Gaussian 09 14-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) 98.87790000000001 0 1 AuxInfo=1/0/N:16,1,2,15,4,7,6,5/CRV:3.3,4.3,5.3,6.4/rA:19nCC3HC3NNB4HHHHHHHC3CHHH/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;s16;/rC:1.5771,.0158,-.1134;-.3334,-1.4703,.6265;.3116,-2.1051,1.2096;-1.6838,-1.5255,.4389;.1843,-.3991,-.0962;-1.928,-.4495,-.4092;-2.8528,-2.4931,.9612;-3.6647,-1.8163,1.5859;-2.8478,-.2147,-.7496;2.1984,-.849,.1111;1.8427,.3922,-1.1008;1.7535,.7915,.6336;-2.3725,-3.3593,1.6745;-3.4076,-2.9908,-.0144;-.8147,.2183,-.723;-.7076,1.4119,-1.5984;-.266,2.2532,-1.0593;-.087,1.1997,-2.4724;-1.6967,1.7079,-1.9464; g09 Output=Me_H-H2_NBO.log NProcShared=4 Mem=14GB Chk=Me_H-H2_NBO_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,73=1,87=20/1,7 99/5=1,9=1/99 Me_H-H2 NBO NBO (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.87790000000001 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0.00138 -0.00025 0.00169 0.00114 0.00399 0.00062 0.00108 -0.00267 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 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 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 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 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88496 0.17852 0.22915 0.23159 0.73745 0.45085 0.54307 0.54721 0.49105 0.14265 0.33650 0.33812 0.10773 -0.01366 0.00319 0.00179 0.01142 0.00893 0.01043 0.01437 0.01439 1.10436 0.88467 0.23903 0.19782 0.20436 0.74835 0.52406 0.47391 0.49161 0.46779 0.20219 0.21939 0.31092 -0.20719 -0.03512 0.02435 0.01431 0.00832 0.01634 0.01155 0.01557 0.01922 0.26991 0.48083 0.02700 -0.05068 0.00712 0.00926 0.00960 1.10474 0.88447 0.24874 0.19037 0.17025 0.77805 0.55519 0.46205 0.42767 0.50822 0.16001 0.17528 0.22915 0.30806 -0.10546 -0.01794 -0.03143 0.01259 0.01392 0.01655 0.02433 0.01405 1.09529 0.89604 0.25440 0.26827 0.27652 0.85337 0.58644 0.61385 0.62838 0.62557 0.32178 0.39667 0.45633 -0.22648 0.03432 -0.08157 -0.06868 0.00800 0.00850 0.00435 0.00911 0.01107 1.09526 0.89592 0.25899 0.26925 0.27692 0.85249 0.59167 0.61550 0.63078 0.64074 0.33486 0.39424 0.47174 -0.20400 0.06863 -0.04090 -0.01238 0.00548 0.00714 0.00391 0.00801 0.00886 1.13167 0.85537 0.16419 0.16924 0.17325 0.58569 0.36782 0.37477 0.38554 0.35638 0.18369 0.19541 0.22758 0.02068 0.00789 0.00185 0.00829 0.00729 0.01459 0.01357 0.00436 0.02075 0.25687 0.54315 0.29051 0.02361 0.00470 0.00352 0.00415 0.26626 0.38996 -0.09249 -0.01263 0.01995 0.00859 0.01106 0.27072 0.47507 0.03766 0.00331 0.00656 0.01006 0.00549 0.27119 0.47894 0.04721 0.00484 0.00408 0.00608 0.01211 0.27086 0.47490 0.00992 -0.01746 0.00327 0.00934 0.00902 0.25866 0.55045 0.29326 -0.00439 0.00281 0.00535 0.00458 0.25692 0.54309 0.29165 0.02642 0.00357 0.00359 0.00522 1.10442 0.88489 0.21118 0.21739 0.20401 0.76271 0.48049 0.51046 0.49269 0.35149 0.09246 0.13272 0.20114 -0.14864 0.05124 0.10377 0.03334 0.01691 0.03043 0.01396 0.02406 0.03500 1.10419 0.88505 0.22633 0.20938 0.21574 0.72828 0.53377 0.51202 0.52160 0.50722 0.36276 0.25191 0.29529 0.45051 0.00856 0.02077 -0.01925 0.00648 0.00865 0.01266 0.01010 0.00552 0.26754 0.47435 0.02287 0.00136 0.00641 0.01017 0.00649 0.26741 0.47263 0.02055 -0.00306 0.00775 0.00479 0.01058 0.26823 0.48012 0.03212 0.00465 0.01172 0.00570 0.00609 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C H C N N B H H H H H H H C C H H H -0.374054 0.064167 0.246955 -0.128841 0.028479 -0.173134 -0.269877 -0.126515 0.409285 0.191123 0.175545 0.240143 -0.110729 -0.130446 0.193865 -0.857534 0.210828 0.219355 0.191384 0.00000 alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.406798 -0.380350 -0.361924 -0.336801 -0.298611 0.028645 0.045624 0.048048 0.057536 0.059047 1.610162 1.220011 0.949683 0.722201 1.077824 0.171713 0.165484 1.460294 0.163844 0.191026 3.299747162279D+02 8.1046 9.0327 -5.3351 13.2566 -68.4238 -71.2788 -53.0531 -26.2284 13.9088 4.4235 -4.1719 -7.0269 11.1988 -26.2284 13.9088 4.4235 223.3338 179.7363 -8.3936 118.5851 113.0405 -38.3143 62.7590 52.9372 -18.5262 -22.0853 -1257.3543 -963.1773 -317.2342 -522.1451 188.1617 -475.6774 214.1744 89.4976 173.9790 -499.2937 -259.2376 -207.7907 117.5779 86.3725 -132.1077 GINC-INSTRUMENT5 MEDEA 2021-05-14T00:00:00.000 0 Me_H-H2 NBO NBO 0 1 Version=AM64L-G09RevD.01 HF=-331.4754293 RMSD=2.269e-09 Dipole=3.1886104,3.5537451,-2.0989792 Quadrupole=-3.1017425,-5.2243208,8.3260633,-19.5001779,10.3408307,3.2887605 PG=C01 [X(C5H11B1N2)] 0 1.57714 0.015747 -0.113386 0 -0.333376 -1.470265 0.626536 0 0.311631 -2.105143 1.209637 0 -1.683786 -1.525535 0.438869 0 0.184261 -0.399089 -0.096173 0 -1.928001 -0.44953 -0.409179 0 -2.852822 -2.493102 0.961239 0 -3.66472 -1.816339 1.585948 0 -2.847776 -0.21471 -0.749561 0 2.19845 -0.848997 0.111111 0 1.84269 0.392175 -1.100807 0 1.753488 0.791471 0.633604 0 -2.372552 -3.359275 1.67452 0 -3.407605 -2.990762 -0.0144 0 -0.814694 0.218324 -0.723027 0 -0.707643 1.411944 -1.598364 0 -0.266018 2.253165 -1.059345 0 -0.086989 1.19971 -2.472424 0 -1.696741 1.707918 -1.946369 Gaussian 09 GINC-INSTRUMENT5 MEDEA Me_H-H2 NBO ESP AM64L-G09RevD.01 14-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) 98.87790000000001 0 1 AuxInfo=1/0/N:16,1,2,15,4,7,6,5/CRV:3.3,4.3,5.3,6.4/rA:19nCC3HC3NNB4HHHHHHHC3CHHH/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;s16;/rC:1.5771,.0158,-.1134;-.3334,-1.4703,.6265;.3116,-2.1051,1.2096;-1.6838,-1.5255,.4389;.1843,-.3991,-.0962;-1.928,-.4495,-.4092;-2.8528,-2.4931,.9612;-3.6647,-1.8163,1.5859;-2.8478,-.2147,-.7496;2.1984,-.849,.1111;1.8427,.3922,-1.1008;1.7535,.7915,.6336;-2.3725,-3.3593,1.6745;-3.4076,-2.9908,-.0144;-.8147,.2183,-.723;-.7076,1.4119,-1.5984;-.266,2.2532,-1.0593;-.087,1.1997,-2.4724;-1.6967,1.7079,-1.9464; NProcShared=4 Mem=14GB Chk=Me_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 Me_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 R19 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 16 16 16 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 17 18 19 1.4534 1.0882 1.0896 1.0913 1.0766 1.3645 1.392 1.3916 1.6049 1.3312 1.0085 1.3357 1.2278 1.2205 1.2277 1.484 1.0923 1.0928 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 A32 A33 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 15 17 17 18 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 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 19 18 19 19 108.5364 110.0534 110.4659 108.8043 109.3535 109.5949 130.0546 120.8098 109.1345 103.0717 134.4708 122.4572 125.602 125.535 108.8043 123.0783 112.5527 124.3667 108.3595 109.356 108.3536 110.7341 109.2053 110.7661 106.4356 126.6309 126.9334 110.947 110.8871 109.9628 108.338 108.3874 108.2331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D37 D38 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 5 6 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 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 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 19 17 18 19 26.2566 -156.845 145.2238 -37.8778 -93.6253 83.2731 -179.8757 -0.0592 -0.2601 179.5563 -2.6429 -179.9769 177.6998 0.3657 179.5533 0.0763 -0.2915 -179.7684 120.2774 -0.5164 -121.3455 -59.9345 179.2717 58.4426 -177.6408 2.4301 -0.3045 179.7663 0.1441 -179.927 -179.3249 0.604 -58.4739 61.9679 -178.3682 121.6111 -117.9471 1.7168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 Berny optimization. local minimum Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00086 0.00900 0.01276 0.01341 0.01817 0.02077 0.02153 0.03793 0.04411 0.06817 0.07295 0.07371 0.07449 0.07541 0.07719 0.12361 0.14936 0.15976 0.15999 0.16000 0.16003 0.16008 0.16029 0.16096 0.16198 0.16633 0.17997 0.22210 0.22867 0.22959 0.23536 0.23701 0.24335 0.25338 0.26127 0.34289 0.34500 0.34605 0.34672 0.34860 0.34922 0.35237 0.36452 0.37891 0.42187 0.45548 0.46262 0.48980 0.56185 0.59883 -2.70498727e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A31 A32 A33 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 D37 D38 2.74673 2.05664 2.05868 2.06222 2.03451 2.57850 2.63045 2.62969 3.03331 2.51556 1.90580 2.52414 2.32070 2.30678 2.32031 2.80475 2.06391 2.06554 2.05904 1.89480 1.92019 1.92754 1.89974 1.90883 1.91240 2.26964 2.10859 1.90494 1.79874 2.34832 2.13611 2.19066 2.19255 1.89895 2.14796 1.96460 2.17058 1.88998 1.90942 1.89038 1.93274 1.90645 1.93385 1.85752 2.21213 2.21352 1.93747 1.93571 1.91860 1.89147 1.89057 1.88867 0.49538 -2.70050 2.57260 -0.62329 -1.59728 1.49002 3.14151 -0.00362 -0.00495 3.13310 -0.04402 -3.13900 3.10191 0.00693 3.13339 0.00149 -0.00522 -3.13712 2.11111 0.00307 -2.10657 -1.03456 3.14058 1.03094 -3.10066 0.04598 -0.00574 3.14090 0.00269 3.13922 -3.12907 0.00747 -0.97162 1.13223 -3.06303 2.17603 -2.00331 0.08462 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00006 0.00004 0.00005 0.00003 0.00006 0.00004 0.00007 0.00005 0.00000 -0.00002 -0.00007 -0.00005 -0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00014 0.00011 0.00012 0.00012 0.00009 0.00010 0.00001 -0.00004 -0.00001 -0.00006 0.00001 0.00006 -0.00001 0.00004 0.00002 0.00001 0.00003 -0.00004 -0.00005 -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 0.00000 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 0.00001 -0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00004 0.00005 0.00005 0.00005 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 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 0.00005 -0.00005 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00010 0.00008 0.00010 0.00008 0.00010 0.00008 0.00007 0.00007 -0.00001 -0.00001 -0.00007 -0.00006 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00013 0.00010 0.00011 0.00012 0.00010 0.00010 0.00001 -0.00005 -0.00001 -0.00007 0.00001 0.00006 0.00000 0.00006 0.00001 0.00001 0.00002 -0.00006 -0.00006 -0.00005 2.74673 2.05664 2.05868 2.06222 2.03452 2.57850 2.63045 2.62971 3.03331 2.51557 1.90580 2.52413 2.32070 2.30678 2.32032 2.80475 2.06392 2.06554 2.05904 1.89480 1.92019 1.92754 1.89974 1.90882 1.91240 2.26964 2.10859 1.90494 1.79874 2.34838 2.13607 2.19065 2.19255 1.89895 2.14795 1.96461 2.17059 1.88997 1.90945 1.89037 1.93275 1.90644 1.93384 1.85751 2.21212 2.21354 1.93746 1.93571 1.91861 1.89147 1.89057 1.88867 0.49548 -2.70042 2.57270 -0.62320 -1.59718 1.49011 3.14157 -0.00356 -0.00496 3.13309 -0.04409 -3.13906 3.10191 0.00694 3.13340 0.00149 -0.00521 -3.13712 2.11124 0.00317 -2.10646 -1.03444 3.14068 1.03105 -3.10066 0.04593 -0.00575 3.14083 0.00269 3.13929 -3.12906 0.00753 -0.97161 1.13224 -3.06301 2.17597 -2.00337 0.08456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000280 0.000068 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.254792e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 16 16 16 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 17 18 19 1.4535 1.0883 1.0894 1.0913 1.0766 1.3645 1.392 1.3916 1.6052 1.3312 1.0085 1.3357 1.2281 1.2207 1.2279 1.4842 1.0922 1.093 1.0896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A31 A32 A33 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 15 17 17 18 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 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 19 18 19 19 108.5638 110.0188 110.4401 108.8472 109.3676 109.5727 130.0411 120.8133 109.1451 103.0604 134.549 122.3903 125.5153 125.6236 108.8021 123.0693 112.5633 124.3649 108.2878 109.4015 108.311 110.7378 109.2315 110.8015 106.4278 126.7459 126.8256 111.0087 110.9079 109.9278 108.3732 108.3217 108.213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D36 D37 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 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 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 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 19 17 18 28.3833 -154.7272 147.3988 -35.7116 -91.5175 85.372 179.995 -0.2077 -0.2837 179.5136 -2.5221 -179.8515 177.7264 0.3969 179.5299 0.0852 -0.2991 -179.7437 120.9578 0.1759 -120.6974 -59.2761 179.9421 59.0688 -177.6548 2.6346 -0.329 179.9604 0.154 179.8643 -179.2823 0.4281 -55.6695 64.8719 -175.4985 124.6772 -114.7814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.87790000000001 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-0.00150 -0.00786 0.01415 -0.04663 0.00595 0.04887 0.02139 -0.00521 0.09330 -0.04990 0.03631 0.00470 0.01049 -0.03251 0.00159 0.02958 -0.50607 -0.27095 0.24837 0.45197 -0.16263 0.01264 -0.00138 -0.02487 -0.00262 0.00288 -1.30230 -0.97202 0.54670 1.28691 2.42932 -0.00012 0.00014 0.00157 0.00008 -0.00149 -0.00428 -0.00305 0.00246 -0.00084 0.00453 -0.00065 0.00015 0.00105 0.00008 0.00008 -0.00563 -0.00306 0.00617 0.00511 0.00597 0.00057 -0.00116 0.00003 -0.00051 -0.00065 -0.00697 -0.00290 -0.00318 0.00010 0.00129 0.00351 0.00748 0.03056 0.00287 -0.02899 -0.00202 0.00266 -0.04878 -0.00198 -0.00368 -0.00010 0.01197 0.05143 0.00502 -0.05264 0.00472 0.01897 -0.13045 -0.03255 -0.00185 -0.00377 0.00795 0.04039 -0.00007 -0.04501 -0.45474 -0.24345 -0.12968 0.45722 -0.24951 -0.01440 -0.00008 0.02830 -0.00063 -0.00929 -1.17989 -0.72769 -0.62773 1.80815 -2.99629 0.00022 0.00020 -0.00146 0.00002 0.00125 -0.00571 -0.00284 -0.00094 0.00225 -0.00616 0.00047 0.00115 -0.00020 0.00054 -0.00061 0.00449 0.00287 -0.00484 0.00081 0.00040 -0.00111 0.00017 0.00120 0.00003 -0.00030 0.00690 0.00228 0.00514 -0.00690 0.00665 0.00176 -0.00781 -0.00283 -0.00216 0.00231 -0.00075 0.00363 0.00647 0.00367 0.00265 0.00266 -0.01107 -0.00414 -0.00208 0.00388 0.01121 0.04355 0.02416 -0.00218 -0.01316 0.00148 -0.00413 0.00105 -0.00592 0.00335 -0.38978 -0.40873 0.03999 0.18913 0.08535 -0.00388 0.00817 0.00094 -0.00849 0.00629 -1.10620 -2.62273 -0.11460 -1.30073 0.90081 -0.00002 0.00008 0.00001 0.00003 -0.00001 0.00799 0.01250 -0.00009 0.00583 0.00099 -0.00039 0.00086 -0.00107 0.00034 0.00125 -0.00082 -0.00337 0.00021 0.00058 -0.00111 -0.00075 -0.00055 -0.00136 -0.00025 0.00171 0.00077 0.00343 0.00028 0.00118 -0.00265 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 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 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 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 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88496 0.17850 0.22910 0.23164 0.73742 0.45090 0.54304 0.54717 0.49169 0.14273 0.33589 0.33917 0.11205 -0.01349 0.00155 0.00431 0.01139 0.00878 0.01063 0.01421 0.01454 1.10436 0.88467 0.23897 0.19780 0.20451 0.74825 0.52405 0.47398 0.49179 0.46811 0.20225 0.21955 0.31039 -0.20183 -0.03933 0.02463 0.01484 0.00832 0.01638 0.01156 0.01557 0.01914 0.26991 0.48081 0.02692 -0.05062 0.00712 0.00923 0.00963 1.10474 0.88447 0.24868 0.19039 0.17024 0.77809 0.55509 0.46212 0.42760 0.50832 0.15998 0.17565 0.22867 0.30858 -0.10696 -0.01891 -0.03154 0.01262 0.01389 0.01658 0.02428 0.01407 1.09529 0.89604 0.25441 0.26827 0.27648 0.85336 0.58650 0.61389 0.62827 0.62556 0.32169 0.39684 0.45614 -0.22724 0.03522 -0.08066 -0.06891 0.00802 0.00850 0.00436 0.00910 0.01106 1.09526 0.89592 0.25901 0.26929 0.27688 0.85248 0.59172 0.61559 0.63065 0.64087 0.33500 0.39393 0.47183 -0.20419 0.06935 -0.04113 -0.01244 0.00547 0.00717 0.00392 0.00801 0.00883 1.13167 0.85537 0.16404 0.16917 0.17332 0.58570 0.36769 0.37488 0.38546 0.35660 0.18325 0.19478 0.22869 0.02136 0.00772 0.00174 0.00845 0.00741 0.01432 0.01366 0.00434 0.02083 0.25684 0.54314 0.29134 0.02394 0.00474 0.00353 0.00409 0.26625 0.38995 -0.09259 -0.01271 0.01994 0.00858 0.01108 0.27071 0.47496 0.03781 0.00319 0.00657 0.01014 0.00539 0.27123 0.47907 0.04490 0.00489 0.00404 0.00630 0.01195 0.27085 0.47489 0.00940 -0.01795 0.00328 0.00907 0.00928 0.25862 0.55047 0.29320 -0.00435 0.00280 0.00530 0.00465 0.25688 0.54309 0.29102 0.02602 0.00352 0.00362 0.00523 1.10442 0.88489 0.21113 0.21724 0.20411 0.76277 0.48044 0.51025 0.49280 0.35153 0.09202 0.13345 0.20000 -0.14925 0.04848 0.09326 0.03976 0.01708 0.03036 0.01395 0.02395 0.03503 1.10419 0.88505 0.22634 0.20943 0.21566 0.72821 0.53387 0.51189 0.52164 0.50837 0.36362 0.25195 0.29534 0.45252 0.00890 0.01808 -0.01345 0.00718 0.00802 0.01247 0.00962 0.00613 0.26766 0.47424 0.02406 0.00119 0.00669 0.01004 0.00634 0.26730 0.47236 0.01781 -0.00431 0.00739 0.00483 0.01085 0.26820 0.47999 0.03236 0.00445 0.01179 0.00586 0.00585 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C H C N N B H H H H H H H C C H H H -0.380517 0.062023 0.246995 -0.126647 0.027789 -0.173431 -0.270460 -0.127616 0.409500 0.191233 0.177621 0.241187 -0.110685 -0.129368 0.202318 -0.864999 0.209779 0.223774 0.191505 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.406708 -0.380290 -0.361912 -0.336836 -0.298662 0.028625 0.045689 0.047765 0.057355 0.058604 1.609836 1.219955 0.950257 0.722069 1.077632 0.171077 0.168368 1.445135 0.161721 0.186859 3.299734966667D+02 8.1060 9.0308 -5.3310 13.2545 -68.4349 -71.2984 -52.9911 -26.1940 13.9163 4.3983 -4.1935 -7.0569 11.2504 -26.1940 13.9163 4.3983 223.3247 179.7133 -8.4197 118.5731 113.0393 -38.2307 62.6476 52.8899 -18.5778 -22.0224 -1257.3401 -962.7908 -317.2834 -522.1190 187.3418 -475.8965 213.7253 88.7965 174.0040 -498.8010 -259.3866 -207.7553 117.5395 85.9140 -131.9485 0 -331.4754396 6.041E-9 5.496E-6 -3.1177298,-5.2466375,8.3643672,-19.4745861,10.3463985,3.2700251 C01 [X(C5H11B1N2)] 3.1891532 3.5530058 -2.0973605 -0.000002411 0.000003501 -0.000007813 0.000001082 0.000005818 0.000001833 0.000006975 0.000001542 -0.000003489 0.000007690 -0.000007936 0.000007845 0.000003535 0.000003844 -0.000002742 0.000003617 0.000002669 -0.000000343 0.000006564 -0.000000815 0.000007520 0.000007181 -0.000003725 0.000008568 -0.000002612 -0.000005525 0.000005783 0.000001583 0.000005631 -0.000007949 -0.000004306 0.000004834 -0.000007502 0.000000065 0.000005167 -0.000007357 0.000010136 -0.000002715 0.000006132 0.000004768 -0.000005567 0.000008167 -0.000010219 -0.000004282 -0.000003234 -0.000006967 -0.000000111 0.000000072 -0.000008021 0.000000625 -0.000003099 -0.000009719 -0.000000105 -0.000002935 -0.000008942 -0.000002851 0.000000542 98.87790000000001 AuxInfo=1/0/N:16,1,2,15,4,7,6,5/CRV:3.3,4.3,5.3,6.4/rA:19nCC3HC3NNB4HHHHHHHC3CHHH/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;s16;/rC:1.5778,.0185,-.1065;-.3328,-1.4674,.6302;.3116,-2.0993,1.2173;-1.6826,-1.5255,.4394;.1849,-.3967,-.0931;-1.9265,-.4511,-.4108;-2.8527,-2.4937,.9589;-3.6735,-1.8135,1.5686;-2.8459,-.2187,-.754;2.201,-.8532,.0836;1.8352,.4291,-1.0822;1.7594,.7684,.6651;-2.3767,-3.3512,1.6858;-3.3949,-3.0024,-.0183;-.8136,.2183,-.723;-.7088,1.4083,-1.6038;-.2232,2.2378,-1.0851;-.1311,1.1786,-2.5027;-1.7029,1.7315,-1.9112; Gaussian 16 GINC-IRENE3819 ZOUBRITL Me_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 98.87790000000001 0 1 AuxInfo=1/0/N:16,1,2,15,4,7,6,5/CRV:3.3,4.3,5.3,6.4/rA:19nCC3HC3NNB4HHHHHHHC3CHHH/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;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;-.7094,1.4635,-1.5915;-.2752,2.2668,-1.0338;-.0935,1.2435,-2.4384;-1.6858,1.7474,-1.9247; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_H-H2.log nprocshared=64 mem=60GB chk=Me_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 Me_H-H2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 16 16 16 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 17 18 19 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 1.54 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A31 A32 A33 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 15 17 17 18 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 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 19 18 19 19 108.2909 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 126.1982 126.1982 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D37 D38 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 5 6 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 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 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 19 17 18 19 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 -0.9162 -0.4497 179.5503 0.1872 -179.8128 -179.5808 0.4192 -57.7159 62.2841 -177.7159 122.2841 -117.7159 2.2841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00065 0.00216 0.01005 0.01360 0.01548 0.01968 0.02233 0.03898 0.04137 0.06729 0.06912 0.07144 0.07310 0.07580 0.07870 0.10722 0.13403 0.15212 0.15894 0.15999 0.16007 0.16042 0.16049 0.16129 0.16155 0.17388 0.17672 0.22648 0.22700 0.22785 0.23218 0.23464 0.23695 0.24873 0.25469 0.31177 0.34596 0.34838 0.35070 0.36484 0.37203 0.37321 0.37712 0.38431 0.39978 0.43873 0.46470 0.49290 0.56096 0.58375 -1.93203713e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A31 A32 A33 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 D37 D38 2.74661 2.05642 2.05903 2.06218 2.03452 2.57854 2.63051 2.62978 3.03282 2.51558 1.90571 2.52403 2.32017 2.30646 2.32007 2.80445 2.06424 2.06511 2.05887 1.89432 1.92079 1.92799 1.89899 1.90858 1.91279 2.26988 2.10853 1.90476 1.79894 2.34696 2.13728 2.19217 2.19100 1.89899 2.14812 1.96442 2.17061 1.89123 1.90862 1.89113 1.93268 1.90599 1.93323 1.85765 2.21013 2.21541 1.93639 1.93535 1.91921 1.89085 1.89172 1.88902 0.45826 -2.73746 2.53463 -0.66109 -1.63407 1.45339 -3.13942 -0.00103 -0.00454 3.13385 -0.04613 -3.14119 3.10145 0.00638 3.13380 0.00133 -0.00509 -3.13755 2.09924 -0.00901 -2.11788 -1.04605 3.12888 1.02002 -3.10042 0.04241 -0.00531 3.13751 0.00252 -3.14032 -3.12981 0.01054 -1.02056 1.08154 -3.11311 2.12251 -2.05857 0.02996 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 -0.00009 -0.00011 -0.00009 -0.00011 -0.00009 -0.00011 0.00001 0.00001 -0.00000 -0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00013 -0.00013 -0.00013 -0.00014 -0.00014 -0.00014 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 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 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00004 0.00003 -0.00004 0.00004 -0.00004 0.00003 -0.00003 -0.00004 0.00001 -0.00000 0.00009 0.00003 0.00006 -0.00000 0.00004 -0.00001 0.00005 0.00000 0.00005 0.00005 0.00006 0.00004 0.00004 0.00005 -0.00007 -0.00007 -0.00000 -0.00000 0.00001 0.00001 -0.00004 -0.00004 -0.00000 -0.00002 -0.00001 -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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00013 -0.00008 -0.00013 -0.00007 -0.00013 -0.00007 -0.00002 -0.00003 0.00000 -0.00001 0.00006 0.00002 0.00005 -0.00000 0.00003 -0.00001 0.00004 0.00000 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 -0.00005 -0.00006 -0.00000 -0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00013 -0.00014 -0.00014 -0.00014 -0.00016 -0.00015 2.74661 2.05642 2.05904 2.06218 2.03452 2.57855 2.63050 2.62978 3.03282 2.51558 1.90571 2.52403 2.32017 2.30646 2.32007 2.80445 2.06424 2.06511 2.05886 1.89431 1.92079 1.92800 1.89900 1.90857 1.91279 2.26988 2.10854 1.90475 1.79894 2.34695 2.13729 2.19219 2.19098 1.89899 2.14812 1.96442 2.17061 1.89124 1.90862 1.89113 1.93268 1.90599 1.93323 1.85765 2.21011 2.21542 1.93639 1.93534 1.91922 1.89085 1.89172 1.88903 0.45813 -2.73754 2.53450 -0.66117 -1.63420 1.45332 -3.13944 -0.00106 -0.00454 3.13384 -0.04606 -3.14117 3.10149 0.00638 3.13382 0.00133 -0.00505 -3.13755 2.09930 -0.00896 -2.11782 -1.04601 3.12893 1.02007 -3.10047 0.04235 -0.00532 3.13750 0.00252 -3.14030 -3.12984 0.01052 -1.02069 1.08140 -3.11325 2.12237 -2.05872 0.02981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000260 0.000073 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.971739e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 16 16 16 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 17 18 19 1.4534 1.0882 1.0896 1.0913 1.0766 1.3645 1.392 1.3916 1.6049 1.3312 1.0085 1.3357 1.2278 1.2205 1.2277 1.484 1.0923 1.0928 1.0895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A31 A32 A33 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 15 17 17 18 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 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 19 18 19 19 108.5363 110.0534 110.4659 108.8043 109.3535 109.5948 130.0546 120.8098 109.1345 103.0718 134.4708 122.4572 125.6021 125.535 108.8043 123.0784 112.5527 124.3666 108.3595 109.356 108.3536 110.7341 109.2053 110.7661 106.4356 126.6309 126.9334 110.947 110.8871 109.9628 108.338 108.3874 108.2331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D36 D37 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 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 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 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 19 17 18 26.2566 -156.845 145.2238 -37.8778 -93.6253 83.2731 -179.8756 -0.0592 -0.2602 179.5563 -2.6429 -179.9769 177.6998 0.3658 179.5533 0.0764 -0.2915 -179.7684 120.2774 -0.5165 -121.3456 -59.9345 179.2717 58.4426 -177.6408 2.4301 -0.3045 179.7664 0.1441 -179.927 -179.3249 0.604 -58.4739 61.9679 -178.3682 121.6112 -117.9471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.87790000000001 AuxInfo=1/0/N:16,1,2,15,4,7,6,5/CRV:3.3,4.3,5.3,6.4/rA:19nCC3HC3NNB4HHHHHHHC3CHHH/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;s16;/rC:1.5821,.0106,-.1387;-.3376,-1.481,.6463;.3085,-2.1069,1.237;-1.6769,-1.5442,.4441;.19,-.3908,-.071;-1.9328,-.4542,-.406;-2.8553,-2.5098,.9476;-3.668,-1.835,1.5755;-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;-.7094,1.4635,-1.5915;-.2752,2.2668,-1.0338;-.0935,1.2435,-2.4384;-1.6858,1.7474,-1.9247; 0.000000 2.554680 0.000000 2.828128 1.076161 0.000000 3.657586 1.355890 2.210630 0.000000 1.450388 1.407681 2.161036 2.254105 0.000000 3.555590 2.169406 3.233313 1.405825 2.150022 0.000000 5.217537 2.736379 3.202414 1.604528 3.847285 2.628433 0.000000 5.823078 3.475634 4.000070 2.308508 4.436336 2.973906 1.228820 0.000000 4.482749 3.137649 4.179859 2.131077 3.121474 1.007596 2.844440 2.941021 0.000000 1.087812 2.647005 2.491877 3.942862 2.068160 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-0.00002 -0.00112 0.00020 -0.00105 0.00004 -0.00015 0.00691 0.00200 0.00482 -0.00629 0.00652 0.00192 -0.00786 0.00106 -0.00216 0.00067 -0.00079 0.00395 0.00342 0.00392 0.00209 0.00357 -0.01112 0.00156 -0.00206 0.00070 0.01170 0.04474 0.01641 -0.00614 -0.00986 0.00346 -0.00413 -0.00104 -0.00593 0.00130 -0.39038 -0.40477 0.02037 0.20213 0.03888 -0.00251 0.00848 -0.00018 -0.00812 0.00808 -1.14174 -2.61489 -0.21689 -1.12068 0.79165 0.00006 0.00009 -0.00014 0.00003 -0.00017 0.00807 0.01239 0.00012 0.00565 0.00086 -0.00051 0.00084 0.00104 0.00034 0.00127 -0.00062 -0.00293 0.00007 0.00076 -0.00143 -0.00063 -0.00058 0.00138 -0.00025 0.00169 0.00114 0.00398 0.00062 0.00105 -0.00267 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 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 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 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 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88496 0.17852 0.22914 0.23161 0.73745 0.45078 0.54304 0.54725 0.49098 0.14263 0.33641 0.33815 0.10765 -0.01365 0.00316 0.00185 0.01142 0.00893 0.01043 0.01437 0.01440 1.10437 0.88467 0.23903 0.19782 0.20437 0.74835 0.52406 0.47390 0.49163 0.46783 0.20204 0.21955 0.31102 -0.20696 -0.03513 0.02436 0.01434 0.00831 0.01635 0.01155 0.01558 0.01921 0.26988 0.48082 0.02695 -0.05071 0.00712 0.00926 0.00960 1.10474 0.88447 0.24873 0.19039 0.17027 0.77801 0.55521 0.46204 0.42768 0.50811 0.15986 0.17523 0.22914 0.30771 -0.10544 -0.01784 -0.03138 0.01258 0.01393 0.01655 0.02433 0.01405 1.09529 0.89604 0.25442 0.26826 0.27651 0.85339 0.58649 0.61383 0.62838 0.62552 0.32169 0.39664 0.45632 -0.22645 0.03433 -0.08164 -0.06878 0.00800 0.00850 0.00435 0.00911 0.01107 1.09526 0.89592 0.25899 0.26926 0.27692 0.85246 0.59167 0.61550 0.63078 0.64078 0.33491 0.39425 0.47174 -0.20412 0.06865 -0.04092 -0.01249 0.00548 0.00714 0.00391 0.00801 0.00886 1.13169 0.85536 0.16424 0.16919 0.17314 0.58570 0.36797 0.37484 0.38553 0.35658 0.18376 0.19547 0.22768 0.02063 0.00791 0.00188 0.00833 0.00729 0.01461 0.01357 0.00437 0.02077 0.25688 0.54317 0.29049 0.02356 0.00470 0.00353 0.00415 0.26628 0.38996 -0.09245 -0.01267 0.01995 0.00860 0.01106 0.27076 0.47513 0.03774 0.00333 0.00656 0.01007 0.00549 0.27121 0.47886 0.04718 0.00486 0.00408 0.00608 0.01211 0.27087 0.47491 0.00993 -0.01745 0.00326 0.00935 0.00902 0.25866 0.55046 0.29322 -0.00437 0.00281 0.00536 0.00459 0.25693 0.54313 0.29169 0.02633 0.00357 0.00359 0.00522 1.10442 0.88488 0.21110 0.21744 0.20401 0.76277 0.48046 0.51049 0.49267 0.35151 0.09247 0.13265 0.20103 -0.14831 0.05146 0.10368 0.03350 0.01692 0.03043 0.01396 0.02405 0.03500 1.10419 0.88505 0.22634 0.20938 0.21574 0.72827 0.53374 0.51201 0.52159 0.50716 0.36273 0.25192 0.29531 0.45032 0.00844 0.02074 -0.01922 0.00648 0.00865 0.01266 0.01010 0.00551 0.26752 0.47431 0.02283 0.00139 0.00641 0.01016 0.00649 0.26742 0.47260 0.02053 -0.00304 0.00776 0.00479 0.01058 0.26826 0.48014 0.03220 0.00463 0.01173 0.00570 0.00608 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C H C N N B H H H H H H H C C H H H -0.373792 0.063741 0.247077 -0.128375 0.028742 -0.172983 -0.270480 -0.126479 0.409275 0.190922 0.175634 0.240107 -0.110719 -0.130461 0.193403 -0.857114 0.210889 0.219360 0.191253 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.406675 -0.380402 -0.361916 -0.336921 -0.298591 0.028794 0.045736 0.048174 0.057612 0.059177 1.609746 1.220115 0.949424 0.722276 1.078336 0.171484 0.165112 1.459707 0.163715 0.191697 3.299749784455D+02 8.1107 9.0412 -5.3400 13.2681 -68.4405 -71.2944 -53.0527 -26.2442 13.9127 4.4267 -4.1780 -7.0319 11.2098 -26.2442 13.9127 4.4267 223.3990 179.8065 -8.4144 118.6380 113.0994 -38.3355 62.7724 52.9530 -18.5458 -22.1001 -1257.5959 -963.3793 -317.2334 -522.3399 188.2195 -475.8507 214.2150 89.5179 173.9929 -499.4691 -259.2711 -207.8168 117.6230 86.4114 -132.1358 0 -331.4755673 5.769E-9 3.446E-6 -3.1062279,-5.2280116,8.3342396,-19.5119076,10.3437277,3.2911291 C01 [X(C5H11B1N2)] 3.1909842 3.5570969 -2.1009308 0.000000196 0.000002711 -0.000006108 0.000004892 0.000000586 -0.000004794 0.000003210 -0.000000773 -0.000003237 0.000000177 0.000000805 -0.000001474 0.000000534 -0.000002030 0.000004313 0.000001655 -0.000004345 0.000002152 0.000004658 -0.000004624 0.000001368 0.000004354 -0.000005826 0.000003180 -0.000001474 -0.000000667 0.000004797 0.000001041 0.000002856 -0.000005350 -0.000003132 0.000003952 -0.000003132 0.000000115 0.000001564 -0.000002135 0.000006378 -0.000004268 -0.000001244 0.000003072 -0.000003093 0.000000869 -0.000005887 0.000003308 -0.000001004 -0.000004120 0.000002833 0.000001648 -0.000004781 0.000001738 0.000003114 -0.000005764 0.000004018 0.000001868 -0.000005124 0.000001254 0.000005168 98.87790000000001 AuxInfo=1/0/N:16,1,2,15,4,7,6,5/CRV:3.3,4.3,5.3,6.4/rA:19nCC3HC3NNB4HHHHHHHC3CHHH/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;s16;/rC:1.5771,.0157,-.1134;-.3334,-1.4703,.6265;.3116,-2.1051,1.2096;-1.6838,-1.5255,.4389;.1843,-.3991,-.0962;-1.928,-.4495,-.4092;-2.8528,-2.4931,.9612;-3.6647,-1.8163,1.5859;-2.8478,-.2147,-.7496;2.1984,-.849,.1111;1.8427,.3922,-1.1008;1.7535,.7915,.6336;-2.3726,-3.3593,1.6745;-3.4076,-2.9908,-.0144;-.8147,.2183,-.723;-.7076,1.4119,-1.5984;-.266,2.2532,-1.0593;-.087,1.1997,-2.4724;-1.6967,1.7079,-1.9464; Gaussian 16 GINC-IRENE3819 ZOUBRITL Me_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 0 98.87790000000001 AuxInfo=1/0/N:16,1,2,15,4,7,6,5/CRV:3.3,4.3,5.3,6.4/rA:19nCC3HC3NNB4HHHHHHHC3CHHH/rB:;s2;s2;s1s2;s4;s4;s7;s6;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;s16;/rC:1.5771,.0157,-.1134;-.3334,-1.4703,.6265;.3116,-2.1051,1.2096;-1.6838,-1.5255,.4389;.1843,-.3991,-.0962;-1.928,-.4495,-.4092;-2.8528,-2.4931,.9612;-3.6647,-1.8163,1.5859;-2.8478,-.2147,-.7496;2.1984,-.849,.1111;1.8427,.3922,-1.1008;1.7535,.7915,.6336;-2.3726,-3.3593,1.6745;-3.4076,-2.9908,-.0144;-.8147,.2183,-.723;-.7076,1.4119,-1.5984;-.266,2.2532,-1.0593;-.087,1.1997,-2.4724;-1.6967,1.7079,-1.9464; Me_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 R19 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 16 16 16 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 17 18 19 1.4534 1.0882 1.0896 1.0913 1.0766 1.3645 1.392 1.3916 1.6049 1.3312 1.0085 1.3357 1.2278 1.2205 1.2277 1.484 1.0923 1.0928 1.0895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A31 A32 A33 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 15 17 17 18 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 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 19 18 19 19 108.5363 110.0534 110.4659 108.8043 109.3535 109.5948 130.0546 120.8098 109.1345 103.0718 134.4708 122.4572 125.6021 125.535 108.8043 123.0784 112.5527 124.3666 108.3595 109.356 108.3536 110.7341 109.2053 110.7661 106.4356 126.6309 126.9334 110.947 110.8871 109.9628 108.338 108.3874 108.2331 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D37 D38 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 5 6 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 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 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 19 17 18 19 26.2566 -156.845 145.2238 -37.8778 -93.6253 83.2731 -179.8756 -0.0592 -0.2602 179.5563 -2.6429 -179.9769 177.6998 0.3658 179.5533 0.0764 -0.2915 -179.7684 120.2774 -0.5165 -121.3456 -59.9345 179.2717 58.4426 -177.6408 2.4301 -0.3045 179.7664 0.1441 -179.927 -179.3249 0.604 -58.4739 61.9679 -178.3682 121.6112 -117.9471 1.7168 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00061 0.00067 0.00717 0.00888 0.00930 0.01098 0.01602 0.04129 0.04198 0.04460 0.04555 0.05578 0.05602 0.06069 0.06099 0.07889 0.10416 0.10771 0.11023 0.11904 0.12576 0.13210 0.13460 0.13954 0.15064 0.16565 0.17987 0.18797 0.19573 0.19600 0.19988 0.20681 0.21018 0.23582 0.25183 0.32973 0.33479 0.34002 0.34326 0.34692 0.34955 0.35152 0.35381 0.37596 0.38138 0.40479 0.45079 0.48032 0.49260 0.58840 Angle between quadratic step and forces= 78.67 degrees. 1 2 0.00011583 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 A31 A32 A33 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 D37 D38 2.74661 2.05642 2.05903 2.06218 2.03452 2.57854 2.63051 2.62978 3.03282 2.51558 1.90571 2.52403 2.32017 2.30646 2.32007 2.80445 2.06424 2.06511 2.05887 1.89432 1.92079 1.92799 1.89899 1.90858 1.91279 2.26988 2.10853 1.90476 1.79894 2.34696 2.13728 2.19217 2.19100 1.89899 2.14812 1.96442 2.17061 1.89123 1.90862 1.89113 1.93268 1.90599 1.93323 1.85765 2.21013 2.21541 1.93639 1.93535 1.91921 1.89085 1.89172 1.88902 0.45826 -2.73746 2.53463 -0.66109 -1.63407 1.45339 -3.13942 -0.00103 -0.00454 3.13385 -0.04613 -3.14119 3.10145 0.00638 3.13380 0.00133 -0.00509 -3.13755 2.09924 -0.00901 -2.11788 -1.04605 3.12888 1.02002 -3.10042 0.04241 -0.00531 3.13751 0.00252 -3.14032 -3.12981 0.01054 -1.02056 1.08154 -3.11311 2.12251 -2.05857 0.02996 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 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 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00011 -0.00002 -0.00011 -0.00002 -0.00010 -0.00001 -0.00002 -0.00005 0.00001 -0.00001 0.00010 0.00002 0.00007 -0.00001 0.00005 -0.00001 0.00008 0.00001 0.00017 0.00017 0.00018 0.00014 0.00014 0.00015 -0.00008 -0.00009 0.00000 -0.00001 0.00001 0.00002 -0.00006 -0.00005 -0.00023 -0.00023 -0.00023 -0.00024 -0.00025 -0.00024 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 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 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00011 -0.00002 -0.00011 -0.00002 -0.00010 -0.00001 -0.00002 -0.00005 0.00001 -0.00001 0.00010 0.00002 0.00007 -0.00001 0.00005 -0.00001 0.00008 0.00001 0.00017 0.00017 0.00018 0.00014 0.00014 0.00015 -0.00008 -0.00009 0.00000 -0.00001 0.00001 0.00002 -0.00006 -0.00005 -0.00023 -0.00023 -0.00023 -0.00024 -0.00025 -0.00024 2.74661 2.05643 2.05903 2.06218 2.03452 2.57855 2.63050 2.62978 3.03282 2.51559 1.90571 2.52403 2.32017 2.30646 2.32008 2.80445 2.06424 2.06511 2.05886 1.89432 1.92079 1.92800 1.89900 1.90857 1.91279 2.26987 2.10854 1.90476 1.79894 2.34694 2.13730 2.19218 2.19099 1.89899 2.14813 1.96442 2.17060 1.89124 1.90862 1.89113 1.93268 1.90599 1.93323 1.85765 2.21012 2.21542 1.93639 1.93534 1.91921 1.89085 1.89172 1.88903 0.45815 -2.73748 2.53453 -0.66111 -1.63417 1.45338 -3.13944 -0.00108 -0.00453 3.13383 -0.04603 -3.14117 3.10152 0.00638 3.13385 0.00132 -0.00501 -3.13754 2.09941 -0.00884 -2.11770 -1.04591 3.12902 1.02017 -3.10049 0.04232 -0.00531 3.13750 0.00252 -3.14030 -3.12987 0.01049 -1.02079 1.08131 -3.11334 2.12227 -2.05881 0.02972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000388 0.000116 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.948339e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 4 4 5 6 6 7 7 7 15 16 16 16 5 10 11 12 3 4 5 6 7 15 9 15 8 13 14 16 17 18 19 1.4534 1.0882 1.0896 1.0913 1.0766 1.3645 1.392 1.3916 1.6049 1.3312 1.0085 1.3357 1.2278 1.2205 1.2277 1.484 1.0923 1.0928 1.0895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A31 A32 A33 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 15 17 17 18 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 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 19 18 19 19 108.5363 110.0534 110.4659 108.8043 109.3535 109.5948 130.0546 120.8098 109.1345 103.0718 134.4708 122.4572 125.6021 125.535 108.8043 123.0784 112.5527 124.3666 108.3595 109.356 108.3536 110.7341 109.2053 110.7661 106.4356 126.6309 126.9334 110.947 110.8871 109.9628 108.338 108.3874 108.2331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D36 D37 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 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 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 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 19 17 18 26.2566 -156.845 145.2238 -37.8778 -93.6253 83.2731 -179.8756 -0.0592 -0.2602 179.5563 -2.6429 -179.9769 177.6998 0.3658 179.5533 0.0764 -0.2915 -179.7684 120.2774 -0.5165 -121.3456 -59.9345 179.2717 58.4426 -177.6408 2.4301 -0.3045 179.7664 0.1441 -179.927 -179.3249 0.604 -58.4739 61.9679 -178.3682 121.6112 -117.9471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.530965 0.000000 2.801799 1.076621 0.000000 3.648858 1.364507 2.216240 0.000000 1.453442 1.392003 2.152204 2.246052 0.000000 3.548238 2.158109 3.221424 1.391622 2.135924 0.000000 5.203240 2.739677 3.197808 1.604900 3.837562 2.628597 0.000000 5.807011 3.483977 4.004546 2.307479 4.433147 2.977397 1.227782 0.000000 4.476350 3.129260 4.170617 2.117900 3.107115 1.008457 2.849199 2.947409 0.000000 1.088213 2.657401 2.518878 3.954349 2.074208 4.178262 5.379697 6.122716 5.158243 0.000000 1.089594 3.344796 3.730803 4.299330 2.094224 3.924911 5.884275 6.513659 4.742589 1.770825 0.000000 1.091256 3.077418 3.286509 4.149854 2.100590 4.022542 5.666909 6.088072 4.908888 1.778237 1.782015 0.000000 5.494310 2.970668 2.998966 2.315996 4.293640 3.606389 1.220526 2.014496 3.998787 5.444244 6.288408 5.944443 0.000000 5.822076 3.489068 4.014387 2.307357 4.430007 2.966974 1.227731 2.001622 2.925805 6.002563 6.339569 6.431336 2.014842 0.000000 2.476604 2.214570 3.225260 2.268560 1.331187 1.335658 3.787156 4.194505 2.078856 3.303634 2.689727 2.960491 4.579778 4.186116 0.000000 3.061823 3.660244 4.614509 3.705665 2.516330 2.523593 5.138360 5.413498 2.818978 4.059500 2.791360 3.379917 6.020650 5.402088 1.484050 0.000000 3.049280 4.087867 4.947404 4.305029 2.857429 3.238744 5.770733 5.925337 3.584947 4.131220 2.812766 3.013475 6.588701 6.201632 2.134182 1.092349 0.000000 3.120281 4.097929 4.963721 4.295619 2.876857 3.219674 5.751238 6.194118 3.548350 4.011868 2.501421 3.633376 6.573073 5.884592 2.133791 1.092810 1.771612 0.000000 4.116013 4.310389 5.341664 4.018052 3.376518 2.659139 5.238252 5.363823 2.540419 5.093481 3.869589 4.404568 6.264504 5.360704 2.119779 1.089505 1.769484 1.768137 0.000000 3.7502401 1.6401423 1.1686121 1 -331.475567339 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111 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=1110360027. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.12D-14 1.67D-09 XBig12= 4.47D+01 2.44D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.12D-14 1.67D-09 XBig12= 4.28D+00 3.81D-01. 57 vectors produced by pass 2 Test12= 1.12D-14 1.67D-09 XBig12= 7.80D-02 4.59D-02. 57 vectors produced by pass 3 Test12= 1.12D-14 1.67D-09 XBig12= 7.29D-04 3.67D-03. 57 vectors produced by pass 4 Test12= 1.12D-14 1.67D-09 XBig12= 5.78D-06 2.92D-04. 57 vectors produced by pass 5 Test12= 1.12D-14 1.67D-09 XBig12= 3.43D-08 1.87D-05. 55 vectors produced by pass 6 Test12= 1.12D-14 1.67D-09 XBig12= 1.92D-10 1.57D-06. 14 vectors produced by pass 7 Test12= 1.12D-14 1.67D-09 XBig12= 9.06D-13 1.09D-07. 3 vectors produced by pass 8 Test12= 1.12D-14 1.67D-09 XBig12= 4.29D-15 6.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 414 with 60 vectors. Isotropic polarizability for W= 0.000000 104.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.406675 -0.380402 -0.361916 -0.336921 -0.298591 0.028794 0.045736 0.048174 0.057612 0.059177 1.609746 1.220115 0.949424 0.722276 1.078336 0.171484 0.165112 1.459707 0.163715 0.191697 3.299749781022D+02 PT16355.700S 2021-03-13T20:33:36.000 -10.31503 -10.30342 -6.73476 -1.17623 -1.04842 -0.91791 -0.86803 -0.82203 -0.74141 -0.71319 -0.64710 -0.60771 -0.59172 -0.56045 -0.54596 -0.54352 -0.53495 -0.51322 -0.51132 -0.50724 -0.40667 -0.38040 -0.36192 -0.33692 -0.29859 0.02879 0.04574 0.04817 0.05761 0.05918 0.07329 0.07615 0.08778 0.08901 0.09533 0.10203 0.10645 0.11415 0.11560 0.12243 0.12931 0.13603 0.13978 0.14419 0.15090 0.15865 0.16193 0.16831 0.17021 0.17808 0.18289 0.18592 0.19122 0.19427 0.19948 0.21325 0.21531 0.22257 0.22518 0.22949 0.23209 0.23672 0.25693 0.26142 0.26355 0.27465 0.27914 0.29158 0.29364 0.29637 0.30403 0.30866 0.31141 0.32368 0.33232 0.34579 0.35419 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0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88496 0.17852 0.22914 0.23161 0.73745 0.45078 0.54304 0.54725 0.49098 0.14263 0.33641 0.33815 0.10765 -0.01365 0.00316 0.00185 0.01142 0.00893 0.01043 0.01437 0.01440 1.10437 0.88467 0.23903 0.19782 0.20437 0.74835 0.52406 0.47390 0.49163 0.46783 0.20204 0.21955 0.31102 -0.20696 -0.03513 0.02436 0.01434 0.00831 0.01635 0.01155 0.01558 0.01921 0.26988 0.48082 0.02695 -0.05071 0.00712 0.00926 0.00960 1.10474 0.88447 0.24873 0.19039 0.17027 0.77801 0.55521 0.46204 0.42768 0.50811 0.15986 0.17523 0.22914 0.30771 -0.10544 -0.01784 -0.03138 0.01258 0.01393 0.01655 0.02433 0.01405 1.09529 0.89604 0.25442 0.26826 0.27651 0.85339 0.58649 0.61383 0.62838 0.62552 0.32169 0.39664 0.45632 -0.22645 0.03433 -0.08164 -0.06878 0.00800 0.00850 0.00435 0.00911 0.01107 1.09526 0.89592 0.25899 0.26926 0.27692 0.85246 0.59167 0.61550 0.63078 0.64078 0.33491 0.39425 0.47174 -0.20412 0.06865 -0.04092 -0.01249 0.00548 0.00714 0.00391 0.00801 0.00886 1.13169 0.85536 0.16424 0.16919 0.17314 0.58570 0.36797 0.37484 0.38553 0.35658 0.18376 0.19547 0.22768 0.02063 0.00791 0.00188 0.00833 0.00729 0.01461 0.01357 0.00437 0.02077 0.25688 0.54317 0.29049 0.02356 0.00470 0.00353 0.00415 0.26628 0.38996 -0.09245 -0.01267 0.01995 0.00860 0.01106 0.27076 0.47513 0.03774 0.00333 0.00656 0.01007 0.00549 0.27121 0.47886 0.04718 0.00486 0.00408 0.00608 0.01211 0.27087 0.47491 0.00993 -0.01745 0.00326 0.00935 0.00902 0.25866 0.55046 0.29322 -0.00437 0.00281 0.00536 0.00459 0.25693 0.54313 0.29169 0.02633 0.00357 0.00359 0.00522 1.10442 0.88488 0.21110 0.21744 0.20401 0.76277 0.48046 0.51049 0.49267 0.35151 0.09247 0.13265 0.20103 -0.14831 0.05146 0.10368 0.03350 0.01692 0.03043 0.01396 0.02405 0.03500 1.10419 0.88505 0.22634 0.20938 0.21574 0.72827 0.53374 0.51201 0.52159 0.50716 0.36273 0.25192 0.29531 0.45032 0.00844 0.02074 -0.01922 0.00648 0.00865 0.01266 0.01010 0.00551 0.26752 0.47431 0.02283 0.00139 0.00641 0.01016 0.00649 0.26742 0.47260 0.02053 -0.00304 0.00776 0.00479 0.01058 0.26826 0.48014 0.03220 0.00463 0.01173 0.00570 0.00608 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C H C N N B H H H H H H H C C H H H -0.373792 0.063741 0.247077 -0.128375 0.028742 -0.172983 -0.270480 -0.126479 0.409275 0.190922 0.175634 0.240107 -0.110719 -0.130461 0.193403 -0.857114 0.210889 0.219360 0.191253 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 15 16 C C C N N B C C 0.232872 0.310818 -0.128375 0.028742 0.236293 -0.638140 0.193403 -0.235613 0.00000 117.589 11.431 105.343 -0.690 -20.098 91.007 106.198 3.408 94.166 3.197 -13.811 86.092 -13.9724 -0.0007 -0.0006 -0.0001 11.8038 17.5049 79.9245 86.1665 94.7211 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 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|A|A|A 79.4180 85.7768 94.2340 152.7062 210.4595 218.1788 282.8481 297.1511 443.4095 546.9434 632.3860 655.1960 663.7971 690.0913 758.8981 793.4493 854.3086 905.2247 1014.7445 1019.6871 1064.4235 1073.7843 1138.2561 1154.1523 1166.5430 1172.8386 1179.4279 1229.2907 1247.1260 1360.6628 1386.8881 1428.6480 1465.6852 1476.1061 1479.0553 1499.6494 1505.8706 1556.3029 1590.0676 1668.0420 2350.4834 2360.1987 2409.0374 3058.8805 3072.7831 3128.1687 3155.3497 3161.2977 3178.6401 3297.0552 3673.4863 1.0388 1.0491 1.0521 2.6555 2.3472 3.0624 2.4951 3.2442 2.5342 3.7019 3.1039 4.1792 3.6926 1.1447 1.2513 3.3610 1.4137 1.7879 1.5323 4.9415 1.4713 1.7405 1.3577 1.3262 1.0520 1.0682 1.6223 2.6808 1.5888 2.9402 3.2185 1.2688 1.2471 1.0735 1.0879 1.0455 1.1036 5.9776 4.4946 4.8378 1.0449 1.1039 1.0987 1.0376 1.0342 1.1022 1.1052 1.1020 1.1053 1.0998 1.0822 0.0039 0.0045 0.0055 0.0365 0.0613 0.0859 0.1176 0.1688 0.2936 0.6525 0.7313 1.0570 0.9586 0.3212 0.4246 1.2467 0.6079 0.8632 0.9296 3.0272 0.9821 1.1824 1.0364 1.0409 0.8435 0.8658 1.3296 2.3868 1.4559 3.2072 3.6474 1.5258 1.5784 1.3781 1.4022 1.3853 1.4745 8.5304 6.6953 7.9307 3.4011 3.6232 3.7569 5.7201 5.7534 6.3547 6.4831 6.4885 6.5800 7.0438 8.6044 0.0611 0.4898 0.0608 2.3714 18.8927 2.1274 1.0298 3.6902 5.5894 17.4397 0.1034 4.1796 23.8320 62.6203 56.0267 2.0052 11.4973 4.6648 10.8957 11.4950 3.8853 4.7938 21.1852 1.8448 3.4288 4.1885 99.8667 3.0145 6.4276 18.7990 12.3073 0.5045 13.6575 23.3237 31.9346 16.1779 11.6517 10.5188 97.6040 48.9164 263.2732 390.0177 346.5341 10.7817 26.6471 4.7568 7.5239 4.2958 4.2693 1.5899 114.4623 -0.01 0.03 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.27 -0.07 0.44 0.00 -0.03 -0.03 -0.01 0.07 0.17 0.03 -0.12 -0.03 -0.05 0.14 -0.09 0.05 -0.30 -0.41 -0.35 0.42 -0.01 -0.00 0.00 0.01 0.01 -0.02 -0.02 0.16 -0.06 -0.08 -0.11 -0.09 -0.09 -0.00 0.08 0.09 -0.01 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.01 0.01 0.02 0.00 -0.02 -0.03 -0.13 -0.01 -0.21 -0.01 0.02 0.03 -0.02 0.08 0.28 0.06 -0.28 -0.12 -0.06 0.23 -0.24 -0.02 0.10 0.14 0.16 -0.19 -0.03 -0.01 0.01 0.02 0.02 -0.00 0.00 0.42 -0.13 -0.13 -0.31 -0.16 -0.20 -0.01 0.26 0.32 0.00 -0.00 0.04 0.00 0.01 0.01 0.00 0.02 0.01 0.00 0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.01 -0.01 0.01 0.00 -0.01 -0.01 0.02 -0.11 -0.39 -0.09 0.41 0.17 0.09 -0.32 0.35 0.01 -0.01 -0.02 -0.00 0.01 -0.00 0.00 0.01 -0.00 -0.02 -0.02 -0.04 0.30 -0.10 -0.17 -0.31 -0.14 -0.22 -0.06 0.17 0.25 -0.03 0.09 0.12 0.02 -0.09 -0.12 0.01 -0.08 -0.10 0.01 -0.06 -0.09 0.01 -0.07 -0.09 0.01 -0.07 -0.10 -0.02 0.12 0.18 0.11 0.34 0.11 0.01 -0.04 -0.06 0.04 0.17 0.22 0.08 0.13 0.16 -0.25 0.11 0.15 -0.03 0.24 0.33 -0.17 -0.05 0.35 0.01 -0.05 -0.07 0.00 0.06 0.09 0.09 -0.04 0.18 -0.07 0.17 0.01 -0.01 0.17 0.21 -0.03 -0.08 0.04 -0.09 0.04 -0.02 -0.13 0.02 -0.00 -0.08 0.05 -0.05 -0.06 0.02 -0.00 -0.06 0.06 -0.07 0.16 -0.14 0.12 0.12 -0.34 0.29 -0.03 0.09 -0.10 -0.10 -0.14 0.05 0.03 -0.09 0.05 0.01 -0.11 0.05 0.54 -0.00 0.04 0.09 -0.31 0.25 -0.02 0.04 -0.03 0.12 0.05 -0.01 0.15 0.00 0.03 0.17 0.01 0.03 0.17 0.13 -0.09 -0.02 0.07 0.14 0.02 -0.11 -0.15 0.04 -0.22 -0.30 -0.01 0.03 0.03 0.02 -0.08 -0.11 -0.03 0.15 0.19 0.02 -0.03 -0.02 -0.04 -0.09 -0.02 -0.04 0.22 0.27 0.03 0.14 0.25 0.13 0.13 0.20 -0.27 0.08 0.20 0.05 -0.02 -0.04 0.08 -0.03 -0.05 -0.01 0.05 0.05 0.01 -0.09 -0.13 -0.06 0.04 -0.28 0.08 -0.25 -0.05 0.03 -0.20 -0.27 -0.10 0.17 -0.12 -0.01 -0.00 0.05 -0.00 -0.00 0.04 -0.02 0.02 0.09 -0.02 -0.07 -0.06 -0.03 -0.01 0.04 -0.04 -0.03 -0.01 -0.09 -0.11 -0.00 -0.04 -0.03 0.04 0.11 0.26 -0.32 -0.27 0.37 -0.09 -0.18 0.10 -0.02 -0.06 -0.10 -0.07 0.04 0.05 -0.10 -0.02 -0.08 -0.04 0.21 -0.03 0.06 0.27 -0.15 0.21 0.30 -0.02 0.13 0.30 0.17 -0.03 -0.03 0.06 -0.08 0.01 -0.09 -0.10 0.02 -0.10 -0.11 0.02 -0.14 -0.16 -0.04 0.12 0.18 -0.01 -0.03 -0.01 -0.03 0.02 0.05 0.13 0.28 -0.01 -0.02 -0.01 0.02 -0.02 0.02 -0.27 -0.23 0.09 -0.13 0.18 0.02 -0.09 -0.08 0.13 0.21 -0.20 -0.12 0.22 -0.04 0.12 0.19 0.10 -0.07 -0.04 0.08 0.05 -0.20 0.21 -0.33 0.10 0.17 -0.10 -0.26 0.04 0.10 -0.07 -0.11 -0.08 0.04 -0.25 -0.18 0.09 -0.11 0.06 -0.07 0.08 -0.10 0.08 0.07 0.09 -0.06 -0.03 -0.03 0.01 -0.05 -0.16 0.13 0.14 0.26 -0.14 0.25 0.24 -0.15 -0.20 0.14 -0.12 -0.01 0.17 -0.12 0.24 0.08 -0.03 -0.06 -0.17 0.11 0.15 -0.03 0.04 -0.08 -0.05 0.02 -0.19 0.07 -0.08 -0.20 0.06 -0.09 -0.21 -0.27 0.18 -0.15 -0.04 0.00 -0.01 -0.04 0.04 -0.09 -0.09 0.06 0.05 0.08 -0.06 -0.07 -0.07 0.05 -0.04 0.01 -0.01 0.30 0.25 -0.14 0.31 0.27 -0.14 -0.05 -0.02 0.00 -0.10 -0.01 -0.02 -0.21 -0.04 -0.01 -0.16 -0.03 -0.01 0.35 0.27 -0.14 0.29 0.26 -0.14 -0.03 -0.06 0.05 -0.02 -0.12 0.08 -0.03 -0.11 0.07 -0.03 -0.12 0.08 -0.03 -0.13 0.09 0.02 0.02 0.01 0.02 -0.13 -0.19 0.06 -0.32 -0.43 -0.04 0.17 0.21 -0.01 0.09 0.10 0.01 -0.10 -0.14 -0.01 0.05 0.06 -0.34 -0.34 0.03 0.00 -0.07 -0.10 -0.03 -0.03 -0.02 -0.01 -0.02 -0.02 0.14 0.01 -0.01 0.04 -0.07 -0.12 0.37 0.19 -0.24 -0.01 -0.00 0.01 -0.00 -0.02 0.02 0.00 -0.03 0.02 0.01 -0.03 0.02 0.00 -0.00 0.01 0.26 0.07 0.00 -0.04 0.13 -0.08 -0.11 0.10 -0.05 -0.06 0.03 -0.08 0.08 0.11 -0.06 -0.16 0.04 0.01 -0.01 0.01 -0.02 0.04 0.04 0.01 -0.13 0.07 -0.06 0.11 -0.03 0.03 0.39 0.07 0.04 0.28 0.01 0.06 0.06 0.06 -0.01 -0.08 -0.05 0.05 -0.10 -0.12 0.00 -0.03 -0.26 0.18 0.05 -0.38 0.30 0.06 -0.27 0.24 0.06 -0.08 0.10 0.03 -0.00 -0.02 -0.01 0.07 0.05 -0.06 0.23 0.27 -0.01 0.03 0.03 0.04 -0.12 -0.19 0.02 -0.13 -0.18 -0.01 0.01 0.02 -0.11 -0.12 0.02 -0.06 0.26 0.30 0.07 0.04 0.05 0.15 0.07 0.04 -0.17 -0.03 0.05 0.01 -0.04 -0.06 0.11 0.06 -0.07 -0.05 0.18 0.26 -0.01 -0.01 0.06 0.05 0.18 -0.29 -0.00 -0.43 0.16 0.03 -0.11 -0.13 -0.00 0.00 0.01 -0.00 0.01 0.02 0.01 -0.05 -0.07 0.00 -0.01 -0.01 -0.01 0.03 0.04 0.01 -0.03 -0.04 0.00 -0.01 -0.01 0.03 0.02 0.00 -0.14 0.59 0.78 -0.01 -0.00 -0.00 -0.02 -0.01 0.00 0.02 0.01 -0.00 -0.00 -0.00 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