Gaussian 16 15-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo,savenbos) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.86720000000001 AuxInfo=1/0/N:7,1,13,3,6,5,4/CRV:2.3,3.3,4.3,6.2/rA:14nC3HC3NN2BCHHHHHC3H/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;/rC:2.6823,1.6417,1.0826;2.8094,2.1964,1.9998;3.1249,.38,.7181;1.9983,2.148,.0284;2.692,.1288,-.5862;3.9399,-.5746,1.574;1.3287,3.4349,-.0444;1.0067,3.6068,-1.0706;.4554,3.4487,.6095;2.0155,4.23,.2465;4.2516,-.2416,2.6819;4.2697,-1.6442,1.1577;2.035,1.1885,-.9524;1.5565,1.347,-1.909; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=H_H-NBO.log nprocshared=64 mem=60GB oldchk=/ccc/work/cont003/gen7343/zoubritl/NCNLP/H_H/Reactant/H_H.chk chk=H_H-NBO.chk # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbital 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 H_H NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "H_H-NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 14 14 14 1.00e+00 60 F 0.000000 1.079385 0.000000 1.385845 2.245330 0.000000 1.354781 2.132238 2.206898 0.000000 2.252510 3.312999 1.396975 2.221736 0.000000 2.595136 3.022816 1.519231 3.683833 2.591945 0.000000 2.513534 2.811569 3.624883 1.452528 3.616981 5.051042 0.000000 3.362369 3.829652 4.254181 2.078297 3.895065 5.751619 1.089215 0.000000 2.906598 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0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10448 0.88460 0.18648 0.23257 0.21442 0.76525 0.45716 0.52282 0.48770 0.45687 0.27829 0.19959 0.17518 0.10883 0.02619 0.02201 0.02960 0.01568 0.01304 0.02470 0.01413 0.01007 0.26967 0.48360 0.03157 -0.04339 0.00571 0.00689 0.01265 1.10446 0.88477 0.19873 0.22711 0.20448 0.75334 0.49268 0.52484 0.49337 0.47467 0.33837 0.20662 0.15230 0.08275 -0.01508 -0.06204 -0.04034 0.02244 0.01661 0.01937 0.00901 0.01023 1.09530 0.89607 0.27749 0.25813 0.26262 0.85588 0.63112 0.59581 0.60135 0.60645 0.47787 0.34130 0.34477 -0.19926 -0.03048 -0.02820 -0.05904 0.00832 0.00714 0.01141 0.00649 0.00656 1.09568 0.89559 0.22385 0.28624 0.25089 0.89263 0.52069 0.62745 0.57594 0.79819 0.37590 0.37383 0.32131 -0.04896 -0.02532 0.00154 -0.04464 0.00966 0.00419 0.00813 0.00736 0.00828 1.13275 0.85409 0.08155 0.18698 0.19029 0.67181 0.17952 0.37472 0.38324 0.44537 0.06913 0.17093 0.17818 0.05751 -0.00132 0.02202 0.01288 0.01329 0.00729 0.01413 0.01094 0.00879 1.10433 0.88499 0.21936 0.18767 0.23165 0.73725 0.52636 0.46920 0.54627 0.48510 0.29502 0.17263 0.33997 0.14420 -0.00359 -0.00839 -0.00092 0.01188 0.00996 0.00581 0.01399 0.01843 0.27108 0.48104 0.04963 0.01375 0.00567 0.00391 0.01268 0.27140 0.47815 0.02621 -0.01045 0.01045 0.00326 0.00805 0.27130 0.47836 0.03705 -0.00367 0.00758 0.00865 0.00568 0.26263 0.56043 0.20685 -0.03875 0.00173 0.00283 0.00903 0.26251 0.56160 0.18303 0.03456 0.00177 0.00881 0.00343 1.10448 0.88470 0.20290 0.21200 0.21913 0.76524 0.48458 0.47898 0.50150 0.41402 0.27829 0.12142 0.16694 0.01361 0.02544 0.01919 0.06032 0.01924 0.01819 0.03300 0.02082 0.01706 0.27092 0.48979 0.03268 -0.04516 0.00766 0.00337 0.01362 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H C N N B C H H H H H C H -0.229636 0.233306 -0.098703 0.032914 -0.158455 -0.064092 -0.391169 0.162247 0.212940 0.195052 -0.004757 -0.055707 -0.061051 0.227113 -0.00000 alpha 21 22 23 24 25 26 27 28 29 30 O O O O O V V V V V -0.432198 -0.410389 -0.367775 -0.362806 -0.327730 0.010813 0.037167 0.054450 0.058780 0.062875 1.304650 0.860595 1.597956 1.893598 1.177102 0.874544 0.138466 0.113290 0.476870 0.133402 2.897367832355D+02 -2.7627 5.9039 0.1510 6.5200 -56.3048 -28.2138 -41.8269 10.4847 1.0932 0.1182 -14.1897 13.9014 0.2883 10.4847 1.0932 0.1182 -384.2152 -98.6060 -47.4988 -91.2315 -27.4681 -13.0680 -115.7598 -39.7894 -11.2215 4.7919 -2156.4132 -730.6142 -315.2370 -187.1595 -202.5589 -161.9368 18.9549 -201.7515 11.9146 -457.6168 -419.1740 -184.2037 27.4358 -50.6423 -57.5171 GINC-IRENE3321 ZOUBRITL 2021-03-15T00:00:00.000 0 H_HNBO 0 1 Version=ES64L-G16RevC.01 HF=-290.9528831 RMSD=7.766e-10 Dipole=-1.0869246,2.3227643,0.0594043 Quadrupole=-10.5496632,10.3353416,0.2143216,7.7951462,0.8127898,0.0878726 PG=C01 [X(C4H7B1N2)] 0 2.6823112281 1.6416793814 1.0825964705 0 2.8093506792 2.196357559 1.9998011891 0 3.1248986579 0.3800120938 0.7180732333 0 1.998324399 2.1479516593 0.0284233228 0 2.6920478681 0.1287609671 -0.586170375 0 3.9398731657 -0.5745718731 1.5740232027 0 1.3286769778 3.4348505707 -0.044375876 0 1.0066950908 3.6067537087 -1.0706145661 0 0.4554172097 3.4487269359 0.6094846101 0 2.0154615926 4.229976595 0.2465462432 0 4.2516467718 -0.2415512545 2.6819433644 0 4.2697176812 -1.6442057017 1.1577225664 0 2.0350084246 1.1884630744 -0.9524139195 0 1.5564741733 1.3470024041 -1.9089971159 Gaussian 16 GINC-IRENE3744 ZOUBRITL H_H ES64L-G16RevC.01 12-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymmpop=(regular,orbitals=20,chelpg) optcyc=300 scfcyc=300 86.86720000000001 0 1 AuxInfo=1/0/N:7,1,13,3,6,5,4/CRV:2.3,3.3,4.3,6.2/rA:14nC3HC3NN2BCHHHHHC3H/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;/rC:2.7364,1.6989,1.1128;2.9215,2.2889,1.9958;3.1268,.4144,.7628;2.0212,2.1524,.0805;2.6,.1814,-.4916;3.9667,-.5885,1.5453;1.329,3.4175,-.0805;1.3574,3.6926,-1.1329;.2928,3.3239,.2462;1.8365,4.1773,.5114;4.381,-.2876,2.6257;4.2053,-1.661,1.0826;1.9465,1.2101,-.8895;1.4446,1.2697,-1.8326; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=H_H.log nprocshared=64 mem=60GB chk=H_H.chk # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=5,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 H_H Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 6 6 7 7 7 13 2 3 4 5 6 7 13 13 11 12 8 9 10 14 1.078 1.3875 1.3352 1.3804 1.5243 1.451 1.3544 1.2821 1.1956 1.1921 1.0882 1.0905 1.0886 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 131.6826 122.6445 105.6725 106.1461 129.3989 124.4546 129.5969 110.305 120.0517 109.9487 119.288 120.1903 120.5217 108.3771 110.1952 109.0174 109.6444 109.7064 109.8759 107.9273 128.1969 123.8758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 13 13 13 1 1 7 7 3 3 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 5 6 5 6 7 13 7 13 13 13 11 12 11 12 8 9 10 8 9 10 5 14 5 14 4 14 -179.8795 -0.0974 -0.0927 179.6894 -2.5387 179.9853 177.6504 0.1744 -0.0238 -179.8196 0.0136 179.9568 179.7598 -0.2971 147.7864 -92.2367 28.4237 -34.9486 85.0283 -154.3113 -0.1944 179.8056 -177.9476 2.0524 0.1301 -179.8699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00708 0.00966 0.01516 0.02220 0.02616 0.03392 0.04219 0.05432 0.07436 0.07666 0.11508 0.14829 0.15655 0.15998 0.16129 0.16269 0.16814 0.19711 0.21342 0.25069 0.25274 0.25642 0.30165 0.30733 0.34919 0.34982 0.35276 0.36491 0.37989 0.39369 0.44706 0.47961 0.54437 0.60028 0.86162 -1.29313529e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.03974 2.61887 2.56016 2.63990 2.87093 2.74488 2.59382 2.45577 2.26420 2.25680 2.05832 2.06172 2.06018 2.04334 2.28334 2.12773 1.87211 1.88636 2.20826 2.18856 2.21785 1.85596 2.20910 1.84743 2.07821 2.11126 2.09371 1.90004 1.92862 1.92024 1.90292 1.89921 1.91243 1.96291 2.11514 2.20513 -3.14011 0.00052 -0.00091 3.13972 -0.02448 3.14144 3.11925 0.00198 -0.00059 -3.14124 0.00047 -3.14149 3.14095 -0.00101 2.99071 -1.20313 0.91094 -0.17996 1.90939 -2.25973 -0.00251 -3.14107 -3.11993 0.02469 0.00190 3.14028 0.00000 0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00003 -0.00000 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00002 -0.00000 0.00002 0.00000 -0.00001 -0.00003 0.00001 0.00003 0.00004 -0.00000 0.00002 -0.00002 -0.00035 -0.00035 -0.00028 -0.00033 -0.00032 -0.00025 0.00004 -0.00001 0.00002 -0.00003 -0.00003 0.00003 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00004 -0.00004 -0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00007 -0.00001 0.00002 0.00001 0.00002 -0.00005 0.00002 0.00003 -0.00004 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00008 0.00004 -0.00002 0.00002 -0.00000 -0.00003 -0.00006 -0.00001 0.00005 0.00008 0.00007 0.00001 0.00000 -0.00034 -0.00032 -0.00032 -0.00031 -0.00029 -0.00029 0.00006 0.00002 0.00003 -0.00001 -0.00003 0.00001 2.03975 2.61887 2.56016 2.63990 2.87093 2.74488 2.59383 2.45578 2.26420 2.25680 2.05832 2.06172 2.06017 2.04334 2.28334 2.12774 1.87211 1.88637 2.20824 2.18857 2.21787 1.85596 2.20908 1.84742 2.07821 2.11127 2.09371 1.90004 1.92864 1.92023 1.90293 1.89920 1.91242 1.96292 2.11513 2.20513 -3.14013 0.00045 -0.00087 3.13971 -0.02446 3.14144 3.11922 0.00192 -0.00059 -3.14119 0.00055 -3.14142 3.14096 -0.00101 2.99037 -1.20346 0.91061 -0.18026 1.90910 -2.26002 -0.00245 -3.14105 -3.11990 0.02468 0.00188 3.14029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000485 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.443963e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 6 6 7 7 7 13 2 3 4 5 6 7 13 13 11 12 8 9 10 14 1.0794 1.3858 1.3548 1.397 1.5192 1.4525 1.3726 1.2995 1.1982 1.1942 1.0892 1.091 1.0902 1.0813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 130.8258 121.91 107.264 108.0808 126.5237 125.3955 127.0733 106.3386 126.572 105.8497 119.0729 120.9664 119.9608 108.8645 110.5019 110.0216 109.0291 108.8166 109.574 112.4667 121.1884 126.3446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 13 13 13 1 1 7 7 3 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 5 6 5 6 7 13 7 13 13 13 11 12 11 12 8 9 10 8 9 10 5 14 5 14 4 -179.9153 0.03 -0.0524 179.893 -1.4026 179.9914 178.7196 0.1135 -0.0336 -179.9797 0.0272 -179.9942 179.9634 -0.058 171.3549 -68.9345 52.1929 -10.3107 109.3998 -129.4727 -0.1436 -179.9701 -178.7588 1.4148 0.1091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.86720000000001 AuxInfo=1/0/N:7,1,13,3,6,5,4/CRV:2.3,3.3,4.3,6.2/rA:14nC3HC3NN2BCHHHHHC3H/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;/rC:2.7364,1.699,1.1128;2.9216,2.289,1.9958;3.1268,.4144,.7628;2.0212,2.1524,.0805;2.6,.1814,-.4916;3.9667,-.5885,1.5453;1.329,3.4175,-.0805;1.3574,3.6926,-1.1329;.2928,3.3239,.2462;1.8365,4.1773,.5114;4.381,-.2876,2.6257;4.2052,-1.661,1.0826;1.9465,1.2101,-.8896;1.4446,1.2698,-1.8326; 0.000000 1.078027 0.000000 1.387454 2.253105 0.000000 1.335186 2.120784 2.169935 0.000000 2.212619 3.276060 1.380381 2.132391 0.000000 2.633124 3.094397 1.524321 3.666516 2.570965 0.000000 2.521511 2.849700 3.600275 1.451049 3.500959 5.064479 0.000000 3.304453 3.769056 4.179870 2.070083 3.779364 5.684141 1.088162 0.000000 3.059842 3.323035 4.094376 2.094569 3.967739 5.522006 1.090487 1.780759 0.000000 2.704429 2.635714 3.985977 2.078500 4.190019 5.321695 1.088638 1.779925 1.783680 0.000000 2.989984 3.027443 2.352883 4.242665 3.620725 1.195583 5.510514 6.253902 5.951334 5.557038 0.000000 3.667086 4.252514 2.360579 4.507318 2.906768 1.192123 5.951157 6.455945 6.391858 6.326383 2.073228 0.000000 2.207318 3.231097 2.180986 1.354416 1.282054 3.639371 2.430716 2.562969 2.914236 3.283124 4.530669 4.151436 0.000000 3.244773 4.228161 3.209056 2.184409 2.077938 4.607063 2.774202 2.523350 3.141268 3.755246 5.561002 4.970812 1.070000 0.000000 7.5659850 2.1423438 1.6875720 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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-2.60646 -0.00069 0.00648 -0.00172 -0.00017 0.00376 0.01546 -0.00021 -0.00004 -0.00159 0.00173 -0.00795 -0.01472 -0.00072 0.00034 0.00178 0.00731 0.00096 0.00072 -0.00097 -0.00537 -0.01044 -0.00112 0.00076 -0.00033 -0.00161 -0.00656 0.00056 0.00088 0.00072 -0.00186 -0.00444 0.00622 0.00141 0.02267 0.00001 -0.00011 -0.00821 0.00618 -0.00026 0.00557 -0.00700 0.00991 0.00230 0.03701 0.00001 -0.00017 -0.01358 0.00946 -0.00044 0.00910 0.02584 -0.01917 -0.03905 -0.02395 -0.12155 0.02227 -0.00767 0.01235 -0.06843 0.01101 -0.02450 0.02915 -0.01512 0.05273 -0.05751 0.01076 0.00674 0.00236 -0.03250 -0.00240 0.03578 -0.01212 0.01477 -0.00422 0.05157 -0.00967 -0.01196 0.02847 0.02770 0.01925 0.02876 -0.03007 -0.00675 -0.11126 -0.00025 0.00075 0.04626 -0.01185 0.00202 -0.03078 0.03572 -0.02830 -0.06219 -0.03958 -0.19773 0.03632 -0.01347 0.01187 -0.10968 0.02004 -0.03295 0.04351 -0.02406 0.08218 -0.09333 0.01705 0.01073 0.01221 -0.05112 -0.01239 0.05095 -0.01730 0.02334 -0.01229 0.08394 -0.01579 -0.02040 0.03654 0.04461 0.02888 -0.00756 -0.04504 -0.01105 -0.19676 0.00487 -0.00601 0.03293 -0.30777 -0.02644 -0.11801 0.03119 -0.02436 -0.06520 -0.01705 -0.18212 0.05341 -0.04318 0.10733 -0.21033 -0.03934 -0.04266 0.02570 -0.03366 0.00561 -0.08540 0.02209 0.05678 -0.09058 -0.11129 -0.00929 0.02867 -0.02782 0.02542 -0.04468 0.07896 -0.02445 -0.05009 0.14042 0.05377 -0.11791 0.03063 -0.10884 0.00126 -0.14155 -0.00283 -0.00544 0.22779 0.82334 -0.05099 -3.46096 0.01955 -0.01770 -0.01588 -0.00605 -0.01766 0.03638 -0.42483 2.18412 -0.66710 0.75657 -0.03562 -0.00601 -0.00289 -0.03639 -0.00980 0.03370 0.23568 -0.98718 0.04667 -0.73364 0.00669 -0.04846 0.00139 -0.05797 0.00561 -0.04927 -0.77177 4.15074 0.23633 0.90514 -0.00739 0.00289 -0.00386 -0.01213 0.00479 -0.00009 0.00057 0.00135 -0.00840 0.00607 -0.01139 0.00047 0.00759 -0.02230 -0.00553 0.00347 0.00058 0.00163 0.00739 0.00327 0.01355 0.00131 -0.00827 0.03068 -0.00262 -0.00751 0.00176 -0.00301 0.00516 -0.00407 -0.00718 0.00138 -0.02540 -0.01330 -0.00205 -0.01653 -0.00137 0.00184 0.00635 0.00598 0.00205 0.00242 0.02267 0.00278 -0.00209 0.01397 -0.00072 0.00028 0.00099 0.00420 -0.04291 0.01458 -0.00140 -0.02882 -0.00017 -0.00002 0.00655 -0.00248 -0.00058 0.00082 -0.06557 0.02156 -0.00163 -0.04980 -0.00034 0.00086 0.01411 -0.02542 -0.00152 -0.06568 -0.03228 -0.00267 -0.00475 -0.05801 0.00115 -0.00767 -0.18538 0.72932 -0.05102 0.31911 0.00004 -0.01395 -0.00348 -0.02045 -0.00222 -0.02860 -1.23802 5.28667 0.14930 3.11632 -0.00048 -0.00007 -0.00276 0.00001 -0.01030 0.00337 0.00321 -0.00360 -0.01223 -0.00452 -0.00012 0.00142 -0.00125 0.00306 -0.00482 0.00147 -0.00236 0.00317 -0.00595 0.00029 -0.00111 0.00146 0.00144 0.00295 0.00430 -0.00128 0.00531 -0.00587 0.00559 -0.01078 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10448 0.88460 0.18648 0.23257 0.21442 0.76525 0.45716 0.52282 0.48770 0.45687 0.27829 0.19959 0.17518 0.10883 0.02619 0.02201 0.02960 0.01568 0.01304 0.02470 0.01413 0.01007 0.26967 0.48360 0.03157 -0.04339 0.00571 0.00689 0.01265 1.10446 0.88477 0.19873 0.22711 0.20448 0.75334 0.49268 0.52484 0.49337 0.47467 0.33837 0.20662 0.15230 0.08275 -0.01508 -0.06204 -0.04034 0.02244 0.01661 0.01937 0.00901 0.01023 1.09530 0.89607 0.27749 0.25813 0.26262 0.85588 0.63112 0.59581 0.60135 0.60645 0.47787 0.34130 0.34477 -0.19926 -0.03048 -0.02820 -0.05904 0.00832 0.00714 0.01141 0.00649 0.00656 1.09568 0.89559 0.22385 0.28624 0.25089 0.89263 0.52069 0.62745 0.57594 0.79819 0.37590 0.37383 0.32131 -0.04896 -0.02532 0.00154 -0.04464 0.00966 0.00419 0.00813 0.00736 0.00828 1.13275 0.85409 0.08155 0.18698 0.19029 0.67181 0.17952 0.37472 0.38324 0.44537 0.06913 0.17093 0.17818 0.05751 -0.00132 0.02202 0.01288 0.01329 0.00729 0.01413 0.01094 0.00879 1.10433 0.88499 0.21936 0.18767 0.23165 0.73725 0.52636 0.46920 0.54627 0.48510 0.29502 0.17263 0.33997 0.14420 -0.00359 -0.00839 -0.00092 0.01188 0.00996 0.00581 0.01399 0.01843 0.27108 0.48104 0.04963 0.01375 0.00567 0.00391 0.01268 0.27140 0.47815 0.02621 -0.01045 0.01045 0.00326 0.00805 0.27130 0.47836 0.03705 -0.00367 0.00758 0.00865 0.00568 0.26263 0.56043 0.20685 -0.03875 0.00173 0.00283 0.00903 0.26251 0.56160 0.18303 0.03456 0.00177 0.00881 0.00343 1.10448 0.88470 0.20290 0.21200 0.21913 0.76524 0.48458 0.47898 0.50150 0.41402 0.27829 0.12142 0.16694 0.01361 0.02544 0.01919 0.06032 0.01924 0.01819 0.03300 0.02082 0.01706 0.27092 0.48979 0.03268 -0.04516 0.00766 0.00337 0.01362 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H C N N B C H H H H H C H -0.229636 0.233306 -0.098703 0.032914 -0.158455 -0.064093 -0.391169 0.162247 0.212940 0.195052 -0.004757 -0.055707 -0.061051 0.227113 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 21 22 23 24 25 26 27 28 29 30 O O O O O V V V V V -0.432198 -0.410389 -0.367775 -0.362806 -0.327730 0.010813 0.037167 0.054450 0.058780 0.062875 1.304650 0.860595 1.597956 1.893598 1.177102 0.874544 0.138466 0.113290 0.476870 0.133402 2.897367830855D+02 -2.7627 5.9039 0.1510 6.5200 -56.3048 -28.2138 -41.8269 10.4847 1.0932 0.1182 -14.1897 13.9014 0.2883 10.4847 1.0932 0.1182 -384.2152 -98.6060 -47.4988 -91.2315 -27.4681 -13.0680 -115.7598 -39.7894 -11.2215 4.7919 -2156.4132 -730.6142 -315.2370 -187.1595 -202.5590 -161.9368 18.9549 -201.7515 11.9146 -457.6168 -419.1740 -184.2037 27.4358 -50.6423 -57.5171 0 -290.9528831 5.53E-9 5.371E-6 -10.5496634,10.3353417,0.2143218,7.7951461,0.8127892,0.0878728 C01 [X(C4H7B1N2)] -1.0869246 2.3227643 0.0594043 0.000003865 0.000009685 -0.000004068 -0.000005898 0.000000498 0.000003286 -0.000003148 -0.000008662 -0.000002795 -0.000004409 -0.000001792 0.000015742 0.000006679 -0.000012377 0.000003214 -0.000000219 0.000005753 0.000001437 -0.000002090 0.000002302 -0.000008705 0.000002873 -0.000003065 -0.000001928 -0.000001489 -0.000001393 -0.000002999 -0.000003967 -0.000001752 0.000001578 -0.000004400 0.000001334 0.000004884 0.000002002 0.000001616 0.000003858 0.000005852 0.000007493 -0.000010332 0.000004349 0.000000360 -0.000003173 86.86720000000001 AuxInfo=1/0/N:7,1,13,3,6,5,4/CRV:2.3,3.3,4.3,6.2/rA:14nC3HC3NN2BCHHHHHC3H/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;/rC:2.6823,1.6417,1.0826;2.8094,2.1964,1.9998;3.1249,.38,.7181;1.9983,2.148,.0284;2.692,.1288,-.5862;3.9399,-.5746,1.574;1.3287,3.4349,-.0444;1.0067,3.6068,-1.0706;.4554,3.4487,.6095;2.0155,4.23,.2465;4.2516,-.2416,2.6819;4.2697,-1.6442,1.1577;2.035,1.1885,-.9524;1.5565,1.347,-1.909; Gaussian 16 GINC-IRENE3744 ZOUBRITL H_H ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.86720000000001 AuxInfo=1/0/N:7,1,13,3,6,5,4/CRV:2.3,3.3,4.3,6.2/rA:14nC3HC3NN2BCHHHHHC3H/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;/rC:2.6823,1.6417,1.0826;2.8094,2.1964,1.9998;3.1249,.38,.7181;1.9983,2.148,.0284;2.692,.1288,-.5862;3.9399,-.5746,1.574;1.3287,3.4349,-.0444;1.0067,3.6068,-1.0706;.4554,3.4487,.6095;2.0155,4.23,.2465;4.2516,-.2416,2.6819;4.2697,-1.6442,1.1577;2.035,1.1885,-.9524;1.5565,1.347,-1.909; H_H Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 6 6 7 7 7 13 2 3 4 5 6 7 13 13 11 12 8 9 10 14 1.0794 1.3858 1.3548 1.397 1.5192 1.4525 1.3726 1.2995 1.1982 1.1942 1.0892 1.091 1.0902 1.0813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 130.8258 121.91 107.264 108.0808 126.5237 125.3955 127.0733 106.3386 126.572 105.8497 119.0729 120.9664 119.9608 108.8645 110.5019 110.0216 109.0291 108.8166 109.574 112.4667 121.1884 126.3446 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 13 13 13 1 1 7 7 3 3 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 5 6 5 6 7 13 7 13 13 13 11 12 11 12 8 9 10 8 9 10 5 14 5 14 4 14 -179.9153 0.03 -0.0524 179.893 -1.4026 179.9914 178.7196 0.1135 -0.0336 -179.9797 0.0272 -179.9942 179.9634 -0.058 171.3549 -68.9345 52.1929 -10.3107 109.3998 -129.4727 -0.1436 -179.9701 -178.7588 1.4148 0.1091 179.9248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00697 0.00752 0.01150 0.01602 0.02383 0.04929 0.05255 0.05735 0.06089 0.06120 0.07889 0.08587 0.10299 0.11760 0.12924 0.13375 0.15001 0.17896 0.18896 0.22595 0.23562 0.24097 0.24677 0.29862 0.34073 0.34375 0.34823 0.35363 0.36946 0.37528 0.38344 0.41015 0.44378 0.47071 0.60064 Angle between quadratic step and forces= 80.89 degrees. 1 2 0.00019333 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.03974 2.61887 2.56016 2.63990 2.87093 2.74488 2.59382 2.45577 2.26420 2.25680 2.05832 2.06172 2.06018 2.04334 2.28334 2.12773 1.87211 1.88636 2.20826 2.18856 2.21785 1.85596 2.20910 1.84743 2.07821 2.11126 2.09371 1.90004 1.92862 1.92024 1.90292 1.89921 1.91243 1.96291 2.11514 2.20513 -3.14011 0.00052 -0.00091 3.13972 -0.02448 3.14144 3.11925 0.00198 -0.00059 -3.14124 0.00047 -3.14149 3.14095 -0.00101 2.99071 -1.20313 0.91094 -0.17996 1.90939 -2.25973 -0.00251 -3.14107 -3.11993 0.02469 0.00190 3.14028 0.00000 0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00005 0.00004 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00004 -0.00015 0.00004 -0.00007 0.00008 0.00001 0.00001 -0.00006 -0.00000 0.00011 0.00014 0.00013 0.00001 0.00000 -0.00052 -0.00049 -0.00053 -0.00043 -0.00041 -0.00044 0.00007 0.00002 -0.00001 -0.00005 -0.00004 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00005 0.00004 0.00003 0.00000 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00000 -0.00000 0.00001 -0.00004 -0.00015 0.00004 -0.00007 0.00008 0.00001 0.00001 -0.00006 -0.00000 0.00011 0.00014 0.00013 0.00001 0.00000 -0.00052 -0.00049 -0.00053 -0.00043 -0.00041 -0.00044 0.00007 0.00002 -0.00001 -0.00005 -0.00004 0.00001 2.03975 2.61888 2.56015 2.63989 2.87092 2.74488 2.59384 2.45579 2.26420 2.25680 2.05831 2.06172 2.06017 2.04334 2.28334 2.12774 1.87211 1.88638 2.20820 2.18861 2.21788 1.85596 2.20907 1.84742 2.07820 2.11129 2.09370 1.90004 1.92863 1.92022 1.90294 1.89922 1.91240 1.96291 2.11513 2.20513 -3.14016 0.00037 -0.00087 3.13965 -0.02440 3.14145 3.11925 0.00192 -0.00059 -3.14113 0.00061 -3.14136 3.14096 -0.00101 2.99019 -1.20362 0.91041 -0.18039 1.90898 -2.26017 -0.00244 -3.14105 -3.11993 0.02464 0.00186 3.14029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000784 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.003632e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 1 1 3 3 4 4 5 6 6 7 7 7 13 2 3 4 5 6 7 13 13 11 12 8 9 10 14 1.0794 1.3858 1.3548 1.397 1.5192 1.4525 1.3726 1.2995 1.1982 1.1942 1.0892 1.091 1.0902 1.0813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 130.8258 121.91 107.264 108.0808 126.5237 125.3955 127.0733 106.3386 126.572 105.8497 119.0729 120.9664 119.9608 108.8645 110.5019 110.0216 109.0291 108.8166 109.574 112.4667 121.1884 126.3446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 13 13 13 1 1 7 7 3 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 5 6 5 6 7 13 7 13 13 13 11 12 11 12 8 9 10 8 9 10 5 14 5 14 4 -179.9153 0.03 -0.0524 179.893 -1.4026 179.9914 178.7196 0.1135 -0.0336 -179.9797 0.0272 -179.9942 179.9634 -0.058 171.3549 -68.9345 52.1929 -10.3107 109.3998 -129.4727 -0.1436 -179.9701 -178.7588 1.4148 0.1091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.079385 0.000000 1.385845 2.245330 0.000000 1.354781 2.132238 2.206898 0.000000 2.252510 3.312999 1.396975 2.221736 0.000000 2.595136 3.022816 1.519231 3.683833 2.591945 0.000000 2.513534 2.811569 3.624883 1.452528 3.616981 5.051042 0.000000 3.362369 3.829652 4.254181 2.078297 3.895065 5.751619 1.089215 0.000000 2.906598 3.007060 4.068775 2.100050 4.177832 5.409131 1.091013 1.775278 0.000000 2.800527 2.799959 4.034280 2.093490 4.239240 5.343149 1.090199 1.772267 1.782081 0.000000 2.926992 2.913578 2.347911 4.222364 3.640061 1.198162 5.430700 6.278603 5.685472 5.561137 0.000000 3.650006 4.194245 2.366719 4.562346 2.945100 1.194245 5.990958 6.571558 6.386503 6.357510 2.071477 0.000000 2.183042 3.214192 2.152204 1.372591 1.299540 3.622111 2.523825 2.630500 3.169137 3.269357 4.490766 4.179786 0.000000 3.209981 4.191635 3.208820 2.142510 2.126855 4.637291 2.808525 2.472169 3.460104 3.628853 5.555555 5.070876 1.081287 0.000000 7.2107231 2.1337963 1.6639448 1 -290.952883107 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111 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=499273726. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 9.89D-15 2.22D-09 XBig12= 3.59D+01 2.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.89D-15 2.22D-09 XBig12= 4.79D+00 3.02D-01. 42 vectors produced by pass 2 Test12= 9.89D-15 2.22D-09 XBig12= 1.02D-01 4.71D-02. 42 vectors produced by pass 3 Test12= 9.89D-15 2.22D-09 XBig12= 1.14D-03 6.57D-03. 42 vectors produced by pass 4 Test12= 9.89D-15 2.22D-09 XBig12= 1.10D-05 5.90D-04. 42 vectors produced by pass 5 Test12= 9.89D-15 2.22D-09 XBig12= 7.95D-08 3.58D-05. 40 vectors produced by pass 6 Test12= 9.89D-15 2.22D-09 XBig12= 4.91D-10 2.71D-06. 11 vectors produced by pass 7 Test12= 9.89D-15 2.22D-09 XBig12= 2.96D-12 2.36D-07. 3 vectors produced by pass 8 Test12= 9.89D-15 2.22D-09 XBig12= 1.74D-14 1.73D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 306 with 45 vectors. Isotropic polarizability for W= 0.000000 85.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 21 22 23 24 25 26 27 28 29 30 O O O O O V V V V V -0.432198 -0.410389 -0.367775 -0.362806 -0.327730 0.010813 0.037167 0.054450 0.058780 0.062875 1.304650 0.860595 1.597956 1.893598 1.177102 0.874544 0.138466 0.113290 0.476870 0.133402 2.897367832526D+02 PT9245.200S 2021-03-12T13:01:14.000 -10.28554 -6.83790 -1.13971 -0.99931 -0.86639 -0.82310 -0.70857 -0.67986 -0.63947 -0.57878 -0.56801 -0.53599 -0.52797 -0.50687 -0.49827 -0.43220 -0.41039 -0.36777 -0.36281 -0.32773 0.01081 0.03717 0.05445 0.05878 0.06288 0.07708 0.08116 0.09149 0.09370 0.09497 0.10207 0.11388 0.12671 0.12870 0.14196 0.15479 0.16039 0.16202 0.16824 0.17199 0.17977 0.18248 0.18498 0.19009 0.21207 0.21501 0.21563 0.22135 0.23298 0.24084 0.25138 0.26111 0.26395 0.27005 0.29652 0.29794 0.30295 0.30525 0.32364 0.32984 0.33798 0.34623 0.35205 0.35668 0.36557 0.38847 0.39747 0.41084 0.47376 0.49754 0.50733 0.51490 0.52575 0.53537 0.55223 0.58752 0.59765 0.63218 0.63659 0.65743 0.66223 0.69095 0.69549 0.70546 0.71749 0.72216 0.73965 0.75148 0.77321 0.81735 0.82709 0.83210 0.86362 0.87080 0.89393 0.91865 0.94673 0.95176 0.99437 0.99674 0.99805 1.01427 1.05050 1.07509 1.09328 1.10410 1.15693 1.20888 1.23974 1.24055 1.24582 1.29898 1.35284 1.36296 1.42806 1.46038 1.47372 1.50458 1.52473 1.60242 1.63265 1.63576 1.64688 1.69064 1.71389 1.72022 1.74776 1.76233 1.77424 1.78656 1.81343 1.82321 1.89384 1.90386 1.92212 1.98331 2.00470 2.02739 2.09927 2.10827 2.12980 2.15209 2.18811 2.20118 2.23546 2.24175 2.31241 2.32258 2.36854 2.48217 2.50582 2.53778 2.54997 2.57527 2.59013 2.60415 2.65432 2.67688 2.68994 2.71461 2.73099 2.76762 2.81442 2.83309 2.87724 2.89381 2.92147 2.92933 2.97238 2.99390 3.04337 3.06135 3.08244 3.12851 3.22083 3.25041 3.47825 3.63969 3.69263 3.73568 3.81800 3.85709 3.88719 3.97831 4.03024 4.04724 4.18176 4.60147 4.88359 5.08283 5.36835 14.77761 23.91520 24.04744 24.07605 24.22619 35.62864 35.82313 21 22 23 24 25 26 27 28 29 30 O|O|O|O|O|V|V|V|V|V -0.43220 -0.41039 -0.36777 -0.36281 -0.32773 0.01081 0.03717 0.05445 0.05878 0.06288 0.01245 0.00671 -0.00104 -0.01766 -0.00006 0.00009 -0.00877 -0.00543 -0.00037 0.00792 0.02009 0.01049 -0.00170 -0.02861 -0.00009 0.00016 -0.01462 -0.00840 -0.00062 0.01319 -0.02224 -0.01550 0.06374 0.02387 0.11879 -0.10711 -0.00019 0.00686 -0.04026 -0.00279 0.04319 0.02658 0.02429 -0.07561 0.05641 -0.05105 0.01073 0.01135 -0.01790 -0.00192 -0.00331 -0.00689 -0.02643 -0.01507 -0.05073 0.04617 0.01135 0.02573 0.01921 -0.01160 -0.05460 -0.02818 0.00537 0.08756 0.00040 -0.00098 0.05491 0.01375 0.00330 -0.04668 -0.03061 -0.02242 0.10352 0.03217 0.19149 -0.16999 0.00176 0.01510 -0.05855 -0.00005 0.05812 0.03576 0.04059 -0.10884 0.09062 -0.08045 0.00834 0.00822 -0.02611 -0.00615 -0.00599 -0.01303 -0.04322 -0.02430 -0.08154 0.07280 0.01472 0.03790 0.02529 -0.00993 -0.07807 -0.05978 0.01086 0.17854 -0.00403 0.01343 0.02857 0.19542 -0.03832 -0.29555 -0.01529 -0.01305 0.08171 0.03994 0.19121 -0.26727 0.00876 -0.06023 -0.14046 0.00309 0.03425 0.03432 0.02777 -0.12186 0.09114 -0.12773 0.04802 0.17777 -0.06026 0.12357 0.00409 0.00794 -0.03397 -0.02591 -0.07967 0.10898 0.06754 0.05561 0.11787 0.13631 -0.09915 0.44499 -0.04530 0.03042 0.01488 0.06419 -1.15504 -2.01038 -4.50967 -2.43965 -0.01746 0.02842 0.01616 0.02386 0.04830 -0.12519 0.08144 -0.26134 -0.75676 0.38512 0.05418 -0.09594 0.02758 -0.02216 0.00756 -0.10560 1.05499 2.95206 1.56083 -1.14104 0.02046 -0.04114 -0.00050 0.03383 -0.02292 0.04990 1.29421 2.52818 1.00167 -0.50260 -0.00225 0.00234 0.00884 -0.00029 0.00078 0.00015 -0.00039 0.00013 0.00648 0.00324 0.00757 0.00225 -0.00740 0.00008 -0.00348 -0.00111 0.00069 0.00166 -0.00984 -0.00093 -0.01951 -0.00074 -0.01188 -0.00186 0.00537 0.00143 -0.00127 -0.00100 -0.00447 0.00370 0.00570 0.00057 -0.01836 0.00392 0.01254 0.00371 -0.00037 -0.00037 -0.00147 0.00200 -0.00538 -0.00020 0.00876 0.00183 -0.01072 -0.00340 -0.00132 -0.00177 -0.00381 0.00444 -0.00872 -0.00113 -0.00138 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-0.00767 -0.18538 0.72932 -0.05102 0.31911 0.00004 -0.01395 -0.00348 -0.02045 -0.00222 -0.02860 -1.23802 5.28667 0.14930 3.11632 -0.00048 -0.00007 -0.00276 0.00001 -0.01030 0.00337 0.00321 -0.00360 -0.01223 -0.00452 -0.00012 0.00142 -0.00125 0.00306 -0.00482 0.00147 -0.00236 0.00317 -0.00595 0.00029 -0.00111 0.00146 0.00144 0.00295 0.00430 -0.00128 0.00531 -0.00587 0.00559 -0.01078 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10448 0.88460 0.18648 0.23257 0.21442 0.76525 0.45716 0.52282 0.48770 0.45687 0.27829 0.19959 0.17518 0.10883 0.02619 0.02201 0.02960 0.01568 0.01304 0.02470 0.01413 0.01007 0.26967 0.48360 0.03157 -0.04339 0.00571 0.00689 0.01265 1.10446 0.88477 0.19873 0.22711 0.20448 0.75334 0.49268 0.52484 0.49337 0.47467 0.33837 0.20662 0.15230 0.08275 -0.01508 -0.06204 -0.04034 0.02244 0.01661 0.01937 0.00901 0.01023 1.09530 0.89607 0.27749 0.25813 0.26262 0.85588 0.63112 0.59581 0.60135 0.60645 0.47787 0.34130 0.34477 -0.19926 -0.03048 -0.02820 -0.05904 0.00832 0.00714 0.01141 0.00649 0.00656 1.09568 0.89559 0.22385 0.28624 0.25089 0.89263 0.52069 0.62745 0.57594 0.79819 0.37590 0.37383 0.32131 -0.04896 -0.02532 0.00154 -0.04464 0.00966 0.00419 0.00813 0.00736 0.00828 1.13275 0.85409 0.08155 0.18698 0.19029 0.67181 0.17952 0.37472 0.38324 0.44537 0.06913 0.17093 0.17818 0.05751 -0.00132 0.02202 0.01288 0.01329 0.00729 0.01413 0.01094 0.00879 1.10433 0.88499 0.21936 0.18767 0.23165 0.73725 0.52636 0.46920 0.54627 0.48510 0.29502 0.17263 0.33997 0.14420 -0.00359 -0.00839 -0.00092 0.01188 0.00996 0.00581 0.01399 0.01843 0.27108 0.48104 0.04963 0.01375 0.00567 0.00391 0.01268 0.27140 0.47815 0.02621 -0.01045 0.01045 0.00326 0.00805 0.27130 0.47836 0.03705 -0.00367 0.00758 0.00865 0.00568 0.26263 0.56043 0.20685 -0.03875 0.00173 0.00283 0.00903 0.26251 0.56160 0.18303 0.03456 0.00177 0.00881 0.00343 1.10448 0.88470 0.20290 0.21200 0.21913 0.76524 0.48458 0.47898 0.50150 0.41402 0.27829 0.12142 0.16694 0.01361 0.02544 0.01919 0.06032 0.01924 0.01819 0.03300 0.02082 0.01706 0.27092 0.48979 0.03268 -0.04516 0.00766 0.00337 0.01362 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H C N N B C H H H H H C H -0.229636 0.233306 -0.098703 0.032914 -0.158455 -0.064092 -0.391169 0.162247 0.212940 0.195052 -0.004757 -0.055707 -0.061051 0.227113 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 13 C C N N B C C 0.003670 -0.098703 0.032914 -0.158455 -0.124557 0.179070 0.166062 0.00000 71.476 -24.889 99.430 16.654 -5.184 85.880 67.148 -16.999 89.102 11.652 -0.316 81.163 -11.8277 -0.0002 0.0006 0.0007 8.1794 23.4476 72.2035 152.9996 245.0818 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 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 71.4868 152.9865 245.0772 270.3317 363.3454 388.7240 618.4174 639.3335 701.6217 738.4743 837.3054 843.7287 873.2260 1001.6307 1003.5839 1070.2623 1092.6746 1152.6449 1170.0453 1229.4723 1264.9341 1338.9052 1384.7198 1455.9035 1470.7394 1492.4718 1508.1178 1546.6241 1595.6279 2559.4752 2640.1443 3068.3285 3148.7353 3168.5035 3247.4324 3271.3826 1.0977 2.5962 2.3920 3.9197 1.0803 2.6045 4.2441 2.6711 4.3106 4.3373 1.4387 1.4794 1.4217 1.4395 4.2063 3.2054 1.6346 1.3230 1.3470 1.4522 1.4715 4.5131 4.2103 3.0144 1.6291 1.0381 1.3464 2.8502 4.1669 1.0585 1.1254 1.0334 1.1061 1.1048 1.0979 1.0999 0.0033 0.0358 0.0846 0.1688 0.0840 0.2319 0.9563 0.6433 1.2502 1.3936 0.5943 0.6205 0.6387 0.8509 2.4961 2.1633 1.1498 1.0356 1.0865 1.2933 1.3872 4.7668 4.7565 3.7646 2.0763 1.3625 1.8042 4.0170 6.2507 4.0855 4.6219 5.7323 6.4610 6.5352 6.8220 6.9352 0.1172 1.1341 0.2107 0.2780 0.5808 0.6159 4.5716 22.1498 3.7371 30.8625 5.1786 27.1986 38.9607 45.5200 11.6869 15.3255 9.6419 3.2632 31.1998 71.5727 45.2712 24.4219 66.8863 7.1156 14.1524 14.6778 59.3583 15.3036 188.7723 233.7872 174.8080 43.6059 11.5427 7.7899 1.7492 0.1980 0.04 0.02 -0.02 0.08 0.04 -0.03 0.00 0.00 -0.00 0.03 0.02 -0.01 -0.03 -0.02 0.01 -0.00 -0.00 0.00 -0.03 -0.01 0.01 0.46 0.25 -0.10 -0.34 -0.24 -0.40 -0.21 -0.05 0.55 0.04 0.02 -0.02 -0.05 -0.02 0.02 -0.02 -0.01 0.01 -0.03 -0.02 0.01 -0.17 -0.08 0.07 -0.21 -0.10 0.09 -0.11 -0.05 0.04 -0.08 -0.04 0.04 -0.02 -0.01 0.01 0.18 0.09 -0.07 0.15 0.08 -0.06 0.41 0.17 -0.13 0.01 0.22 -0.25 0.24 -0.06 0.11 0.13 0.07 -0.06 0.51 0.24 -0.20 -0.01 -0.00 0.00 0.07 0.03 -0.03 0.00 -0.07 -0.08 0.03 -0.10 -0.06 -0.02 -0.06 -0.09 0.00 -0.03 -0.04 -0.03 -0.04 -0.10 -0.02 0.17 0.15 0.06 0.01 0.16 -0.01 0.18 0.22 0.11 -0.04 0.24 0.13 -0.08 0.24 -0.22 0.52 0.11 0.18 0.10 0.50 -0.02 -0.01 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0.19 0.10 -0.09 0.02 0.01 -0.01 0.03 -0.01 0.01 0.02 0.02 -0.01 -0.05 0.02 0.01 0.04 -0.15 0.02 -0.09 0.12 0.00 0.08 0.02 -0.02 -0.18 -0.11 0.10 -0.13 -0.06 0.05 -0.45 -0.22 0.19 0.05 0.03 -0.02 0.43 0.21 -0.18 -0.29 -0.14 0.12 0.06 0.03 -0.03 0.28 0.14 -0.12 -0.02 -0.02 0.01 0.01 -0.00 -0.01 -0.01 0.01 0.00 0.02 -0.04 0.01 -0.02 0.01 -0.00 0.29 0.13 -0.12 0.06 0.02 -0.02 -0.17 -0.07 0.07 -0.50 -0.23 0.21 0.04 -0.06 0.03 0.21 -0.31 0.15 -0.02 -0.04 -0.08 0.01 0.07 0.07 0.12 -0.22 0.01 -0.14 0.15 -0.17 -0.13 0.26 0.00 -0.10 0.17 -0.02 -0.14 0.25 -0.02 -0.14 0.28 -0.02 -0.21 0.28 -0.20 -0.15 0.15 -0.17 0.12 -0.17 0.11 0.12 -0.25 0.11 -0.12 -0.06 0.05 0.67 0.31 -0.28 0.04 0.02 -0.02 0.00 0.00 -0.00 -0.03 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 -0.02 0.00 -0.02 0.02 0.00 -0.03 -0.05 0.03 -0.07 -0.01 -0.00 0.10 0.05 -0.04 -0.49 -0.23 0.20 -0.02 0.05 0.02 -0.05 0.16 -0.03 0.00 0.00 0.00 -0.01 -0.00 -0.02 0.02 0.04 0.08 -0.01 -0.11 -0.14 0.00 -0.01 -0.00 -0.01 0.03 0.01 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