.11151 0.01083 0.20745 0.02273 0.00676 0.00617 -0.00884 0.02439 0.02822 0.01105 0.03963 0.00693 0.18433 -0.00187 -0.04041 -0.00025 0.04029 -0.14090 0.01035 -0.06217 -0.00739 -0.00494 -0.10342 0.00266 -0.06118 0.00092 0.05674 -0.20588 -0.00219 -0.08710 0.00748 0.00945 -0.12554 0.01605 -0.00399 -0.02075 0.00281 0.00561 -0.13433 0.01176 0.34091 -0.27516 -0.01073 0.00394 -0.00018 -0.00006 0.00435 0.01209 -0.08418 0.02120 -0.16609 -0.11538 0.02203 -0.00044 0.00266 0.00802 0.00517 -0.06198 -0.02374 -0.07199 -0.00820 -0.15539 -0.01658 0.00095 0.00239 -0.00634 0.00161 -0.09146 0.01046 -0.10271 -0.01412 0.09826 -0.00429 -0.00045 -0.00139 -0.00019 0.00073 0.00229 -0.00030 0.00262 -0.00017 0.00018 -0.00171 0.00003 -0.00294 -0.00005 0.00172 0.00227 0.00054 0.00571 0.00087 -0.00051 0.00732 0.00047 0.00009 0.00010 -0.00001 -0.00060 -0.00096 -0.00005 -0.00188 0.00078 0.01192 0.00108 -0.00008 0.00036 -0.00001 0.00072 -0.00008 0.00010 -0.00076 0.00002 0.00483 0.00011 -0.00212 0.00022 0.00132 0.00184 -0.00069 0.00427 -0.00100 0.00024 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 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 17 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 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 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|17 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|18 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 1.10436 0.88489 0.16586 0.23485 0.23658 0.74234 0.42698 0.55456 0.55927 0.49693 0.12194 0.33374 0.34591 0.12466 -0.01533 0.01940 0.01534 0.01211 0.00969 0.00784 0.01799 0.01004 1.10442 0.88463 0.23941 0.19944 0.19819 0.75874 0.53090 0.47292 0.48115 0.47603 0.19448 0.19728 0.29146 -0.28203 -0.01812 0.02855 0.01283 0.00911 0.01507 0.01187 0.01641 0.01997 0.26842 0.47654 0.00224 -0.07106 0.00727 0.00961 0.00893 1.10481 0.88442 0.24643 0.19302 0.16458 0.78809 0.55771 0.46310 0.41534 0.51247 0.15930 0.16441 0.22434 0.42714 -0.15852 -0.05719 -0.03043 0.01350 0.01258 0.01732 0.02715 0.01327 1.09534 0.89596 0.25868 0.26607 0.26918 0.85919 0.59663 0.60914 0.61533 0.63350 0.31965 0.38821 0.44837 -0.22764 0.01562 -0.05419 -0.05419 0.00820 0.00948 0.00418 0.00881 0.01209 1.09527 0.89588 0.26099 0.26850 0.27538 0.85415 0.59776 0.61405 0.62888 0.64192 0.32602 0.38084 0.45966 -0.22737 0.10085 -0.02212 -0.01426 0.00557 0.00733 0.00394 0.00730 0.01035 1.13165 0.85530 0.16542 0.16868 0.17658 0.58672 0.36877 0.37778 0.38838 0.36797 0.16623 0.18229 0.25050 0.03042 0.00602 0.00186 0.01921 0.01032 0.00875 0.01437 0.00498 0.02089 0.25746 0.54553 0.29214 0.02506 0.00628 0.00337 0.00304 0.26011 0.37393 -0.09482 -0.00968 0.02047 0.00882 0.01038 0.27076 0.47757 0.03305 0.01608 0.00573 0.00885 0.00765 0.26993 0.46674 0.01143 -0.01767 0.00404 0.00495 0.01317 0.26998 0.46642 0.01157 -0.01721 0.00315 0.01282 0.00618 0.25832 0.54801 0.28125 -0.00281 0.00263 0.00388 0.00639 0.25511 0.54172 0.24903 0.01094 0.00271 0.00501 0.00500 1.10425 0.88505 0.21677 0.21038 0.21756 0.75555 0.49298 0.50673 0.53131 0.28540 0.04617 0.02065 0.18271 0.26315 0.01653 0.04039 0.06279 0.01500 0.02884 0.01977 0.03069 0.03168 1.09571 0.89574 0.25976 0.25041 0.24250 0.90506 0.59625 0.59157 0.57711 0.50889 0.11849 0.32400 0.35459 0.18682 0.12665 0.06487 0.01675 0.01500 0.03744 0.01207 0.04474 0.03922 1.08467 0.90853 0.27973 0.34220 0.32666 1.03058 0.60816 0.71246 0.68294 0.93052 0.28617 0.50573 0.51936 -0.20781 -0.03601 0.00721 0.00545 0.00271 0.00462 0.00113 0.00562 0.00630 1.08467 0.90853 0.28390 0.34927 0.31485 1.03074 0.61606 0.72529 0.66305 0.93172 0.29638 0.52049 0.48201 -0.19736 -0.03090 0.00852 0.01388 0.00287 0.00571 0.00129 0.00522 0.00537 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C H C N N B H H H H H H H C N O O -0.409935 0.157297 0.298036 -0.142830 0.022378 -0.170878 -0.303102 -0.132880 0.430789 0.180302 0.247412 0.247085 -0.097670 -0.069528 0.035632 -0.263638 -0.006942 -0.021528 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.434037 -0.404304 -0.393763 -0.357174 -0.327645 -0.072621 0.032452 0.047090 0.053052 0.057209 2.568844 1.258492 1.063544 0.729480 1.070203 2.350644 0.166653 1.274779 0.222629 0.163527 4.948493731094D+02 7.7752 3.2762 -1.2420 8.5282 -74.7059 -83.9738 -67.4630 -20.5944 9.1773 11.7712 0.6750 -8.5929 7.9179 -20.5944 9.1773 11.7712 235.2345 101.1029 56.2393 122.3346 77.1927 -7.9245 72.8884 16.4807 18.9786 -26.8486 -1301.5791 -1150.0277 -492.3102 -416.5504 108.4977 -390.4170 322.0363 27.7495 289.1682 -533.8656 -307.6596 -293.1603 157.3154 51.9485 -96.3306 0 -496.6311367 5.416E-9 5.784E-6 0.5018701,-6.3886335,5.8867634,-15.311399,6.823099,8.751622 C01 [X(C4H8B1N3O2)] 3.0589997 1.28896 -0.4886435 0.000001370 -0.000008546 -0.000001473 -0.000001134 -0.000008137 -0.000004563 -0.000002450 -0.000007536 -0.000007334 -0.000000488 0.000001868 -0.000001811 0.000000626 -0.000000242 -0.000001584 -0.000001814 0.000006936 0.000000952 -0.000003082 0.000003545 -0.000003204 -0.000001702 0.000005067 0.000001936 0.000000405 0.000008333 0.000005724 0.000000640 -0.000011662 -0.000005991 -0.000000236 -0.000005385 -0.000003183 0.000005473 -0.000009779 0.000001078 -0.000005787 -0.000001791 -0.000005860 -0.000008338 0.000006858 -0.000006917 0.000002261 -0.000001166 0.000011052 0.000006485 0.000012536 -0.000000191 -0.000001195 0.000000332 0.000008888 0.000008965 0.000008769 0.000012480 132.8727 AuxInfo=1/0/N:1,2,4,15,7,6,5,16,17,18/E:(9,10)/CRV:2.3,3.3,4.3,5.4,9.1,10.1/rA:18nCC3HC3NNB4HHHHHHHC3NO1O1/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;/rC:1.631,-.0932,-.1561;-.3242,-1.4811,.5798;.3098,-2.1518,1.1347;-1.7041,-1.5081,.4235;.2046,-.4239,-.1028;-1.9482,-.4206,-.3694;-2.8354,-2.512,.9403;-3.8527,-1.8676,1.1485;-2.8655,-.1269,-.6804;2.1552,-.8417,.4328;1.9758,-.1161,-1.1872;1.7954,.8973,.2616;-2.4344,-3.0753,1.9425;-3.0318,-3.3224,.0443;-.815,.2173,-.682;-.7654,1.3904,-1.4819;.3254,1.8885,-1.6951;-1.8345,1.8033,-1.8933; Gaussian 16 GINC-IRENE3747 ZOUBRITL NO2_H-H2 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.8727 AuxInfo=1/0/N:1,2,4,15,7,6,5,16,17,18/E:(9,10)/CRV:2.3,3.3,4.3,5.4,9.1,10.1/rA:18nCC3HC3NNB4HHHHHHHC3NO1O1/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;/rC:1.631,-.0932,-.1561;-.3242,-1.4811,.5798;.3098,-2.1518,1.1347;-1.7041,-1.5081,.4235;.2046,-.4239,-.1028;-1.9482,-.4206,-.3694;-2.8354,-2.512,.9403;-3.8527,-1.8676,1.1485;-2.8655,-.1269,-.6804;2.1552,-.8417,.4328;1.9758,-.1161,-1.1872;1.7954,.8973,.2616;-2.4344,-3.0753,1.9425;-3.0318,-3.3224,.0443;-.815,.2173,-.682;-.7654,1.3904,-1.4819;.3254,1.8885,-1.6951;-1.8345,1.8033,-1.8933; NO2_H-H2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 16 16 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 17 18 1.4652 1.0871 1.0875 1.0875 1.0769 1.389 1.365 1.3679 1.5982 1.3365 1.0121 1.3375 1.2221 1.2176 1.2239 1.4207 1.2179 1.2177 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 15 15 17 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 16 16 16 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 17 18 18 107.1167 109.7774 109.799 110.2573 110.2602 109.5974 129.1024 120.7912 110.1063 103.1217 132.7696 124.0868 124.7625 128.2192 107.018 124.7939 111.3115 123.8939 108.2498 108.8811 107.025 112.199 109.8937 110.4256 108.4411 127.8437 123.7069 117.8724 116.0769 126.0506 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 9 5 5 6 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 16 16 16 16 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 16 17 18 17 18 0.3836 -179.8388 120.1013 -60.1211 -119.3496 60.4279 179.7475 -1.9583 -0.3304 177.9639 -0.0651 -179.8824 -179.9948 0.188 -179.3692 0.361 2.1427 -178.1272 147.0316 24.8072 -94.5641 -34.9743 -157.1987 83.43 -179.7663 -0.7926 0.0426 179.0163 -0.2641 -179.2898 179.4689 0.4432 0.8155 -179.2467 179.6451 -0.4171 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00210 0.00667 0.00864 0.00885 0.00938 0.01236 0.01715 0.03999 0.04197 0.04359 0.04410 0.05948 0.05970 0.07930 0.10496 0.10787 0.10984 0.11231 0.11464 0.13516 0.13947 0.16723 0.18120 0.19238 0.19850 0.20185 0.20531 0.20992 0.21322 0.22395 0.25412 0.27810 0.32220 0.33802 0.35267 0.35655 0.36039 0.37756 0.38258 0.39818 0.41874 0.44933 0.47189 0.51488 0.58324 0.62582 0.80902 Angle between quadratic step and forces= 75.87 degrees. 1 2 0.00006243 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.76883 2.05432 2.05512 2.05501 2.03508 2.62474 2.57945 2.58491 3.02025 2.52560 1.91258 2.52746 2.30940 2.30093 2.31290 2.68478 2.30159 2.30107 1.86954 1.91598 1.91635 1.92435 1.92440 1.91284 2.25326 2.10820 1.92172 1.79981 2.31727 2.16572 2.17752 2.23785 1.86782 2.17807 1.94275 2.16236 1.88932 1.90033 1.86794 1.95824 1.91801 1.92729 1.89265 2.23129 2.15909 2.05726 2.02592 2.20000 0.00670 -3.13878 2.09616 -1.04931 -2.08304 1.05467 3.13718 -0.03418 -0.00577 3.10606 -0.00114 -3.13954 -3.14150 0.00328 -3.13058 0.00630 0.03740 -3.10891 2.56619 0.43297 -1.65046 -0.61042 -2.74364 1.45613 -3.13751 -0.01383 0.00074 3.12442 -0.00461 -3.12920 3.13232 0.00774 0.01423 -3.12844 3.13540 -0.00728 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00012 -0.00007 -0.00012 -0.00008 -0.00012 -0.00007 -0.00002 -0.00003 0.00001 0.00000 0.00007 0.00003 0.00003 -0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00009 -0.00008 -0.00009 -0.00010 -0.00009 -0.00010 -0.00005 0.00009 -0.00001 0.00013 0.00002 -0.00011 0.00003 -0.00010 -0.00013 -0.00012 0.00002 0.00004 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00012 -0.00007 -0.00012 -0.00008 -0.00012 -0.00007 -0.00002 -0.00003 0.00001 0.00000 0.00007 0.00003 0.00003 -0.00000 -0.00003 -0.00002 -0.00002 -0.00001 -0.00009 -0.00008 -0.00009 -0.00010 -0.00009 -0.00010 -0.00005 0.00009 -0.00001 0.00013 0.00002 -0.00011 0.00003 -0.00010 -0.00013 -0.00012 0.00002 0.00004 2.76882 2.05432 2.05512 2.05501 2.03508 2.62473 2.57946 2.58491 3.02025 2.52560 1.91258 2.52746 2.30940 2.30093 2.31290 2.68480 2.30158 2.30106 1.86954 1.91597 1.91636 1.92435 1.92440 1.91284 2.25327 2.10820 1.92171 1.79982 2.31727 2.16571 2.17751 2.23785 1.86782 2.17806 1.94275 2.16237 1.88932 1.90035 1.86793 1.95822 1.91801 1.92730 1.89266 2.23130 2.15909 2.05726 2.02592 2.20000 0.00658 -3.13885 2.09604 -1.04939 -2.08316 1.05459 3.13716 -0.03421 -0.00575 3.10606 -0.00107 -3.13951 -3.14147 0.00328 -3.13061 0.00628 0.03738 -3.10892 2.56610 0.43289 -1.65055 -0.61052 -2.74372 1.45602 -3.13756 -0.01375 0.00074 3.12455 -0.00459 -3.12931 3.13235 0.00764 0.01410 -3.12856 3.13542 -0.00724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000215 0.000062 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.602837e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 16 16 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 17 18 1.4652 1.0871 1.0875 1.0875 1.0769 1.389 1.365 1.3679 1.5982 1.3365 1.0121 1.3375 1.2221 1.2176 1.2239 1.4207 1.2179 1.2177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 9 4 4 4 8 8 13 5 5 6 15 15 17 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 15 15 15 16 16 16 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 9 15 15 8 13 14 13 14 14 6 16 16 17 18 18 107.1167 109.7774 109.799 110.2573 110.2602 109.5974 129.1024 120.7912 110.1063 103.1217 132.7696 124.0868 124.7625 128.2192 107.018 124.7939 111.3115 123.8939 108.2498 108.8811 107.025 112.199 109.8937 110.4256 108.4411 127.8437 123.7069 117.8724 116.0769 126.0506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 7 7 2 2 2 6 6 6 1 1 2 2 4 4 9 9 5 5 6 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 15 15 15 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 15 15 15 15 15 15 15 15 16 16 16 2 15 2 15 2 15 6 7 6 7 1 15 1 15 9 15 9 15 8 13 14 8 13 14 6 16 6 16 5 16 5 16 17 18 17 0.3836 -179.8388 120.1013 -60.1211 -119.3496 60.4279 179.7475 -1.9583 -0.3304 177.9639 -0.0651 -179.8824 -179.9948 0.188 -179.3692 0.361 2.1427 -178.1272 147.0316 24.8072 -94.5641 -34.9743 -157.1987 83.43 -179.7663 -0.7926 0.0426 179.0163 -0.2641 -179.2898 179.4689 0.4432 0.8155 -179.2467 179.6451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.508121 0.000000 2.765761 1.076920 0.000000 3.668935 1.388951 2.230640 0.000000 1.465199 1.364986 2.127897 2.257400 0.000000 3.600534 2.159375 3.218368 1.367874 2.169317 0.000000 5.196239 2.738325 3.171661 1.598249 3.832684 2.622209 0.000000 5.909444 3.594828 4.172167 2.295911 4.484622 2.832815 1.222082 0.000000 4.527100 3.143220 4.180562 2.115510 3.138063 1.012094 2.883776 2.711053 0.000000 1.087101 2.564770 2.369500 3.916447 2.065476 4.202281 5.287064 6.136734 5.192068 0.000000 1.087520 3.205554 3.508680 4.251351 2.099485 4.019910 5.780444 6.518795 4.867747 1.784142 0.000000 1.087466 3.201679 3.502338 4.249568 2.099714 4.018653 5.790295 6.350753 4.864123 1.784128 1.777251 0.000000 5.461150 2.975089 3.005950 2.301401 4.263481 3.553657 1.217602 2.024958 3.969714 5.322806 6.164521 6.041355 0.000000 5.675320 3.317799 3.704735 2.279887 4.347074 3.124984 1.223932 2.002356 3.280884 5.762746 6.072272 6.415155 2.005179 0.000000 2.521114 2.171920 3.190267 2.233771 1.336491 1.337473 3.763279 4.114011 2.079162 3.344596 2.855688 2.857746 4.511228 4.239184 0.000000 3.114772 3.562336 4.533135 3.593477 2.476793 2.432339 5.037815 5.202376 2.711930 4.144677 3.141755 3.136934 5.869737 5.447522 1.420722 0.000000 2.828516 4.117147 4.932710 4.488249 2.810189 3.501228 6.024880 6.296872 3.908026 3.915391 2.645799 2.640424 6.744421 6.438077 2.262688 1.217948 0.000000 4.315636 4.379943 5.423016 4.043523 3.510610 2.698287 5.258502 5.176969 2.501863 5.322097 4.324486 4.317441 6.234847 5.608908 2.241005 1.217675 2.170645 0.000000 2.3246945 1.1018332 0.7556040 1 -496.631136713 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 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=1543211741. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.55D-14 1.75D-09 XBig12= 6.72D+01 5.47D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.55D-14 1.75D-09 XBig12= 1.82D+01 1.50D+00. 54 vectors produced by pass 2 Test12= 1.55D-14 1.75D-09 XBig12= 3.36D-01 9.76D-02. 54 vectors produced by pass 3 Test12= 1.55D-14 1.75D-09 XBig12= 4.17D-03 1.04D-02. 54 vectors produced by pass 4 Test12= 1.55D-14 1.75D-09 XBig12= 4.08D-05 9.64D-04. 54 vectors produced by pass 5 Test12= 1.55D-14 1.75D-09 XBig12= 3.02D-07 8.87D-05. 54 vectors produced by pass 6 Test12= 1.55D-14 1.75D-09 XBig12= 2.31D-09 4.34D-06. 24 vectors produced by pass 7 Test12= 1.55D-14 1.75D-09 XBig12= 1.38D-11 3.67D-07. 3 vectors produced by pass 8 Test12= 1.55D-14 1.75D-09 XBig12= 8.94D-14 3.02D-08. 2 vectors produced by pass 9 Test12= 1.55D-14 1.75D-09 XBig12= 5.16D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 407 with 57 vectors. Isotropic polarizability for W= 0.000000 121.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.434037 -0.404304 -0.393763 -0.357174 -0.327645 -0.072621 0.032452 0.047090 0.053052 0.057209 2.568844 1.258492 1.063543 0.729480 1.070203 2.350644 0.166653 1.274778 0.222629 0.163527 4.948493725980D+02 PT18439.500S 2021-03-13T17:38:42.000 -10.45483 -10.36754 -10.36220 -10.34729 -6.75232 -1.39793 -1.22078 -1.21819 -1.09116 -0.97280 -0.89992 -0.84570 -0.78241 -0.74558 -0.71161 -0.69519 -0.65163 -0.64468 -0.61955 -0.61707 -0.58462 -0.56152 -0.55169 -0.53615 -0.45127 -0.44639 -0.44226 -0.43404 -0.40430 -0.39376 -0.35717 -0.32765 -0.07262 0.03245 0.04709 0.05305 0.05721 0.06881 0.07623 0.08174 0.08526 0.09125 0.09755 0.10680 0.11146 0.11438 0.12722 0.12889 0.13962 0.14536 0.14633 0.15060 0.15595 0.15904 0.16952 0.17096 0.18106 0.18925 0.19724 0.20768 0.21117 0.21413 0.21712 0.22715 0.22891 0.23672 0.24139 0.24624 0.25118 0.25447 0.26208 0.26610 0.27579 0.27828 0.28605 0.29051 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184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 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|17 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|18 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 1.10436 0.88489 0.16586 0.23485 0.23658 0.74234 0.42698 0.55456 0.55927 0.49693 0.12194 0.33374 0.34591 0.12466 -0.01533 0.01940 0.01534 0.01211 0.00969 0.00784 0.01799 0.01004 1.10442 0.88463 0.23941 0.19944 0.19819 0.75874 0.53090 0.47292 0.48115 0.47603 0.19448 0.19728 0.29146 -0.28203 -0.01812 0.02855 0.01283 0.00911 0.01507 0.01187 0.01641 0.01997 0.26842 0.47654 0.00224 -0.07106 0.00727 0.00961 0.00893 1.10481 0.88442 0.24643 0.19302 0.16458 0.78809 0.55771 0.46310 0.41534 0.51247 0.15930 0.16441 0.22434 0.42714 -0.15852 -0.05719 -0.03043 0.01350 0.01258 0.01732 0.02715 0.01327 1.09534 0.89596 0.25868 0.26607 0.26918 0.85919 0.59663 0.60914 0.61533 0.63350 0.31965 0.38821 0.44837 -0.22764 0.01562 -0.05419 -0.05419 0.00820 0.00948 0.00418 0.00881 0.01209 1.09527 0.89588 0.26099 0.26850 0.27538 0.85415 0.59776 0.61405 0.62888 0.64192 0.32602 0.38084 0.45966 -0.22737 0.10085 -0.02212 -0.01426 0.00557 0.00733 0.00394 0.00730 0.01035 1.13165 0.85530 0.16542 0.16868 0.17658 0.58672 0.36877 0.37778 0.38838 0.36797 0.16623 0.18229 0.25050 0.03042 0.00602 0.00186 0.01921 0.01032 0.00875 0.01437 0.00498 0.02089 0.25746 0.54553 0.29214 0.02506 0.00628 0.00337 0.00304 0.26011 0.37393 -0.09482 -0.00968 0.02047 0.00882 0.01038 0.27076 0.47757 0.03305 0.01608 0.00573 0.00885 0.00765 0.26993 0.46674 0.01143 -0.01767 0.00404 0.00495 0.01317 0.26998 0.46642 0.01157 -0.01721 0.00315 0.01282 0.00618 0.25832 0.54801 0.28125 -0.00281 0.00263 0.00388 0.00639 0.25511 0.54172 0.24903 0.01094 0.00271 0.00501 0.00500 1.10425 0.88505 0.21677 0.21038 0.21756 0.75555 0.49298 0.50673 0.53131 0.28540 0.04617 0.02065 0.18271 0.26315 0.01653 0.04039 0.06279 0.01500 0.02884 0.01977 0.03069 0.03168 1.09571 0.89574 0.25976 0.25041 0.24250 0.90506 0.59625 0.59157 0.57711 0.50889 0.11849 0.32400 0.35459 0.18682 0.12665 0.06487 0.01675 0.01500 0.03744 0.01207 0.04474 0.03922 1.08467 0.90853 0.27973 0.34220 0.32666 1.03058 0.60816 0.71246 0.68294 0.93052 0.28617 0.50573 0.51936 -0.20781 -0.03601 0.00721 0.00545 0.00271 0.00462 0.00113 0.00562 0.00630 1.08467 0.90853 0.28390 0.34927 0.31485 1.03074 0.61606 0.72529 0.66305 0.93172 0.29638 0.52049 0.48201 -0.19736 -0.03090 0.00852 0.01388 0.00287 0.00571 0.00129 0.00522 0.00537 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C H C N N B H H H H H H H C N O O -0.409935 0.157297 0.298036 -0.142830 0.022378 -0.170878 -0.303102 -0.132880 0.430789 0.180302 0.247412 0.247085 -0.097670 -0.069528 0.035632 -0.263638 -0.006942 -0.021528 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 15 16 17 18 C C C N N B C N O O 0.264864 0.455333 -0.142830 0.022378 0.259911 -0.603181 0.035632 -0.263638 -0.006942 -0.021528 -0.00000 127.658 16.077 139.150 -2.589 -44.871 99.137 126.813 6.619 122.616 3.386 -34.732 93.864 -13.0697 -0.0008 -0.0005 0.0006 11.7481 24.2116 74.4538 79.9989 134.8261 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 74.0810 79.6712 134.7857 178.0777 181.4409 200.6062 260.0635 292.7118 375.4700 430.3433 551.2649 586.6171 616.7278 630.3538 719.9676 747.8334 757.3375 798.3961 860.5127 880.0889 891.7015 1016.7489 1076.5951 1143.1951 1154.1114 1160.6659 1161.6742 1183.5410 1206.1774 1251.9661 1347.5974 1396.2182 1425.0773 1440.1116 1474.4538 1486.6215 1511.8071 1592.4024 1630.8345 1649.5729 2376.1451 2400.0149 2433.5338 3098.3859 3194.5515 3202.7055 3297.8587 3638.8663 1.0332 7.2363 3.8548 3.4786 1.7769 1.5272 3.3968 3.8930 3.8876 7.5715 4.1122 4.6048 3.8838 3.6384 8.2079 3.5938 1.2390 1.3392 1.4824 7.3227 1.9537 4.9066 1.9179 1.2174 1.3301 1.1883 1.0767 1.3188 4.0014 1.6515 3.3322 5.1921 4.2575 5.2263 1.2366 1.0360 1.1885 8.2476 4.7514 10.1226 1.0406 1.1036 1.1052 1.0314 1.1073 1.1080 1.1003 1.0826 0.0033 0.0271 0.0413 0.0650 0.0345 0.0362 0.1354 0.1965 0.3229 0.8262 0.7363 0.9336 0.8704 0.8518 2.5067 1.1842 0.4187 0.5030 0.6467 3.3417 0.9153 2.9885 1.3097 0.9374 1.0438 0.9432 0.8561 1.0884 3.4299 1.5252 3.5653 5.9635 5.0942 6.3862 1.5840 1.3490 1.6005 12.3221 7.4454 16.2288 3.4618 3.7454 3.8561 5.8339 6.6578 6.6959 7.0503 8.4457 2.9043 4.7480 16.1846 28.1756 3.0190 0.1590 0.0059 2.9768 3.6013 3.9855 30.8701 3.6078 1.5973 5.8996 0.0770 47.7333 114.5510 9.0922 8.8252 44.9993 25.9763 13.5770 248.4500 30.5959 0.2646 7.8470 9.8070 157.9160 1.2260 192.4963 342.4603 283.4435 14.9569 707.9789 14.7967 18.7860 10.5061 253.8675 73.4563 221.2420 168.6384 297.0361 303.4852 5.5163 0.7322 1.8615 6.3069 180.9987 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.01 0.17 0.07 0.55 0.00 0.00 -0.02 -0.00 0.01 0.01 0.00 0.01 0.01 -0.00 0.01 0.01 0.24 -0.41 -0.32 -0.41 0.35 -0.22 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 0.01 -0.02 -0.03 0.02 -0.11 -0.15 0.01 -0.03 -0.05 0.01 -0.06 -0.09 -0.00 0.02 0.02 0.01 -0.04 -0.06 -0.00 0.01 0.01 -0.02 0.09 0.14 -0.01 0.14 0.04 -0.00 0.03 0.04 0.05 -0.28 -0.39 -0.10 0.11 -0.19 0.12 -0.21 0.06 -0.04 0.23 0.22 -0.02 -0.04 0.25 0.00 -0.02 -0.03 -0.00 0.02 0.02 -0.05 0.27 0.39 0.03 -0.20 -0.30 0.02 -0.08 -0.11 0.00 0.02 0.03 0.01 -0.05 -0.07 -0.01 0.05 0.08 -0.01 0.05 0.08 -0.02 0.14 0.21 0.02 -0.13 -0.21 -0.09 -0.29 -0.28 -0.03 0.15 0.22 0.02 -0.10 -0.14 -0.11 -0.16 -0.15 0.16 -0.07 -0.18 -0.08 -0.25 -0.24 0.28 0.00 -0.38 -0.02 0.13 0.19 -0.00 -0.00 0.00 0.00 -0.03 -0.05 0.01 -0.09 -0.12 0.08 0.02 0.05 0.07 -0.06 -0.01 0.07 -0.08 -0.03 0.06 -0.01 -0.00 0.09 -0.04 0.01 0.10 0.01 0.03 -0.18 0.19 -0.13 -0.04 0.46 -0.24 0.10 0.03 0.05 0.11 -0.01 -0.01 0.09 0.13 0.05 0.03 -0.01 0.15 -0.47 0.05 -0.10 -0.29 0.28 -0.19 0.09 -0.01 0.04 -0.03 -0.03 0.01 -0.10 0.08 -0.08 -0.11 -0.15 0.08 -0.03 0.08 0.09 0.01 -0.08 -0.12 0.02 -0.13 -0.20 -0.00 -0.02 -0.03 -0.01 -0.03 -0.05 -0.02 0.05 0.07 0.01 -0.00 0.05 0.02 0.00 0.06 -0.03 0.08 0.13 0.02 -0.17 -0.27 -0.02 0.61 0.09 -0.10 -0.11 0.57 0.06 0.05 0.06 -0.02 -0.06 0.11 -0.02 0.05 0.06 0.01 -0.00 -0.01 0.02 -0.05 -0.04 0.02 0.00 -0.05 -0.01 0.04 0.05 0.02 -0.09 -0.12 0.02 -0.13 -0.19 0.01 -0.04 -0.05 0.00 -0.01 -0.02 -0.01 0.03 0.05 -0.00 0.02 0.04 0.03 0.07 0.05 -0.02 0.07 0.11 -0.07 0.35 0.50 0.16 -0.44 0.11 -0.13 0.24 -0.40 0.02 0.09 0.07 -0.08 -0.05 0.12 -0.01 0.05 0.06 -0.00 0.01 0.01 0.00 0.00 0.01 0.01 -0.02 -0.04 -0.06 0.22 -0.16 0.08 0.01 0.03 0.16 0.06 -0.00 0.07 -0.07 0.08 -0.02 0.03 -0.03 -0.02 -0.09 0.06 -0.11 0.05 -0.06 -0.01 0.25 -0.18 -0.07 -0.17 0.12 0.09 0.32 -0.17 -0.14 0.22 -0.19 -0.17 0.26 -0.23 -0.39 -0.09 -0.04 -0.16 0.16 -0.15 -0.07 -0.05 -0.00 0.00 -0.05 0.03 0.07 -0.14 0.12 0.07 0.06 -0.03 0.01 -0.04 -0.09 0.01 -0.01 -0.02 0.01 0.01 0.01 0.03 -0.15 -0.19 -0.02 0.16 0.22 0.02 -0.10 -0.13 -0.03 0.03 0.05 0.12 0.27 0.08 0.02 -0.11 -0.13 0.05 -0.18 -0.31 -0.27 -0.01 -0.19 0.29 -0.10 -0.06 0.02 0.22 0.14 -0.34 -0.15 0.30 -0.03 0.14 0.20 -0.01 0.03 0.04 0.01 -0.04 -0.05 0.01 -0.00 -0.02 0.09 -0.18 0.15 0.11 0.05 -0.02 0.20 0.11 -0.05 0.12 -0.06 0.06 0.01 0.07 -0.05 0.01 -0.09 0.06 0.01 0.04 -0.03 0.10 0.23 -0.13 -0.06 -0.20 0.14 -0.17 -0.33 0.20 0.25 -0.23 0.20 0.25 -0.24 0.21 -0.22 -0.06 0.00 -0.05 0.12 -0.08 -0.08 0.02 -0.03 -0.14 0.05 -0.05 -0.06 -0.09 0.05 -0.05 0.20 -0.14 -0.07 0.01 -0.01 0.02 -0.14 0.11 0.10 -0.09 0.09 0.01 -0.19 0.15 -0.02 -0.11 0.06 0.05 -0.13 0.11 -0.20 -0.21 0.10 -0.14 -0.08 0.04 0.01 -0.20 0.14 0.06 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