Gaussian 09 11-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) 159.7692 0 1 AuxInfo=1/0/N:1,2,4,8,14,15,7,6,5/E:(5,6)/CRV:2.3,3.3,4.4,8.2/rA:15nCC3HC3NN2NB4HHHHHClCl/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s8;/rC:1.5259,.1831,.0443;-.4539,-1.022,1.0471;-.0609,-1.0367,2.0489;-1.6297,-1.5193,.5295;.2213,-.468,.0116;-.4252,-.5719,-1.117;-1.5247,-1.1997,-.7816;-2.897,-2.2624,1.1901;-2.2085,-1.4307,-1.4946;2.2709,-.5318,.3896;1.7586,.5109,-.9653;1.4802,1.0378,.7172;-3.5442,-1.5051,1.8585;-2.2576,-3.6677,2.2611;-3.9741,-2.9072,-.229; g09 Output=MeQHBCl2-H2_NBO.log NProcShared=4 Mem=14GB Chk=MeQHBCl2-H2_NBO_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,73=1,87=20/1,7 99/5=1,9=1/99 MeQHBCl2-H2 NBO NBO (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 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 17 No pseudopotential on this center. 15 17 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.7692 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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 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 8 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 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 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 15 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-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 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 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|8 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|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 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|15 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10434 0.88492 0.18021 0.22087 0.23823 0.74183 0.45455 0.53151 0.56152 0.50195 0.14800 0.29073 0.35114 0.13396 -0.00159 0.00868 0.00062 0.01168 0.00456 0.00955 0.01269 0.01761 1.10437 0.88465 0.22177 0.19378 0.22659 0.75771 0.50929 0.48114 0.50450 0.49338 0.18844 0.27907 0.17872 0.30169 0.02377 0.01449 0.03447 0.01559 0.02435 0.01336 0.00997 0.00845 0.26678 0.47465 0.00285 -0.04255 0.00538 0.00563 0.01515 1.10464 0.88450 0.23804 0.18316 0.19857 0.78144 0.54501 0.45340 0.46603 0.45516 0.21520 0.29643 0.10921 0.01294 -0.01360 -0.00659 -0.09221 0.02391 0.01508 0.01591 0.01175 0.01010 1.09540 0.89598 0.26398 0.27387 0.24988 0.87409 0.60847 0.62562 0.57992 0.59599 0.34291 0.46492 0.25565 -0.23919 -0.05530 -0.06182 -0.08609 0.01295 0.01653 0.01234 0.00707 0.00694 1.09589 0.89544 0.21857 0.23820 0.28017 0.93308 0.52119 0.55192 0.63100 0.81678 0.18082 0.35018 0.24511 -0.13702 0.05963 0.02779 0.04416 0.01458 0.01552 0.00982 0.00946 0.01066 1.09534 0.89589 0.25515 0.27074 0.27028 0.86925 0.59376 0.62313 0.61640 0.60744 0.30580 0.44482 0.31903 -0.12468 0.09046 -0.00679 0.01335 0.00947 0.01460 0.00739 0.00815 0.00715 1.13250 0.85527 0.15587 0.14295 0.13944 0.61940 0.39494 0.38975 0.37973 0.25199 0.11928 0.16565 0.11845 0.11634 0.08735 0.08233 0.08404 0.02473 0.03863 0.03631 0.02334 0.03417 0.25949 0.37248 -0.05951 0.01066 0.01534 0.00974 0.01392 0.26963 0.46997 0.02058 -0.00805 0.00822 0.00796 0.00597 0.26894 0.46751 0.01743 0.00310 0.00377 0.00555 0.01289 0.26971 0.47086 0.02282 -0.00736 0.00312 0.01065 0.00836 0.26525 0.53094 0.14391 -0.09719 0.00387 0.00456 0.00377 0.77751 1.18746 0.89394 1.08946 0.98740 1.04215 -0.07033 -0.06599 -0.03981 -0.06277 1.54237 1.54501 1.54361 0.42819 0.42328 0.42587 0.37880 0.35187 0.36663 1.02528 0.94310 0.98432 0.54919 0.42225 0.48019 0.00167 0.00167 0.00513 0.00211 0.00280 0.77751 1.18746 0.89396 1.08943 0.98477 1.05175 -0.08104 -0.04417 -0.06178 -0.06968 1.54350 1.54245 1.54504 0.42613 0.42811 0.42321 0.36702 0.37713 0.35188 0.99210 1.02824 0.94097 0.50674 0.55538 0.41473 0.00234 0.00481 0.00266 0.00143 0.00184 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N N B H H H H H Cl Cl -0.407574 -0.469538 0.272089 0.091894 0.259875 -0.012974 -0.186138 -0.392496 0.377880 0.225726 0.220816 0.221834 0.144902 -0.162384 -0.183915 0.00000 alpha 38 39 40 41 42 43 44 45 46 47 O O O O O V V V V V -0.393964 -0.375485 -0.364715 -0.354582 -0.343500 -0.002817 0.030553 0.047696 0.053547 0.057670 1.688078 2.277181 2.155835 2.411820 1.948372 2.036985 0.165441 0.930136 0.233112 0.289843 1.224318146406D+03 9.3578 7.7125 -2.7501 12.4344 -91.1002 -97.8047 -72.3404 -25.0916 12.1468 12.9009 -4.0184 -10.7229 14.7414 -25.0916 12.1468 12.9009 460.3058 496.1049 -121.5208 205.9140 217.1096 -62.7124 129.7630 151.4142 -79.7075 -32.6647 -2850.3380 -2617.8213 -730.0634 -1347.0415 302.4160 -1332.2282 526.0390 304.6362 437.8086 -1063.8926 -552.6211 -579.1022 193.5757 183.7272 -397.3384 GINC-INSTRUMENT5 MEDEA 2021-05-11T00:00:00.000 0 MeQHBCl2-H2 NBO NBO 0 1 Version=AM64L-G09RevD.01 HF=-1227.4920172 RMSD=2.815e-09 Dipole=3.6816484,3.0343147,-1.0819885 Quadrupole=-2.9876045,-7.972234,10.9598386,-18.6550245,9.0308234,9.5914765 PG=C01 [X(C3H6B1Cl2N3)] 0 1.525916 0.183102 0.044343 0 -0.453901 -1.02202 1.047103 0 -0.060855 -1.036684 2.048944 0 -1.62966 -1.5193 0.52953 0 0.221265 -0.468036 0.01163 0 -0.425192 -0.571862 -1.117042 0 -1.52471 -1.199663 -0.781645 0 -2.897 -2.262395 1.190099 0 -2.208472 -1.430717 -1.494581 0 2.270915 -0.531806 0.389639 0 1.75857 0.510867 -0.965331 0 1.480221 1.037847 0.71717 0 -3.544211 -1.505128 1.858505 0 -2.257614 -3.66775 2.261099 0 -3.974069 -2.907249 -0.22899 Gaussian 09 GINC-INSTRUMENT5 MEDEA MeQHBCl2-H2 NBO ESP AM64L-G09RevD.01 11-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) 159.7692 0 1 AuxInfo=1/0/N:1,2,4,8,14,15,7,6,5/E:(5,6)/CRV:2.3,3.3,4.4,8.2/rA:15nCC3HC3NN2NB4HHHHHClCl/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s8;/rC:1.5259,.1831,.0443;-.4539,-1.022,1.0471;-.0609,-1.0367,2.0489;-1.6297,-1.5193,.5295;.2213,-.468,.0116;-.4252,-.5719,-1.117;-1.5247,-1.1997,-.7816;-2.897,-2.2624,1.1901;-2.2085,-1.4307,-1.4946;2.2709,-.5318,.3896;1.7586,.5109,-.9653;1.4802,1.0378,.7172;-3.5442,-1.5051,1.8585;-2.2576,-3.6677,2.2611;-3.9741,-2.9072,-.229; NProcShared=4 Mem=14GB Chk=MeQHBCl2-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 MeQHBCl2-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 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 5 10 11 12 3 4 5 7 8 6 7 9 13 14 15 1.4585 1.0887 1.0867 1.0887 1.0763 1.3775 1.3546 1.3536 1.6108 1.3048 1.3098 1.0145 1.1996 1.8791 1.8947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 15 14 15 15 109.03 107.7772 109.0754 110.256 110.3793 110.265 131.035 122.3502 106.6093 102.2701 133.1561 124.5517 127.6828 119.8746 112.4411 103.4465 115.2328 125.0763 119.6699 111.2081 108.122 107.2848 109.7625 108.9943 111.4559 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 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 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 15 13 14 15 7 7 4 9 60.4272 -119.102 -179.891 0.5798 -60.1726 120.2982 -179.2068 2.5017 -0.0702 -178.3617 -0.3471 179.2113 -179.5762 -0.0178 0.1437 178.4648 178.6306 -3.0484 70.7539 -49.8173 -170.1433 -107.219 132.2098 11.8838 179.6974 0.1005 -0.1548 -178.5735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 4.00e-02 1.00e-07 1.00e-06 100 100 Berny optimization. local minimum Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00152 0.01051 0.01688 0.02245 0.02334 0.04979 0.05578 0.07132 0.07629 0.07765 0.09438 0.14387 0.15794 0.15964 0.16098 0.16163 0.16808 0.19657 0.20457 0.21935 0.22909 0.23327 0.23629 0.23828 0.24169 0.24707 0.34615 0.34893 0.35163 0.35422 0.36457 0.38894 0.45323 0.47000 0.50619 0.55557 0.62934 0.68537 -5.75942811e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.75608 2.05779 2.05360 2.05671 2.03398 2.60306 2.55980 2.55811 3.04407 2.46572 2.47542 1.91714 2.26710 3.55065 3.57925 1.90495 1.88162 1.90088 1.92504 1.92627 1.92426 2.28737 2.13509 1.86063 1.78499 2.32419 2.17360 2.22857 2.09167 1.96268 1.80529 2.01119 2.18319 2.08852 1.94177 1.88649 1.87255 1.91458 1.90242 1.94604 1.18439 -1.93060 -3.00763 0.16056 -0.91971 2.24848 -3.12662 0.04586 -0.00042 -3.11112 0.01009 3.12672 -3.11777 -0.00114 0.00191 3.11747 3.11615 -0.05147 1.24642 -0.85667 -2.95738 -1.85853 2.32157 0.22085 3.12102 0.00220 -0.00258 -3.11966 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -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 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2.05671 2.03398 2.60306 2.55980 2.55811 3.04406 2.46572 2.47542 1.91714 2.26710 3.55064 3.57925 1.90495 1.88162 1.90089 1.92503 1.92628 1.92426 2.28736 2.13510 1.86063 1.78499 2.32418 2.17361 2.22857 2.09167 1.96268 1.80529 2.01119 2.18319 2.08852 1.94177 1.88650 1.87255 1.91458 1.90242 1.94603 1.18436 -1.93061 -3.00768 0.16054 -0.91977 2.24845 -3.12663 0.04587 -0.00041 -3.11110 0.01011 3.12672 -3.11775 -0.00115 0.00191 3.11746 3.11614 -0.05150 1.24645 -0.85664 -2.95735 -1.85848 2.32162 0.22091 3.12100 0.00221 -0.00259 -3.11966 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000080 0.000023 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.269691e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 5 10 11 12 3 4 5 7 8 6 7 9 13 14 15 1.4585 1.0889 1.0867 1.0884 1.0763 1.3775 1.3546 1.3537 1.6109 1.3048 1.3099 1.0145 1.1997 1.8789 1.8941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 15 14 15 15 109.1458 107.8088 108.9124 110.2965 110.3672 110.2521 131.0565 122.3316 106.6061 102.2722 133.166 124.5382 127.6877 119.8438 112.4534 103.4357 115.2324 125.0878 119.6632 111.2554 108.088 107.2892 109.6974 109.0005 111.4998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 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 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 15 13 14 15 7 7 4 67.8607 -110.615 -172.3247 9.1996 -52.6957 128.8286 -179.1421 2.6276 -0.0238 -178.2541 0.5782 179.1476 -178.6349 -0.0655 0.1093 178.6179 178.5424 -2.949 71.4144 -49.0835 -169.4454 -106.4862 133.0159 12.654 178.821 0.1262 -0.1478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 No pseudopotential on this center. 8 5 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 17 No pseudopotential on this center. 15 17 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.7692 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1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|15 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10434 0.88492 0.18004 0.22125 0.23804 0.74184 0.45456 0.53167 0.56115 0.50152 0.14873 0.29408 0.34683 0.13267 -0.00391 0.01578 -0.00389 0.01185 0.00368 0.01023 0.01218 0.01820 1.10437 0.88465 0.22130 0.19390 0.22689 0.75782 0.50876 0.48116 0.50485 0.49228 0.18878 0.27990 0.17893 0.28804 0.01676 0.02603 0.03720 0.01567 0.02434 0.01343 0.00993 0.00838 0.26677 0.47425 0.00321 -0.04240 0.00534 0.00561 0.01521 1.10464 0.88450 0.23782 0.18320 0.19874 0.78146 0.54469 0.45353 0.46619 0.45521 0.21529 0.29777 0.10872 0.01141 -0.01029 -0.00315 -0.08750 0.02397 0.01516 0.01587 0.01168 0.01006 1.09540 0.89598 0.26390 0.27413 0.24972 0.87410 0.60849 0.62593 0.57960 0.59596 0.34355 0.46536 0.25472 -0.23661 -0.05217 -0.06672 -0.08381 0.01294 0.01650 0.01251 0.00695 0.00693 1.09589 0.89544 0.21908 0.23760 0.28028 0.93300 0.52207 0.55093 0.63120 0.81705 0.18321 0.34867 0.24374 -0.13209 0.05225 0.03165 0.04529 0.01466 0.01540 0.00992 0.00953 0.01051 1.09534 0.89589 0.25514 0.27073 0.27026 0.86925 0.59378 0.62314 0.61632 0.60757 0.30616 0.44509 0.31817 -0.12757 0.08554 -0.00555 0.01341 0.00948 0.01454 0.00749 0.00809 0.00715 1.13250 0.85527 0.15719 0.14344 0.13771 0.61940 0.39687 0.39038 0.37748 0.25118 0.12190 0.16754 0.11393 0.11336 0.08928 0.08308 0.08131 0.02514 0.03847 0.03668 0.02286 0.03410 0.25951 0.37253 -0.05978 0.01077 0.01519 0.00984 0.01396 0.26961 0.46940 0.01522 -0.00932 0.00828 0.00832 0.00552 0.26904 0.46763 0.01847 0.00296 0.00352 0.00630 0.01240 0.26981 0.47172 0.02811 -0.00580 0.00315 0.00973 0.00932 0.26522 0.53093 0.14333 -0.09656 0.00400 0.00464 0.00356 0.77751 1.18746 0.89394 1.08946 0.98737 1.04218 -0.06989 -0.06646 -0.04064 -0.06148 1.54236 1.54486 1.54376 0.42820 0.42356 0.42557 0.37891 0.35339 0.36503 1.02553 0.94797 0.97928 0.54965 0.42990 0.47228 0.00175 0.00177 0.00521 0.00197 0.00271 0.77751 1.18746 0.89396 1.08943 0.98480 1.05162 -0.08132 -0.04534 -0.06090 -0.06943 1.54340 1.54254 1.54505 0.42631 0.42794 0.42320 0.36802 0.37623 0.35184 0.99491 1.02554 0.94072 0.51110 0.55101 0.41444 0.00232 0.00466 0.00283 0.00138 0.00190 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N N B H H H H H Cl Cl -0.405762 -0.463366 0.272014 0.081011 0.256640 -0.015291 -0.179427 -0.389053 0.377985 0.232978 0.219679 0.213957 0.144883 -0.163122 -0.183127 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 38 39 40 41 42 43 44 45 46 47 O O O O O V V V V V -0.393949 -0.375433 -0.364771 -0.354679 -0.343443 -0.003004 0.030553 0.047705 0.053497 0.057826 1.688276 2.277174 2.155084 2.412030 1.948144 2.035404 0.165380 0.919987 0.234961 0.293889 1.224318826162D+03 9.3408 7.6970 -2.8089 12.4252 -90.9904 -97.6240 -72.5659 -25.0482 12.2835 13.0469 -3.9304 -10.5639 14.4942 -25.0482 12.2835 13.0469 458.8563 494.7220 -123.4982 205.7096 216.9231 -63.5368 130.0031 152.2021 -80.3904 -32.8802 -2834.4521 -2605.1521 -747.0690 -1346.8084 307.4223 -1332.0016 524.6359 311.8087 441.0083 -1061.0775 -555.7307 -580.9943 194.9685 185.0844 -398.3026 0 -1227.4920337 5.743E-9 9.395E-6 -2.9221216,-7.8539776,10.7760991,-18.6227045,9.1325062,9.7000477 C01 [X(C3H6B1Cl2N3)] 3.6749716 3.0282182 -1.1051066 -0.000004558 0.000007459 0.000008599 0.000004368 -0.000005491 -0.000001199 0.000003114 -0.000015507 -0.000000606 -0.000001101 -0.000004875 -0.000004949 -0.000002900 0.000006689 0.000006899 -0.000006324 0.000015001 0.000002139 -0.000001515 0.000010828 0.000002922 0.000007167 -0.000012337 -0.000004553 -0.000003888 0.000015166 -0.000000399 -0.000001642 0.000008049 -0.000003503 -0.000006897 0.000018823 0.000010562 -0.000003628 0.000001450 0.000013981 0.000004742 -0.000020608 0.000003021 0.000010360 -0.000022801 -0.000022057 0.000002703 -0.000001846 -0.000010857 159.7692 AuxInfo=1/0/N:1,2,4,8,14,15,7,6,5/E:(5,6)/CRV:2.3,3.3,4.4,8.2/rA:15nCC3HC3NN2NB4HHHHHClCl/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s8;/rC:1.5283,.1777,.0437;-.4622,-1.0075,1.0491;-.0767,-1.0078,2.054;-1.6314,-1.5167,.5284;.2186,-.4632,.0122;-.4177,-.5849,-1.1205;-1.517,-1.2138,-.786;-2.9017,-2.2556,1.1882;-2.1948,-1.4552,-1.5012;2.2873,-.5713,.2644;1.7064,.6182,-.9337;1.5245,.9505,.8101;-3.5655,-1.4895,1.83;-2.2647,-3.6284,2.3016;-3.9521,-2.9432,-.23; Gaussian 16 GINC-IRENE3695 ZOUBRITL MeQHBCl2-H2 ES64L-G16RevC.01 8-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 159.7692 0 1 AuxInfo=1/0/N:1,2,4,8,14,15,7,6,5/E:(5,6)/CRV:2.3,3.3,4.4,8.2/rA:15nCC3HC3NN2NB4HHHHHClCl/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s8;/rC:1.5801,.0284,-.0164;-.3249,-1.4043,.8177;.2664,-1.9448,1.5364;-1.6622,-1.4943,.5003;.2005,-.444,.0199;-.6879,.0832,-.7759;-1.7887,-.5576,-.4716;-2.8795,-2.4008,1.0251;-2.6383,-.3223,-.9675;2.2387,-.8193,-.1969;1.6634,.7494,-.8252;1.8203,.4992,.9355;-3.8949,-2.0842,.453;-3.1072,-2.0918,2.8552;-2.5048,-4.1877,.6208; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBCl2-H2.log nprocshared=64 mem=30GB chk=MeQHBCl2-H2.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=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=300,18=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=300,18=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 MeQHBCl2-H2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 5 10 11 12 3 4 5 7 8 6 7 9 13 14 15 1.4587 1.0885 1.0867 1.0888 1.0762 1.3774 1.3546 1.3557 1.6059 1.3041 1.3096 1.0116 1.2077 1.87 1.87 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 15 14 15 15 108.9154 107.8067 109.0836 110.2984 110.379 110.2982 130.8848 122.4296 106.6856 102.164 134.2283 123.6071 127.667 119.8842 112.4467 103.4728 115.2308 126.1987 118.5703 109.5479 108.5913 108.4742 108.5341 108.4569 113.1955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 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 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 15 13 14 15 7 7 4 9 56.0829 -124.4791 175.7678 -4.7942 -64.4523 114.9858 179.9915 -0.2864 -0.0253 179.6968 -0.5261 -179.999 179.4889 0.0161 0.029 179.8636 -179.7319 0.1027 178.2924 59.9127 -63.4894 -2.0338 -120.4134 116.1845 -179.5173 0.0014 -0.0198 -179.8679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00155 0.01165 0.01715 0.02105 0.02353 0.04962 0.05320 0.07015 0.07428 0.08139 0.09302 0.12744 0.14951 0.15649 0.16004 0.16619 0.17363 0.18846 0.19116 0.20995 0.22891 0.23185 0.24396 0.25123 0.27012 0.31679 0.35016 0.35098 0.36381 0.36677 0.36815 0.38119 0.45838 0.46651 0.47094 0.55158 0.61343 0.64863 -9.84793916e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.75613 2.05741 2.05364 2.05744 2.03388 2.60315 2.55983 2.55802 3.04398 2.46578 2.47515 1.91711 2.26696 3.55092 3.58038 1.90293 1.88107 1.90372 1.92433 1.92648 1.92449 2.28699 2.13541 1.86068 1.78495 2.32401 2.17384 2.22849 2.09221 1.96247 1.80548 2.01119 2.18299 2.08863 1.94095 1.88708 1.87247 1.91572 1.90231 1.94527 1.05465 -2.07872 -3.13969 0.01012 -1.05021 2.09960 -3.12775 0.04366 -0.00123 -3.11300 -0.00606 3.12783 -3.13420 -0.00031 0.00251 3.11480 3.11769 -0.05320 1.23489 -0.86948 -2.96956 -1.87132 2.30750 0.20741 3.13631 0.00175 -0.00270 -3.11669 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00003 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00003 0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 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 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00003 0.00001 0.00002 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00003 0.00003 0.00003 0.00006 0.00006 0.00006 -0.00001 0.00001 -0.00001 0.00001 2.75613 2.05741 2.05364 2.05744 2.03388 2.60315 2.55983 2.55803 3.04397 2.46578 2.47516 1.91711 2.26696 3.55092 3.58039 1.90293 1.88106 1.90373 1.92433 1.92649 1.92449 2.28699 2.13542 1.86068 1.78495 2.32401 2.17383 2.22848 2.09221 1.96247 1.80548 2.01119 2.18299 2.08863 1.94094 1.88709 1.87247 1.91571 1.90231 1.94527 1.05467 -2.07869 -3.13968 0.01014 -1.05020 2.09963 -3.12776 0.04367 -0.00123 -3.11298 -0.00604 3.12783 -3.13419 -0.00032 0.00251 3.11479 3.11768 -0.05324 1.23492 -0.86944 -2.96953 -1.87126 2.30756 0.20747 3.13631 0.00176 -0.00271 -3.11669 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000097 0.000028 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.184759e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 5 10 11 12 3 4 5 7 8 6 7 9 13 14 15 1.4585 1.0887 1.0867 1.0887 1.0763 1.3775 1.3546 1.3536 1.6108 1.3048 1.3098 1.0145 1.1996 1.8791 1.8947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 15 14 15 15 109.03 107.7773 109.0754 110.256 110.3793 110.2651 131.0349 122.3502 106.6093 102.2701 133.1562 124.5517 127.6828 119.8746 112.4411 103.4464 115.2328 125.0763 119.6699 111.208 108.122 107.2849 109.7625 108.9943 111.4559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 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 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 15 13 14 15 7 7 4 60.4272 -119.102 -179.891 0.5798 -60.1726 120.2982 -179.2068 2.5017 -0.0702 -178.3617 -0.347 179.2113 -179.5762 -0.0178 0.1438 178.4648 178.6306 -3.0484 70.7539 -49.8173 -170.1433 -107.219 132.2098 11.8838 179.6974 0.1005 -0.1548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 No pseudopotential on this center. 8 5 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 17 No pseudopotential on this center. 15 17 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 159.7692 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3S 4S 5PX 5PY 5PZ 14 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 15 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-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 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 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|8 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|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 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|15 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10434 0.88492 0.18022 0.22088 0.23822 0.74185 0.45455 0.53152 0.56151 0.50189 0.14798 0.29074 0.35110 0.13403 -0.00158 0.00871 0.00061 0.01169 0.00456 0.00956 0.01268 0.01760 1.10437 0.88464 0.22177 0.19378 0.22658 0.75771 0.50931 0.48112 0.50444 0.49334 0.18835 0.27904 0.17877 0.30193 0.02393 0.01451 0.03444 0.01558 0.02435 0.01337 0.00997 0.00845 0.26683 0.47467 0.00293 -0.04252 0.00538 0.00563 0.01517 1.10464 0.88450 0.23803 0.18318 0.19858 0.78142 0.54502 0.45345 0.46602 0.45510 0.21508 0.29642 0.10916 0.01260 -0.01373 -0.00667 -0.09228 0.02391 0.01508 0.01591 0.01175 0.01010 1.09540 0.89598 0.26399 0.27386 0.24988 0.87411 0.60847 0.62561 0.57990 0.59597 0.34297 0.46491 0.25565 -0.23913 -0.05545 -0.06176 -0.08626 0.01295 0.01653 0.01234 0.00707 0.00694 1.09589 0.89544 0.21856 0.23820 0.28017 0.93308 0.52116 0.55192 0.63099 0.81678 0.18081 0.35017 0.24512 -0.13691 0.05955 0.02773 0.04419 0.01458 0.01552 0.00982 0.00946 0.01066 1.09534 0.89589 0.25515 0.27075 0.27027 0.86922 0.59377 0.62315 0.61639 0.60752 0.30589 0.44489 0.31902 -0.12465 0.09024 -0.00693 0.01331 0.00947 0.01460 0.00739 0.00815 0.00715 1.13248 0.85528 0.15577 0.14303 0.13946 0.61931 0.39497 0.38975 0.37972 0.25257 0.11934 0.16557 0.11861 0.11634 0.08739 0.08237 0.08408 0.02471 0.03860 0.03630 0.02334 0.03416 0.25948 0.37243 -0.05951 0.01064 0.01534 0.00975 0.01391 0.26959 0.46994 0.02057 -0.00805 0.00822 0.00795 0.00597 0.26896 0.46754 0.01750 0.00311 0.00377 0.00554 0.01290 0.26971 0.47085 0.02285 -0.00737 0.00312 0.01065 0.00836 0.26526 0.53096 0.14404 -0.09720 0.00388 0.00456 0.00377 0.77751 1.18746 0.89397 1.08941 0.98758 1.04190 -0.07025 -0.06602 -0.03985 -0.06279 1.54235 1.54499 1.54359 0.42820 0.42329 0.42589 0.37888 0.35193 0.36671 1.02521 0.94303 0.98423 0.54925 0.42224 0.48024 0.00167 0.00167 0.00513 0.00211 0.00280 0.77751 1.18746 0.89399 1.08938 0.98497 1.05147 -0.08093 -0.04424 -0.06179 -0.06970 1.54348 1.54243 1.54503 0.42615 0.42813 0.42322 0.36711 0.37722 0.35195 0.99201 1.02812 0.94087 0.50681 0.55545 0.41483 0.00234 0.00481 0.00266 0.00143 0.00184 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N N B H H H H H Cl Cl -0.407593 -0.469797 0.271917 0.092738 0.260077 -0.012890 -0.185983 -0.393125 0.377951 0.225815 0.220679 0.221823 0.144742 -0.162357 -0.183998 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 38 39 40 41 42 43 44 45 46 47 O O O O O V V V V V -0.393823 -0.375436 -0.364645 -0.354541 -0.343446 -0.002606 0.030737 0.047866 0.053678 0.057827 1.689312 2.277524 2.155146 2.411947 1.948007 2.037069 0.165203 0.928483 0.233444 0.290085 1.224320583036D+03 9.3640 7.7156 -2.7514 12.4413 -91.1205 -97.8135 -72.3419 -25.1065 12.1554 12.9048 -4.0285 -10.7215 14.7500 -25.1065 12.1554 12.9048 460.4036 496.1375 -121.5273 205.9603 217.1687 -62.7413 129.7780 151.4199 -79.7177 -32.6825 -2850.7559 -2617.9401 -730.0717 -1347.3031 302.5420 -1332.3918 526.0741 304.6765 437.8234 -1064.0837 -552.6793 -579.1188 193.6437 183.7810 -397.3739 0 -1227.4920017 3.421E-9 4.129E-6 -2.995127,-7.9711646,10.9662916,-18.6660406,9.037235,9.5944325 C01 [X(C3H6B1Cl2N3)] 3.684095 3.035555 -1.0824729 -0.000000891 0.000006432 0.000007519 -0.000000061 -0.000002616 0.000000603 -0.000001705 -0.000003861 0.000000803 0.000000632 -0.000003830 -0.000001412 -0.000001368 0.000004020 -0.000000448 0.000000848 0.000004107 0.000002200 -0.000001469 0.000003464 -0.000000476 0.000003317 -0.000004681 -0.000004834 0.000002027 0.000002847 -0.000001826 -0.000001073 0.000004293 0.000003078 -0.000002312 0.000006756 0.000005994 -0.000002862 0.000002569 0.000008055 -0.000000287 -0.000008937 -0.000002853 0.000002707 -0.000007626 -0.000007992 0.000002500 -0.000002936 -0.000008412 159.7692 AuxInfo=1/0/N:1,2,4,8,14,15,7,6,5/E:(5,6)/CRV:2.3,3.3,4.4,8.2/rA:15nCC3HC3NN2NB4HHHHHClCl/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s8;/rC:1.5259,.1831,.0443;-.4539,-1.022,1.0471;-.0609,-1.0367,2.0489;-1.6297,-1.5193,.5295;.2213,-.468,.0116;-.4252,-.5719,-1.117;-1.5247,-1.1997,-.7816;-2.897,-2.2624,1.1901;-2.2085,-1.4307,-1.4946;2.2709,-.5318,.3896;1.7586,.5109,-.9653;1.4802,1.0378,.7172;-3.5442,-1.5051,1.8585;-2.2576,-3.6678,2.2611;-3.9741,-2.9072,-.229; Gaussian 16 GINC-IRENE3695 ZOUBRITL MeQHBCl2-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 0 159.7692 AuxInfo=1/0/N:1,2,4,8,14,15,7,6,5/E:(5,6)/CRV:2.3,3.3,4.4,8.2/rA:15nCC3HC3NN2NB4HHHHHClCl/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s8;/rC:1.5259,.1831,.0443;-.4539,-1.022,1.0471;-.0609,-1.0367,2.0489;-1.6297,-1.5193,.5295;.2213,-.468,.0116;-.4252,-.5719,-1.117;-1.5247,-1.1997,-.7816;-2.897,-2.2624,1.1901;-2.2085,-1.4307,-1.4946;2.2709,-.5318,.3896;1.7586,.5109,-.9653;1.4802,1.0378,.7172;-3.5442,-1.5051,1.8585;-2.2576,-3.6677,2.2611;-3.9741,-2.9072,-.229; MeQHBCl2-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 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 5 10 11 12 3 4 5 7 8 6 7 9 13 14 15 1.4585 1.0887 1.0867 1.0887 1.0763 1.3775 1.3546 1.3536 1.6108 1.3048 1.3098 1.0145 1.1996 1.8791 1.8947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 15 14 15 15 109.03 107.7773 109.0754 110.256 110.3793 110.2651 131.0349 122.3502 106.6093 102.2701 133.1562 124.5517 127.6828 119.8746 112.4411 103.4464 115.2328 125.0763 119.6699 111.208 108.122 107.2849 109.7625 108.9943 111.4559 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 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 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 15 13 14 15 7 7 4 9 60.4272 -119.102 -179.891 0.5798 -60.1726 120.2982 -179.2068 2.5017 -0.0702 -178.3617 -0.347 179.2113 -179.5762 -0.0178 0.1438 178.4648 178.6306 -3.0484 70.7539 -49.8173 -170.1433 -107.219 132.2098 11.8838 179.6974 0.1005 -0.1548 -178.5735 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00177 0.00959 0.01177 0.01645 0.02038 0.04679 0.05078 0.05599 0.06011 0.06024 0.08092 0.10303 0.10864 0.11590 0.11693 0.13079 0.13650 0.15525 0.17001 0.18292 0.18904 0.20215 0.21196 0.23243 0.24511 0.27309 0.30511 0.34650 0.35059 0.35651 0.36104 0.38211 0.39165 0.41783 0.46363 0.50042 0.50982 0.59985 Angle between quadratic step and forces= 71.69 degrees. 1 2 0.00003465 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.75613 2.05741 2.05364 2.05744 2.03388 2.60315 2.55983 2.55802 3.04398 2.46578 2.47515 1.91711 2.26696 3.55092 3.58038 1.90293 1.88107 1.90372 1.92433 1.92648 1.92449 2.28699 2.13541 1.86068 1.78495 2.32401 2.17384 2.22849 2.09221 1.96247 1.80548 2.01119 2.18299 2.08863 1.94095 1.88708 1.87247 1.91572 1.90231 1.94527 1.05465 -2.07872 -3.13969 0.01012 -1.05021 2.09960 -3.12775 0.04366 -0.00123 -3.11300 -0.00606 3.12783 -3.13420 -0.00031 0.00251 3.11480 3.11769 -0.05320 1.23489 -0.86948 -2.96956 -1.87132 2.30750 0.20741 3.13631 0.00175 -0.00270 -3.11669 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00004 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00006 0.00004 0.00005 0.00003 0.00009 0.00009 0.00008 -0.00001 0.00001 -0.00001 0.00002 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 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00004 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00003 -0.00006 0.00004 0.00005 0.00003 0.00009 0.00009 0.00008 -0.00001 0.00001 -0.00001 0.00002 2.75613 2.05741 2.05364 2.05744 2.03388 2.60315 2.55983 2.55803 3.04397 2.46577 2.47516 1.91711 2.26696 3.55091 3.58039 1.90293 1.88106 1.90373 1.92432 1.92649 1.92450 2.28699 2.13542 1.86068 1.78495 2.32401 2.17383 2.22848 2.09221 1.96247 1.80548 2.01119 2.18299 2.08863 1.94094 1.88709 1.87247 1.91571 1.90230 1.94528 1.05465 -2.07871 -3.13971 0.01012 -1.05022 2.09961 -3.12777 0.04369 -0.00123 -3.11296 -0.00603 3.12784 -3.13418 -0.00032 0.00252 3.11478 3.11766 -0.05326 1.23493 -0.86943 -2.96953 -1.87123 2.30759 0.20749 3.13630 0.00177 -0.00271 -3.11668 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000001 0.000133 0.000035 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.539361e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 5 10 11 12 3 4 5 7 8 6 7 9 13 14 15 1.4585 1.0887 1.0867 1.0887 1.0763 1.3775 1.3546 1.3536 1.6108 1.3048 1.3098 1.0145 1.1996 1.8791 1.8947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 15 14 15 15 109.03 107.7773 109.0754 110.256 110.3793 110.2651 131.0349 122.3502 106.6093 102.2701 133.1562 124.5517 127.6828 119.8746 112.4411 103.4464 115.2328 125.0763 119.6699 111.208 108.122 107.2849 109.7625 108.9943 111.4559 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 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 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 15 13 14 15 7 7 4 60.4272 -119.102 -179.891 0.5798 -60.1726 120.2982 -179.2068 2.5017 -0.0702 -178.3617 -0.347 179.2113 -179.5762 -0.0178 0.1438 178.4648 178.6306 -3.0484 70.7539 -49.8173 -170.1433 -107.219 132.2098 11.8838 179.6974 0.1005 -0.1548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.525376 0.000000 2.832692 1.076283 0.000000 3.618182 1.377526 2.236668 0.000000 1.458481 1.354604 2.133916 2.190730 0.000000 2.392825 2.210654 3.220601 2.249352 1.304832 0.000000 3.449727 2.126619 3.190872 1.353648 2.052557 1.309796 0.000000 5.182220 2.743667 3.206821 1.610805 3.785774 3.780296 2.626853 0.000000 4.349523 3.115399 4.162221 2.107106 3.016463 2.015007 1.014492 2.893660 0.000000 1.088736 2.845556 2.906088 4.026065 2.085191 3.088800 4.027990 5.508450 4.941987 0.000000 1.086738 3.360754 3.845917 4.223304 2.067853 2.442158 3.706694 5.831912 4.448290 1.784827 0.000000 1.088749 2.844774 2.907269 4.030579 2.085771 3.096142 4.035159 5.502302 4.959043 1.787816 1.784936 0.000000 5.643358 3.231375 3.519869 2.330639 4.320337 4.410572 3.337976 1.199626 3.610113 6.076233 6.337016 5.745805 0.000000 5.835938 3.424479 3.434133 2.829928 4.630671 4.934991 3.985837 1.879063 4.371712 5.817566 6.633282 6.204657 2.548402 0.000000 6.314651 4.192146 4.899106 2.828076 4.858856 4.340184 3.036551 1.894658 2.626633 6.710086 6.714825 6.797668 2.551148 3.118513 0.000000 2.0556558 0.6834406 0.5301592 1 -1227.49200167 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1160653421. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.87D-14 2.08D-09 XBig12= 4.62D+01 2.61D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.87D-14 2.08D-09 XBig12= 8.72D+00 6.24D-01. 45 vectors produced by pass 2 Test12= 1.87D-14 2.08D-09 XBig12= 1.86D-01 5.13D-02. 45 vectors produced by pass 3 Test12= 1.87D-14 2.08D-09 XBig12= 1.92D-03 7.15D-03. 45 vectors produced by pass 4 Test12= 1.87D-14 2.08D-09 XBig12= 1.59D-05 5.59D-04. 45 vectors produced by pass 5 Test12= 1.87D-14 2.08D-09 XBig12= 1.52D-07 5.36D-05. 44 vectors produced by pass 6 Test12= 1.87D-14 2.08D-09 XBig12= 1.54D-09 5.17D-06. 21 vectors produced by pass 7 Test12= 1.87D-14 2.08D-09 XBig12= 1.18D-11 4.92D-07. 3 vectors produced by pass 8 Test12= 1.87D-14 2.08D-09 XBig12= 8.71D-14 3.18D-08. 1 vectors produced by pass 9 Test12= 1.87D-14 2.08D-09 XBig12= 6.25D-16 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 339 with 48 vectors. Isotropic polarizability for W= 0.000000 106.42 Bohr**3. 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|15 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10434 0.88492 0.18022 0.22088 0.23822 0.74185 0.45455 0.53152 0.56151 0.50189 0.14798 0.29074 0.35110 0.13403 -0.00158 0.00871 0.00061 0.01169 0.00456 0.00956 0.01268 0.01760 1.10437 0.88464 0.22177 0.19378 0.22658 0.75771 0.50931 0.48112 0.50444 0.49334 0.18835 0.27904 0.17877 0.30193 0.02393 0.01451 0.03444 0.01558 0.02435 0.01337 0.00997 0.00845 0.26683 0.47467 0.00293 -0.04252 0.00538 0.00563 0.01517 1.10464 0.88450 0.23803 0.18318 0.19858 0.78142 0.54502 0.45345 0.46602 0.45510 0.21508 0.29642 0.10916 0.01260 -0.01373 -0.00667 -0.09228 0.02391 0.01508 0.01591 0.01175 0.01010 1.09540 0.89598 0.26399 0.27386 0.24988 0.87411 0.60847 0.62561 0.57990 0.59597 0.34297 0.46491 0.25565 -0.23913 -0.05545 -0.06176 -0.08626 0.01295 0.01653 0.01234 0.00707 0.00694 1.09589 0.89544 0.21856 0.23820 0.28017 0.93308 0.52116 0.55192 0.63099 0.81678 0.18081 0.35017 0.24512 -0.13691 0.05955 0.02773 0.04419 0.01458 0.01552 0.00982 0.00946 0.01066 1.09534 0.89589 0.25515 0.27075 0.27027 0.86922 0.59377 0.62315 0.61639 0.60752 0.30589 0.44489 0.31902 -0.12465 0.09024 -0.00693 0.01331 0.00947 0.01460 0.00739 0.00815 0.00715 1.13248 0.85528 0.15577 0.14303 0.13946 0.61931 0.39497 0.38975 0.37972 0.25257 0.11934 0.16557 0.11861 0.11634 0.08739 0.08237 0.08408 0.02471 0.03860 0.03630 0.02334 0.03416 0.25948 0.37243 -0.05951 0.01064 0.01534 0.00975 0.01391 0.26959 0.46994 0.02057 -0.00805 0.00822 0.00795 0.00597 0.26896 0.46754 0.01750 0.00311 0.00377 0.00554 0.01290 0.26971 0.47085 0.02285 -0.00737 0.00312 0.01065 0.00836 0.26526 0.53096 0.14404 -0.09720 0.00388 0.00456 0.00377 0.77751 1.18746 0.89397 1.08941 0.98758 1.04190 -0.07025 -0.06602 -0.03985 -0.06279 1.54235 1.54499 1.54359 0.42820 0.42329 0.42589 0.37888 0.35193 0.36671 1.02521 0.94303 0.98423 0.54925 0.42224 0.48024 0.00167 0.00167 0.00513 0.00211 0.00280 0.77751 1.18746 0.89399 1.08938 0.98497 1.05147 -0.08093 -0.04424 -0.06179 -0.06970 1.54348 1.54243 1.54503 0.42615 0.42813 0.42322 0.36711 0.37722 0.35195 0.99201 1.02812 0.94087 0.50681 0.55545 0.41483 0.00234 0.00481 0.00266 0.00143 0.00184 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N N B H H H H H Cl Cl -0.407593 -0.469797 0.271917 0.092738 0.260077 -0.012890 -0.185983 -0.393126 0.377951 0.225815 0.220679 0.221823 0.144742 -0.162357 -0.183998 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 15 C C C N N N B Cl Cl 0.260724 -0.197880 0.092738 0.260077 -0.012890 0.191969 -0.248384 -0.162357 -0.183998 -0.00000 115.271 20.238 93.785 3.812 -11.040 110.196 103.232 11.986 88.170 6.461 -8.114 113.112 0.0013 0.0035 0.0036 10.1253 17.8542 24.3780 36.5428 80.9392 101.0717 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.1389 80.5886 100.7704 131.9392 198.0651 255.5437 283.8241 346.7481 421.7483 580.2040 654.0047 680.2197 689.8118 717.0559 759.3391 816.2286 860.4147 1027.8539 1035.1252 1084.3402 1090.5798 1097.7233 1162.5630 1185.5772 1252.6541 1336.7314 1417.5260 1454.2129 1461.5373 1487.9907 1494.1042 1522.3262 1625.4194 2551.5881 3092.4397 3184.7552 3206.3332 3309.8701 3606.9882 5.4982 1.1302 5.0209 5.6833 9.6989 5.3720 6.5423 7.3590 3.3845 5.6735 5.1760 5.8423 5.2670 4.4906 4.0580 1.1658 1.4228 1.3068 1.3477 1.8316 3.5214 2.2520 1.3388 1.6774 1.9358 7.2370 3.4482 1.8457 1.7600 1.0498 2.4773 1.4773 3.9187 1.0888 1.0320 1.1074 1.1070 1.1026 1.0846 0.0042 0.0043 0.0300 0.0583 0.2242 0.2067 0.3105 0.5213 0.3547 1.1253 1.3044 1.5927 1.4766 1.3604 1.3786 0.4576 0.6206 0.8134 0.8508 1.2688 2.4676 1.5989 1.0661 1.3891 1.7897 7.6189 4.0823 2.2997 2.2150 1.3695 3.2583 2.0171 6.0999 4.1765 5.8145 6.6177 6.7050 7.1166 8.3140 0.2085 0.0895 1.1472 1.6914 7.4446 2.4328 4.5863 15.1098 24.4136 4.6213 58.0918 150.2704 26.5797 29.2307 25.0365 75.7909 30.7703 93.0298 102.7227 15.5138 48.1101 45.5110 0.0185 99.4178 85.7363 1.1101 11.8670 6.6345 11.0260 20.1840 24.8332 8.3115 26.3060 163.6817 8.2420 1.0712 0.0006 11.3636 214.5002 0.08 -0.17 -0.02 0.08 -0.21 -0.05 0.19 -0.45 -0.10 -0.02 0.00 -0.02 0.02 -0.05 -0.01 -0.12 0.24 0.04 -0.13 0.27 0.03 -0.02 -0.01 -0.04 -0.21 0.45 0.05 0.02 -0.26 -0.10 0.06 -0.11 -0.00 0.19 -0.22 0.05 -0.08 0.01 -0.12 -0.02 0.09 0.08 0.07 -0.13 -0.06 -0.02 0.05 -0.01 0.03 -0.04 -0.01 0.06 -0.07 -0.02 0.02 -0.02 0.00 0.02 -0.02 -0.01 -0.01 0.02 0.00 -0.01 0.02 0.01 0.01 -0.01 0.00 -0.02 0.03 0.02 -0.08 0.24 0.52 0.22 -0.45 -0.12 -0.20 0.38 -0.45 0.02 0.00 0.00 -0.02 -0.02 0.01 0.01 0.01 -0.00 0.04 -0.19 0.14 -0.14 0.05 0.04 -0.21 0.04 0.06 -0.14 0.11 -0.03 -0.02 -0.06 0.06 0.06 -0.06 0.02 -0.03 0.05 -0.03 -0.09 0.04 -0.03 0.03 0.05 -0.08 -0.12 -0.17 0.52 0.30 -0.52 0.10 -0.00 0.02 -0.12 -0.13 -0.05 0.03 0.19 0.10 -0.10 -0.08 -0.06 0.03 0.03 -0.17 -0.20 -0.06 0.19 0.10 -0.02 0.29 0.08 -0.09 0.16 0.19 -0.06 0.01 -0.01 -0.10 -0.11 0.03 -0.12 -0.01 0.15 -0.05 0.02 0.11 -0.14 -0.11 0.20 -0.05 -0.23 -0.14 0.01 -0.38 -0.27 0.21 -0.05 -0.34 -0.20 -0.13 0.13 -0.01 -0.05 -0.02 0.18 0.04 -0.10 -0.21 0.07 0.08 -0.01 -0.26 0.00 0.02 -0.33 -0.01 -0.05 -0.17 0.02 -0.07 -0.19 0.01 -0.11 -0.12 0.03 -0.10 -0.12 0.04 -0.03 -0.07 0.02 -0.15 -0.09 0.07 -0.05 0.19 -0.03 -0.30 0.27 0.12 -0.40 -0.04 0.20 -0.06 -0.10 0.01 0.21 0.10 0.13 0.03 0.22 -0.21 0.07 -0.17 0.07 -0.12 0.13 -0.06 -0.18 0.17 -0.03 0.01 -0.07 -0.13 -0.11 0.21 -0.01 -0.03 0.14 -0.05 0.04 -0.03 -0.13 0.09 -0.14 -0.03 0.09 -0.07 -0.17 -0.22 -0.39 0.24 0.32 -0.37 0.06 0.28 -0.09 -0.03 0.16 -0.10 -0.01 0.04 -0.10 0.18 -0.03 0.08 -0.05 -0.11 -0.05 0.24 -0.09 -0.05 -0.14 -0.11 -0.07 -0.13 -0.10 0.05 -0.13 -0.06 -0.10 -0.11 -0.03 -0.04 -0.13 -0.09 0.03 -0.14 0.04 0.10 0.09 -0.09 0.06 -0.15 -0.16 -0.06 0.33 0.14 0.13 0.36 -0.33 -0.16 0.37 0.10 0.12 0.15 -0.06 -0.04 -0.04 0.23 0.07 0.14 0.04 0.12 0.03 -0.02 0.11 -0.06 -0.02 0.10 -0.06 -0.13 0.30 -0.00 0.18 -0.19 -0.10 0.16 -0.12 -0.10 -0.05 0.26 -0.04 -0.05 -0.05 0.04 -0.03 0.30 -0.06 0.24 0.30 -0.02 -0.01 0.34 0.09 -0.26 0.02 0.14 -0.19 -0.26 0.14 0.02 -0.15 0.16 -0.08 -0.02 -0.07 -0.03 0.02 -0.18 -0.17 -0.09 0.06 -0.35 -0.19 0.13 -0.10 -0.02 -0.13 -0.01 -0.05 0.17 0.12 0.03 0.11 0.05 0.06 -0.11 -0.03 -0.01 -0.04 0.16 0.15 -0.24 0.13 0.13 -0.32 -0.40 -0.12 -0.31 0.12 0.13 -0.31 0.03 0.00 0.02 0.00 -0.02 0.02 0.06 0.03 0.05 -0.12 -0.07 -0.00 -0.06 0.16 0.10 -0.11 0.31 0.12 0.10 -0.04 -0.01 -0.00 -0.14 0.01 -0.00 -0.09 0.02 -0.10 0.15 0.07 0.37 -0.25 -0.28 -0.13 0.09 0.12 -0.02 0.03 -0.01 -0.16 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