Gaussian 09 11-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) 180.8742 0 1 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,17,15,16,18,19/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,4.4,6.2,10.1,11.1,12.1,13.1/rA:19nCC3HC3NN2NB4HHHHHNO1O1NO1O1/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s8;s17;s17;/rC:1.4638,.3756,.1151;-.6525,-.6413,1.0452;-.61,-.1245,1.9879;-1.5548,-1.5593,.5602;.2816,-.479,.0784;.0407,-1.2139,-.9741;-1.0566,-1.8497,-.6649;-2.8759,-2.1735,1.2295;-1.4888,-2.5185,-1.3008;2.1385,.0165,.8905;1.9439,.3186,-.8581;1.1546,1.3979,.324;-3.64,-1.3324,1.5978;-2.4093,-3.009,2.5;-2.606,-4.2069,2.5818;-1.829,-2.3661,3.3673;-3.6585,-3.1522,.2466;-3.1482,-3.488,-.8293;-4.7597,-3.5294,.579; g09 Output=MeQHBN2O4-H2_NBO.log NProcShared=4 Mem=14GB Chk=MeQHBN2O4-H2_NBO_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 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0.55891 0.52226 0.62056 0.82118 0.24354 0.26233 0.26198 -0.30693 0.08369 0.04019 0.06209 0.01341 0.01162 0.01352 0.01323 0.00863 1.09535 0.89586 0.25268 0.27118 0.27203 0.87037 0.58711 0.62240 0.62018 0.61365 0.30692 0.42015 0.34798 -0.11752 0.13028 0.07792 0.02908 0.00947 0.01007 0.00969 0.00844 0.00933 1.13199 0.85479 0.17650 0.16729 0.14433 0.63318 0.41215 0.39387 0.34466 0.04524 0.09181 0.10893 0.04606 0.01250 0.01821 0.03087 0.00285 0.01670 0.03063 0.03908 0.01676 0.02927 0.25219 0.36545 -0.09188 -0.01659 0.01238 0.01768 0.01238 0.26941 0.46919 0.01267 -0.01014 0.00768 0.00497 0.00951 0.26883 0.46764 0.01067 0.00100 0.00567 0.00421 0.01236 0.26963 0.47111 0.02166 -0.00863 0.00381 0.01295 0.00543 0.26330 0.51979 0.14924 -0.05550 0.00493 0.00534 0.00212 1.09581 0.89573 0.22416 0.25517 0.26482 0.92178 0.53209 0.58899 0.60750 0.55527 0.33858 0.16593 0.30583 0.23291 0.03189 0.10470 0.17888 0.02355 0.01108 0.03867 0.02578 0.03010 1.08467 0.90857 0.31000 0.26232 0.37701 1.02993 0.65402 0.57783 0.77356 0.90777 0.50296 0.23134 0.57981 -0.19928 -0.00114 -0.01603 -0.01498 0.00266 0.00022 0.00412 0.00732 0.00559 1.08466 0.90858 0.28901 0.35280 0.30848 1.02678 0.61845 0.73411 0.65451 0.90914 0.44310 0.50239 0.40294 -0.18983 -0.00903 -0.00585 0.00455 0.00394 0.00463 0.00534 0.00218 0.00298 1.09582 0.89569 0.25301 0.23817 0.25195 0.92109 0.58272 0.55906 0.58662 0.57718 0.20763 0.34615 0.24583 0.24047 0.13490 0.06500 0.10335 0.02868 0.03585 0.01904 0.01984 0.02313 1.08464 0.90860 0.35370 0.32449 0.27395 1.02200 0.73153 0.67841 0.59797 0.91020 0.55268 0.53527 0.31901 -0.18469 -0.01245 -0.00265 -0.01517 0.00649 0.00500 0.00423 0.00082 0.00140 1.08467 0.90854 0.26808 0.31615 0.36469 1.03145 0.58617 0.66589 0.75338 0.91408 0.26399 0.48081 0.54074 -0.24160 -0.01100 0.00035 -0.00844 0.00242 0.00478 0.00119 0.00648 0.00548 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 N B H H H H H N O O N O O -0.389664 -0.459864 0.293459 -0.025934 0.250831 0.108143 -0.342612 0.252321 0.448392 0.236721 0.229614 0.224048 0.110776 -0.429198 0.011737 -0.053855 -0.431171 -0.095444 0.061698 0.00000 alpha 44 45 46 47 48 49 50 51 52 53 O O O O O V V V V V -0.395375 -0.391497 -0.382959 -0.371275 -0.368607 -0.009346 -0.002046 0.005384 0.028974 0.048132 2.386130 2.357063 2.565313 2.483247 2.259026 2.110641 2.386669 2.389169 0.168843 1.403536 7.149962621686D+02 9.5345 9.4119 -3.9962 13.9807 -102.7886 -110.6858 -91.8298 -31.4172 11.6392 18.2066 -1.0206 -8.9177 9.9382 -31.4172 11.6392 18.2066 534.5121 616.3378 -234.6560 265.0637 286.2483 -79.0201 165.4017 215.7075 -120.7471 -37.4843 -3371.9290 -3429.3434 -1337.7891 -1811.8029 485.5732 -1805.9258 721.1425 538.8354 682.1588 -1451.7641 -712.3226 -866.7172 234.0129 276.6749 -544.6913 GINC-INSTRUMENT5 MEDEA 2021-05-11T00:00:00.000 0 MeQHBN2O4-H2 NBO NBO 0 1 Version=AM64L-G09RevD.01 HF=-717.2506193 RMSD=3.060e-09 Dipole=3.7511717,3.7029073,-1.5722146 Quadrupole=-0.7587564,-6.6300725,7.3888289,-23.3579073,8.6534686,13.5361922 PG=C01 [X(C3H6B1N5O4)] 0 1.463745 0.375561 0.115088 0 -0.652512 -0.641283 1.045178 0 -0.610043 -0.124452 1.987917 0 -1.554784 -1.559313 0.560206 0 0.281601 -0.478977 0.078371 0 0.040688 -1.213868 -0.974071 0 -1.056575 -1.849701 -0.664859 0 -2.875856 -2.173529 1.22954 0 -1.488801 -2.51849 -1.300844 0 2.138489 0.016533 0.890489 0 1.943872 0.318556 -0.858136 0 1.154602 1.397943 0.323967 0 -3.639973 -1.332399 1.597808 0 -2.409326 -3.009036 2.500021 0 -2.605981 -4.206908 2.581763 0 -1.829003 -2.366102 3.367331 0 -3.658497 -3.152206 0.246606 0 -3.148156 -3.487952 -0.829328 0 -4.759701 -3.52936 0.579024 Gaussian 09 GINC-INSTRUMENT5 MEDEA MeQHBN2O4-H2 NBO ESP AM64L-G09RevD.01 11-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=4,ModRedundant) Pop=(Regular,Orbitals=20,CHelpG) 180.8742 0 1 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,17,15,16,18,19/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,4.4,6.2,10.1,11.1,12.1,13.1/rA:19nCC3HC3NN2NB4HHHHHNO1O1NO1O1/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s8;s17;s17;/rC:1.4638,.3756,.1151;-.6525,-.6413,1.0452;-.61,-.1245,1.9879;-1.5548,-1.5593,.5602;.2816,-.479,.0784;.0407,-1.2139,-.9741;-1.0566,-1.8497,-.6649;-2.8759,-2.1735,1.2295;-1.4888,-2.5185,-1.3008;2.1385,.0165,.8905;1.9439,.3186,-.8581;1.1546,1.3979,.324;-3.64,-1.3324,1.5978;-2.4093,-3.009,2.5;-2.606,-4.2069,2.5818;-1.829,-2.3661,3.3673;-3.6585,-3.1522,.2466;-3.1482,-3.488,-.8293;-4.7597,-3.5294,.579; NProcShared=4 Mem=14GB Chk=MeQHBN2O4-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 MeQHBN2O4-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 7 8 8 8 14 14 17 17 5 10 11 12 3 4 5 7 8 6 7 9 13 14 17 15 16 18 19 1.4591 1.0888 1.0867 1.0883 1.076 1.3755 1.3541 1.354 1.6033 1.306 1.3053 1.0191 1.1946 1.5905 1.5926 1.2167 1.2257 1.2373 1.2105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 15 8 8 18 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 17 17 17 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 17 14 17 17 15 16 16 18 19 19 109.08 107.7396 108.9571 110.2857 110.4336 110.2832 130.9497 122.7365 106.3056 102.7546 130.4647 126.7803 127.6701 119.9511 112.374 103.7838 114.7816 123.3205 121.8942 112.707 107.0391 112.4994 108.1344 107.9759 108.32 121.5633 115.375 123.054 120.0502 117.9697 121.9701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D39 D40 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 13 13 17 17 4 4 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 17 17 17 17 17 17 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 17 13 14 17 7 7 4 9 15 16 15 16 15 16 18 19 18 19 18 19 64.6515 -114.4912 -175.6246 5.2326 -55.9732 124.8841 -179.0755 0.6883 -0.1183 179.6454 0.0579 179.2546 -179.0058 0.191 0.0166 179.3301 -179.759 -0.4455 54.2985 -64.461 176.6718 -125.9892 115.2513 -3.6159 179.0915 -0.1747 0.0951 -179.2293 -118.2055 60.8156 120.1115 -60.8674 3.334 -177.6449 8.6598 -170.2095 133.6651 -45.2042 -109.4552 71.6755 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00026 0.00075 0.00315 0.00684 0.01341 0.01658 0.02360 0.02800 0.03153 0.05104 0.05304 0.05537 0.05648 0.06409 0.06947 0.07772 0.07857 0.12706 0.15932 0.16009 0.16069 0.17097 0.17350 0.19046 0.20746 0.23498 0.23866 0.24332 0.24543 0.24959 0.25062 0.25233 0.26243 0.26923 0.29014 0.34959 0.35033 0.35376 0.36597 0.38968 0.44105 0.46975 0.48129 0.53420 0.56535 0.62465 0.63137 0.88060 0.92817 0.97458 0.99847 -4.50192181e-09 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 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 D39 D40 2.75736 2.05744 2.05359 2.05685 2.03336 2.59937 2.55932 2.55883 3.02996 2.46792 2.46646 1.92595 2.25732 3.00591 3.01040 2.29915 2.31622 2.33812 2.28754 1.90391 1.87894 1.90383 1.92420 1.92742 1.92466 2.28599 2.14170 1.85534 1.79341 2.27791 2.21186 2.22993 2.09207 1.96113 1.81160 2.00329 2.15205 2.12776 1.96790 1.86853 1.96310 1.88747 1.88411 1.89002 2.12157 2.01378 2.14770 2.09528 2.05893 2.12880 1.09691 -2.03271 -3.09827 0.05529 -1.00976 2.14380 -3.12486 0.01305 -0.00224 3.13567 -0.00216 3.12821 -3.12672 0.00364 0.00029 3.12839 -3.13781 -0.00971 0.94715 -1.12648 3.08272 -2.19892 2.01063 -0.06335 3.12801 -0.00335 0.00184 -3.12646 -2.06314 1.06166 2.09504 -1.06335 0.05757 -3.10082 0.15798 -2.96450 2.34018 -0.78230 -1.90337 1.25733 0.00000 0.00000 0.00000 0.00000 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-0.00007 0.00008 0.00004 -0.00003 0.00001 0.00003 -0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00005 -0.00005 0.00000 0.00024 0.00036 0.00025 0.00037 0.00028 0.00040 -0.00002 0.00001 0.00003 0.00006 0.00010 -0.00001 0.00005 -0.00006 0.00000 -0.00006 -0.00002 -0.00008 0.00023 0.00019 0.00021 0.00026 0.00022 0.00025 -0.00004 0.00006 -0.00004 0.00002 0.00009 0.00005 0.00005 0.00001 0.00008 0.00004 -0.00023 -0.00021 -0.00020 -0.00018 -0.00019 -0.00017 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00003 -0.00004 0.00002 0.00003 -0.00003 0.00002 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00058 -0.00066 -0.00057 -0.00066 -0.00058 -0.00067 0.00002 -0.00004 0.00009 0.00003 -0.00011 -0.00003 -0.00017 -0.00009 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2.05744 2.05359 2.05685 2.03336 2.59934 2.55933 2.55887 3.02995 2.46795 2.46642 1.92599 2.25731 3.00591 3.01046 2.29914 2.31622 2.33814 2.28753 1.90388 1.87895 1.90382 1.92421 1.92742 1.92467 2.28601 2.14169 1.85534 1.79341 2.27805 2.21172 2.22992 2.09208 1.96113 1.81159 2.00331 2.15194 2.12786 1.96795 1.86851 1.96311 1.88748 1.88406 1.89002 2.12161 2.01375 2.14769 2.09534 2.05889 2.12879 1.09657 -2.03301 -3.09859 0.05500 -1.01006 2.14353 -3.12486 0.01302 -0.00212 3.13575 -0.00217 3.12816 -3.12684 0.00349 0.00023 3.12827 -3.13783 -0.00980 0.94753 -1.12614 3.08307 -2.19859 2.01093 -0.06305 3.12809 -0.00324 0.00181 -3.12643 -2.06309 1.06167 2.09503 -1.06339 0.05762 -3.10080 0.15771 -2.96474 2.33994 -0.78252 -1.90363 1.25710 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.000663 0.000209 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.323297e-09 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 7 8 8 8 14 14 17 17 5 10 11 12 3 4 5 7 8 6 7 9 13 14 17 15 16 18 19 1.4591 1.0887 1.0867 1.0884 1.076 1.3755 1.3543 1.3541 1.6034 1.306 1.3052 1.0192 1.1945 1.5907 1.593 1.2167 1.2257 1.2373 1.2105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 15 8 8 18 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 17 17 17 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 17 14 17 17 15 16 16 18 19 19 109.0858 107.6554 109.0815 110.2487 110.4333 110.2748 130.9777 122.7105 106.3029 102.7549 130.5146 126.7302 127.7653 119.867 112.3646 103.7969 114.7802 123.3033 121.9119 112.7526 107.0587 112.4772 108.1441 107.9516 108.2902 121.5571 115.3811 123.0544 120.0509 117.9682 121.9714 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D38 D39 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 13 13 17 17 4 4 13 13 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 17 17 17 17 17 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 17 13 14 17 7 7 4 9 15 16 15 16 15 16 18 19 18 19 18 62.8482 -116.4659 -177.5178 3.1681 -57.855 122.8309 -179.0413 0.7477 -0.1286 179.6604 -0.1236 179.2332 -179.148 0.2088 0.0169 179.2433 -179.783 -0.5566 54.2679 -64.5426 176.6268 -125.9888 115.2006 -3.6299 179.2219 -0.1918 0.1053 -179.1331 -118.209 60.8286 120.0368 -60.9255 3.2987 -177.6637 9.0517 -169.8533 134.0825 -44.8225 -109.0552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 7 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 8 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 0 180.8742 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176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 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|18 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 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0.58720 0.62239 0.62012 0.61359 0.30717 0.42015 0.34759 -0.11553 0.13377 0.07586 0.02902 0.00948 0.01008 0.00970 0.00843 0.00931 1.13199 0.85480 0.17644 0.16720 0.14436 0.63317 0.41201 0.39377 0.34470 0.04630 0.09182 0.10873 0.04605 0.01090 0.01815 0.03095 0.00283 0.01656 0.03069 0.03914 0.01673 0.02927 0.25214 0.36547 -0.09192 -0.01653 0.01241 0.01769 0.01237 0.26940 0.46933 0.01385 -0.01007 0.00757 0.00487 0.00971 0.26884 0.46762 0.01033 0.00108 0.00580 0.00421 0.01222 0.26961 0.47086 0.02044 -0.00876 0.00382 0.01301 0.00535 0.26333 0.51984 0.14921 -0.05503 0.00493 0.00533 0.00214 1.09581 0.89573 0.22420 0.25530 0.26464 0.92178 0.53215 0.58923 0.60717 0.55530 0.33838 0.16646 0.30557 0.23316 0.03219 0.10496 0.17836 0.02356 0.01112 0.03867 0.02576 0.03007 1.08467 0.90857 0.31007 0.26235 0.37692 1.02992 0.65415 0.57787 0.77338 0.90781 0.50300 0.23130 0.57989 -0.19965 -0.00121 -0.01589 -0.01516 0.00266 0.00021 0.00412 0.00732 0.00560 1.08466 0.90858 0.28896 0.35328 0.30805 1.02679 0.61837 0.73493 0.65378 0.90913 0.44271 0.50360 0.40195 -0.18993 -0.00889 -0.00568 0.00444 0.00396 0.00465 0.00532 0.00217 0.00296 1.09582 0.89569 0.25315 0.23798 0.25197 0.92112 0.58297 0.55869 0.58665 0.57714 0.20679 0.34637 0.24652 0.23888 0.13472 0.06466 0.10310 0.02859 0.03591 0.01890 0.01986 0.02327 1.08464 0.90860 0.35384 0.32414 0.27417 1.02199 0.73183 0.67778 0.59833 0.91024 0.55244 0.53470 0.31986 -0.18456 -0.01227 -0.00299 -0.01501 0.00646 0.00500 0.00423 0.00083 0.00142 1.08467 0.90854 0.26800 0.31617 0.36476 1.03146 0.58607 0.66590 0.75347 0.91401 0.26298 0.48141 0.54114 -0.24124 -0.01105 0.00051 -0.00840 0.00242 0.00478 0.00116 0.00651 0.00548 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 N B H H H H H N O O N O O -0.390775 -0.471731 0.293124 -0.015352 0.251833 0.110196 -0.345845 0.253440 0.448376 0.235331 0.229880 0.225672 0.110254 -0.429569 0.012106 -0.053796 -0.428744 -0.095670 0.061268 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 44 45 46 47 48 49 50 51 52 53 O O O O O V V V V V -0.395365 -0.391550 -0.383006 -0.371276 -0.368609 -0.009332 -0.002085 0.005411 0.028971 0.048076 2.386377 2.358585 2.565334 2.482481 2.259542 2.111545 2.386631 2.389579 0.168764 1.407065 7.149953636231D+02 9.5343 9.4246 -3.9874 13.9866 -102.8004 -110.7583 -91.7811 -31.4074 11.6017 18.2092 -1.0205 -8.9784 9.9989 -31.4074 11.6017 18.2092 534.7902 616.7694 -234.3928 264.9958 286.1878 -78.9374 165.2761 215.6923 -120.8864 -37.3476 -3374.4575 -3432.4683 -1336.4254 -1811.8394 484.5585 -1805.7247 722.4211 537.9806 682.9536 -1451.2391 -711.6670 -867.2686 233.9096 276.2572 -544.4756 0 -717.2506224 8.822E-9 8.908E-6 -0.7586804,-6.6752283,7.4339087,-23.3506166,8.6256013,13.5381037 C01 [X(C3H6B1N5O4)] 3.7510921 3.7079186 -1.5687774 0.000002789 0.000001055 0.000006289 0.000005581 -0.000012655 -0.000001914 -0.000003098 -0.000000731 0.000001683 -0.000007307 0.000024000 0.000028658 -0.000000481 0.000008773 0.000005331 -0.000008803 -0.000016743 0.000002836 0.000029480 0.000007843 -0.000017582 0.000003749 0.000003095 -0.000009653 -0.000005533 -0.000006863 -0.000000551 -0.000002593 -0.000001100 0.000009267 0.000003732 0.000000455 0.000007949 -0.000000220 -0.000000390 0.000007075 -0.000003598 -0.000001862 -0.000005168 -0.000009919 -0.000004043 -0.000006839 -0.000001808 0.000002633 0.000000551 -0.000006614 -0.000002506 -0.000002466 -0.000007421 -0.000001702 -0.000002915 0.000005227 -0.000002772 -0.000012413 0.000006836 0.000003514 -0.000010137 180.8742 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,17,15,16,18,19/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,4.4,6.2,10.1,11.1,12.1,13.1/rA:19nCC3HC3NN2NB4HHHHHNO1O1NO1O1/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s8;s17;s17;/rC:1.4633,.3773,.1131;-.6511,-.642,1.0481;-.606,-.1274,1.992;-1.5546,-1.5586,.5627;.2816,-.4781,.0799;.0382,-1.2104,-.9736;-1.0587,-1.8464,-.6639;-2.8753,-2.1742,1.2318;-1.4919,-2.5147,-1.3;2.1257,.0387,.908;1.9584,.2928,-.8506;1.1533,1.4057,.289;-3.6392,-1.3345,1.6036;-2.4081,-3.0149,2.4988;-2.606,-4.2128,2.5763;-1.8264,-2.3757,3.3679;-3.6594,-3.1496,.2461;-3.147,-3.4878,-.8282;-4.7631,-3.5221,.5752; Gaussian 16 GINC-IRENE3693 ZOUBRITL MeQHBN2O4-H2 ES64L-G16RevC.01 10-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=MaxStep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 180.8742 0 1 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,17,15,16,18,19/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,4.4,6.2,10.1,11.1,12.1,13.1/rA:19nCC3HC3NN2NB4HHHHHNO1O1NO1O1/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s8;s17;s17;/rC:1.4583,.3305,.0389;-.533,-.8014,1.1044;-.2912,-.4967,2.1081;-1.5768,-1.5532,.6142;.2398,-.4721,.0409;-.2232,-.9514,-1.0788;-1.3058,-1.5933,-.7136;-2.8658,-2.24,1.302;-1.8435,-2.0832,-1.4203;2.1456,-.0732,.7799;1.8957,.2681,-.954;1.2073,1.3629,.2766;-3.6691,-1.38,1.5731;-2.4214,-2.9766,2.6272;-1.9152,-4.06,2.5352;-2.6067,-2.4251,3.6759;-3.5009,-3.2261,.2435;-2.8987,-4.224,-.0396;-4.5617,-2.9403,-.2377; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBN2O4-H2.log nprocshared=64 mem=30GB chk=MeQHBN2O4-H2.chk # opt=MaxStep=10 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=10,18=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=10,18=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=10,18=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 MeQHBN2O4-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 7 8 8 8 14 14 17 17 5 10 11 12 3 4 5 7 8 6 7 9 13 14 17 15 16 18 19 1.4591 1.0883 1.0867 1.0888 1.0765 1.3766 1.3553 1.3558 1.6144 1.3029 1.3105 1.0142 1.2077 1.58 1.58 1.1993 1.1993 1.1993 1.1993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 15 8 8 18 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 17 17 17 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 17 14 17 17 15 16 16 18 19 19 108.813 107.8036 109.1898 110.2842 110.4068 110.2832 131.0669 122.3338 106.596 102.3183 133.3151 124.3534 127.6583 119.8617 112.4774 103.5508 115.0572 126.2044 118.7207 108.8959 109.3358 107.5205 109.3187 109.1161 112.5798 118.3934 118.3927 123.2139 118.3934 118.3927 123.2139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D39 D40 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 13 13 17 17 4 4 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 17 17 17 17 17 17 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 17 13 14 17 7 7 4 9 15 16 15 16 15 16 18 19 18 19 18 19 51.9977 -128.6331 171.6062 -9.0246 -68.5732 110.796 -179.2153 2.1059 0.1262 -178.5525 -1.2635 179.3285 179.324 -0.084 -0.1403 178.2982 178.6953 -2.8662 74.2703 -45.1149 -167.6281 -104.166 136.4487 13.9355 -179.4607 -0.0011 0.0921 -178.4712 -80.0896 99.9103 160.7866 -19.2135 39.3462 -140.6539 69.7239 -110.2762 -172.317 7.6829 -50.7613 129.2386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00035 0.00154 0.00644 0.01245 0.01641 0.01977 0.02425 0.04485 0.04782 0.05201 0.05305 0.05565 0.06148 0.06727 0.07452 0.07690 0.13835 0.15259 0.15904 0.16031 0.16081 0.17331 0.20450 0.22123 0.22474 0.23538 0.23838 0.24123 0.24539 0.25125 0.26176 0.28003 0.33061 0.34933 0.35035 0.35158 0.35374 0.36434 0.37534 0.45689 0.45903 0.47696 0.51425 0.54379 0.62617 0.64197 0.86911 0.90805 1.03038 1.06056 -3.34440867e-09 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 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 D39 D40 2.75735 2.05748 2.05358 2.05665 2.03326 2.59937 2.55891 2.55869 3.02976 2.46806 2.46671 1.92583 2.25741 3.00570 3.00965 2.29915 2.31626 2.33808 2.28758 1.90380 1.88041 1.90166 1.92485 1.92743 1.92481 2.28550 2.14216 1.85538 1.79341 2.27704 2.21273 2.22826 2.09354 1.96130 1.81137 2.00332 2.15235 2.12746 1.96711 1.86818 1.96348 1.88730 1.88454 1.89054 2.12168 2.01367 2.14770 2.09527 2.05896 2.12878 1.12838 -1.99825 -3.06523 0.09133 -0.97692 2.17964 -3.12546 0.01201 -0.00207 3.13540 0.00101 3.12858 -3.12424 0.00333 0.00029 3.12990 -3.13739 -0.00778 0.94769 -1.12506 3.08350 -2.19893 2.01152 -0.06311 3.12574 -0.00305 0.00166 -3.12814 -2.06308 1.06143 2.09634 -1.06234 0.05819 -3.10049 0.15114 -2.97072 2.33290 -0.78896 -1.91035 1.25097 -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 0.00001 0.00001 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 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00027 -0.00028 -0.00025 -0.00027 -0.00027 -0.00028 0.00000 0.00003 -0.00002 0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00000 -0.00007 0.00007 0.00008 0.00008 0.00010 0.00011 0.00011 0.00001 -0.00000 -0.00001 0.00005 0.00006 0.00003 0.00006 0.00004 0.00006 0.00004 -0.00009 -0.00007 -0.00008 -0.00007 -0.00008 -0.00007 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00002 -0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00004 -0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00002 -0.00002 0.00002 -0.00003 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00003 0.00001 -0.00007 0.00005 -0.00003 -0.00011 -0.00012 -0.00005 -0.00006 0.00003 0.00011 -0.00002 0.00006 0.00003 -0.00002 0.00004 -0.00002 -0.00013 -0.00009 -0.00008 -0.00014 -0.00010 -0.00009 0.00003 -0.00004 0.00000 0.00006 0.00013 0.00012 0.00014 0.00013 0.00014 0.00013 -0.00002 -0.00002 0.00004 0.00003 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00003 0.00001 0.00002 -0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00003 -0.00004 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00022 -0.00031 -0.00024 -0.00034 -0.00022 -0.00031 -0.00011 -0.00009 -0.00007 -0.00005 0.00002 0.00011 -0.00002 0.00007 0.00005 -0.00007 0.00003 -0.00008 -0.00006 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00004 -0.00004 -0.00001 0.00011 0.00019 0.00016 0.00020 0.00017 0.00021 0.00017 -0.00010 -0.00010 -0.00004 -0.00004 -0.00008 -0.00008 2.75734 2.05749 2.05358 2.05665 2.03326 2.59936 2.55892 2.55870 3.02974 2.46805 2.46671 1.92583 2.25740 3.00573 3.00966 2.29917 2.31625 2.33809 2.28760 1.90380 1.88041 1.90166 1.92483 1.92743 1.92482 2.28552 2.14216 1.85537 1.79341 2.27701 2.21276 2.22824 2.09355 1.96131 1.81135 2.00332 2.15232 2.12748 1.96713 1.86816 1.96351 1.88726 1.88455 1.89053 2.12171 2.01366 2.14768 2.09528 2.05894 2.12879 1.12817 -1.99856 -3.06547 0.09099 -0.97713 2.17933 -3.12556 0.01192 -0.00214 3.13535 0.00103 3.12869 -3.12426 0.00341 0.00034 3.12983 -3.13735 -0.00786 0.94763 -1.12507 3.08350 -2.19896 2.01153 -0.06309 3.12578 -0.00309 0.00165 -3.12803 -2.06288 1.06159 2.09654 -1.06217 0.05840 -3.10032 0.15104 -2.97081 2.33285 -0.78900 -1.91044 1.25090 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.000517 0.000130 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.755989e-09 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 7 8 8 8 14 14 17 17 5 10 11 12 3 4 5 7 8 6 7 9 13 14 17 15 16 18 19 1.4591 1.0888 1.0867 1.0883 1.076 1.3755 1.3541 1.354 1.6033 1.306 1.3053 1.0191 1.1946 1.5905 1.5926 1.2167 1.2257 1.2373 1.2105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 15 8 8 18 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 17 17 17 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 17 14 17 17 15 16 16 18 19 19 109.0799 107.7396 108.9571 110.2857 110.4337 110.2832 130.9497 122.7365 106.3056 102.7546 130.4647 126.7802 127.6701 119.9511 112.374 103.7838 114.7816 123.3205 121.8942 112.707 107.0391 112.4994 108.1344 107.9759 108.3199 121.5633 115.375 123.054 120.0501 117.9697 121.9702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D38 D39 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 13 13 17 17 4 4 13 13 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 17 17 17 17 17 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 17 13 14 17 7 7 4 9 15 16 15 16 15 16 18 19 18 19 18 64.6515 -114.4912 -175.6247 5.2326 -55.9732 124.8841 -179.0755 0.6883 -0.1184 179.6455 0.0579 179.2546 -179.0057 0.191 0.0167 179.3301 -179.759 -0.4456 54.2984 -64.461 176.6717 -125.9891 115.2514 -3.6159 179.0915 -0.1747 0.095 -179.2293 -118.2055 60.8155 120.1115 -60.8674 3.334 -177.6449 8.6598 -170.2095 133.6651 -45.2042 -109.4552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 7 No pseudopotential on this center. 18 8 No pseudopotential on this center. 19 8 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 0 180.8742 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176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 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|18 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10434 0.88491 0.18936 0.21158 0.23831 0.74213 0.47181 0.51342 0.56205 0.50038 0.18173 0.25407 0.35282 0.11636 -0.00586 0.00770 0.00865 0.01180 0.01035 0.00412 0.01194 0.01770 1.10439 0.88460 0.20511 0.21309 0.22305 0.76027 0.48433 0.50401 0.50327 0.48747 0.15863 0.27776 0.19610 0.27626 0.04481 0.01824 0.04670 0.01422 0.02072 0.01528 0.01319 0.00886 0.26628 0.47021 -0.00248 -0.05368 0.00411 0.00759 0.01453 1.10455 0.88458 0.22939 0.19920 0.19769 0.77016 0.53269 0.48037 0.46659 0.48991 0.21340 0.27138 0.14614 -0.03156 0.06181 -0.02565 -0.03960 0.02125 0.01751 0.01201 0.01161 0.01300 1.09540 0.89597 0.26923 0.26589 0.25273 0.87346 0.61724 0.61144 0.58529 0.60017 0.37590 0.40543 0.28910 -0.23357 -0.05761 -0.06998 -0.08301 0.01326 0.01271 0.01237 0.00872 0.00834 1.09590 0.89541 0.24104 0.22069 0.27481 0.93380 0.55889 0.52226 0.62059 0.82121 0.24353 0.26230 0.26202 -0.30698 0.08367 0.04024 0.06206 0.01340 0.01162 0.01352 0.01323 0.00863 1.09535 0.89586 0.25268 0.27119 0.27202 0.87036 0.58710 0.62243 0.62016 0.61361 0.30702 0.42013 0.34792 -0.11744 0.12997 0.07800 0.02905 0.00947 0.01007 0.00969 0.00844 0.00933 1.13200 0.85480 0.17638 0.16720 0.14431 0.63315 0.41227 0.39401 0.34485 0.04538 0.09187 0.10860 0.04605 0.01228 0.01821 0.03079 0.00283 0.01669 0.03064 0.03911 0.01676 0.02927 0.25220 0.36533 -0.09170 -0.01657 0.01238 0.01769 0.01237 0.26939 0.46920 0.01271 -0.01015 0.00768 0.00497 0.00950 0.26881 0.46764 0.01068 0.00099 0.00567 0.00421 0.01235 0.26964 0.47114 0.02169 -0.00864 0.00381 0.01295 0.00543 0.26332 0.51985 0.14926 -0.05542 0.00493 0.00534 0.00212 1.09581 0.89573 0.22416 0.25516 0.26482 0.92178 0.53208 0.58898 0.60748 0.55520 0.33857 0.16593 0.30590 0.23265 0.03190 0.10486 0.17881 0.02355 0.01108 0.03867 0.02578 0.03010 1.08467 0.90857 0.31002 0.26232 0.37700 1.02991 0.65404 0.57782 0.77355 0.90777 0.50305 0.23137 0.57981 -0.19932 -0.00115 -0.01602 -0.01496 0.00266 0.00022 0.00412 0.00732 0.00559 1.08466 0.90858 0.28900 0.35281 0.30847 1.02679 0.61843 0.73412 0.65451 0.90915 0.44307 0.50238 0.40290 -0.18980 -0.00903 -0.00582 0.00455 0.00394 0.00463 0.00534 0.00218 0.00298 1.09582 0.89569 0.25300 0.23817 0.25195 0.92112 0.58272 0.55904 0.58663 0.57705 0.20756 0.34609 0.24570 0.24071 0.13496 0.06489 0.10325 0.02868 0.03585 0.01904 0.01984 0.02314 1.08464 0.90860 0.35370 0.32449 0.27395 1.02201 0.73152 0.67841 0.59796 0.91023 0.55268 0.53526 0.31897 -0.18470 -0.01241 -0.00263 -0.01523 0.00649 0.00500 0.00423 0.00082 0.00140 1.08467 0.90854 0.26808 0.31616 0.36470 1.03143 0.58617 0.66592 0.75339 0.91409 0.26404 0.48087 0.54081 -0.24165 -0.01105 0.00037 -0.00841 0.00242 0.00478 0.00118 0.00648 0.00548 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 N B H H H H H N O O N O O -0.389659 -0.460361 0.293440 -0.026452 0.251519 0.108147 -0.342413 0.252518 0.448308 0.236709 0.229646 0.223972 0.110586 -0.428982 0.011638 -0.053858 -0.430889 -0.095405 0.061536 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 44 45 46 47 48 49 50 51 52 53 O O O O O V V V V V -0.395268 -0.391382 -0.382865 -0.371171 -0.368486 -0.009059 -0.001918 0.005505 0.029206 0.048386 2.386088 2.355994 2.565206 2.483560 2.256876 2.112655 2.385538 2.389483 0.168525 1.400617 7.149962654946D+02 9.5421 9.4174 -3.9988 13.9903 -102.8219 -110.7102 -91.8356 -31.4441 11.6546 18.2206 -1.0327 -8.9210 9.9537 -31.4441 11.6546 18.2206 534.6760 616.4512 -234.6778 265.1720 286.3693 -79.0771 165.4344 215.7402 -120.8029 -37.5343 -3372.7331 -3429.8652 -1337.8657 -1812.3760 485.8097 -1806.3897 721.3834 538.9342 682.2674 -1452.2434 -712.4450 -866.8597 234.1973 276.8648 -544.8076 0 -717.2506867 8.723E-9 5.69E-6 -0.7677681,-6.6325366,7.4003047,-23.3779392,8.6648828,13.5465485 C01 [X(C3H6B1N5O4)] 3.7541499 3.7050777 -1.5732624 -0.000004965 0.000003328 0.000005083 -0.000008728 0.000002250 0.000006824 -0.000005685 0.000003958 -0.000000758 0.000002509 -0.000003733 0.000002711 -0.000001626 -0.000012865 -0.000003245 0.000007086 0.000002463 -0.000005734 0.000011152 0.000014422 0.000001323 0.000003668 0.000007813 -0.000005376 0.000004975 -0.000004971 0.000002702 0.000000391 0.000001485 0.000007000 0.000002106 -0.000001092 0.000005556 -0.000001938 -0.000000288 0.000003080 -0.000001430 -0.000002056 -0.000002727 -0.000005045 0.000008899 -0.000004131 -0.000002146 -0.000011231 0.000002993 -0.000004393 0.000003727 0.000000267 0.000008980 -0.000001069 -0.000005140 0.000005795 -0.000005444 -0.000009474 -0.000010705 -0.000005594 -0.000000953 180.8742 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,17,15,16,18,19/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,4.4,6.2,10.1,11.1,12.1,13.1/rA:19nCC3HC3NN2NB4HHHHHNO1O1NO1O1/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s8;s17;s17;/rC:1.4637,.3756,.1151;-.6525,-.6413,1.0452;-.61,-.1245,1.9879;-1.5548,-1.5593,.5602;.2816,-.479,.0784;.0407,-1.2139,-.9741;-1.0566,-1.8497,-.6649;-2.8759,-2.1735,1.2295;-1.4888,-2.5185,-1.3008;2.1385,.0165,.8905;1.9439,.3186,-.8581;1.1546,1.3979,.324;-3.64,-1.3324,1.5978;-2.4093,-3.009,2.5;-2.606,-4.2069,2.5818;-1.829,-2.3661,3.3673;-3.6585,-3.1522,.2466;-3.1482,-3.488,-.8293;-4.7597,-3.5294,.579; Gaussian 16 GINC-IRENE3693 ZOUBRITL MeQHBN2O4-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 0 180.8742 AuxInfo=1/0/N:1,2,4,8,7,6,5,14,17,15,16,18,19/E:(8,9)(10,11,12,13)/CRV:2.3,3.3,4.4,6.2,10.1,11.1,12.1,13.1/rA:19nCC3HC3NN2NB4HHHHHNO1O1NO1O1/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s14;s8;s17;s17;/rC:1.4637,.3756,.1151;-.6525,-.6413,1.0452;-.61,-.1245,1.9879;-1.5548,-1.5593,.5602;.2816,-.479,.0784;.0407,-1.2139,-.9741;-1.0566,-1.8497,-.6649;-2.8759,-2.1735,1.2295;-1.4888,-2.5185,-1.3008;2.1385,.0165,.8905;1.9439,.3186,-.8581;1.1546,1.3979,.324;-3.64,-1.3324,1.5978;-2.4093,-3.009,2.5;-2.606,-4.2069,2.5818;-1.829,-2.3661,3.3673;-3.6585,-3.1522,.2466;-3.1482,-3.488,-.8293;-4.7597,-3.5294,.579; MeQHBN2O4-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 7 8 8 8 14 14 17 17 5 10 11 12 3 4 5 7 8 6 7 9 13 14 17 15 16 18 19 1.4591 1.0888 1.0867 1.0883 1.076 1.3755 1.3541 1.354 1.6033 1.306 1.3053 1.0191 1.1946 1.5905 1.5926 1.2167 1.2257 1.2373 1.2105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 15 8 8 18 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 17 17 17 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 17 14 17 17 15 16 16 18 19 19 109.0799 107.7396 108.9571 110.2857 110.4337 110.2832 130.9497 122.7365 106.3056 102.7546 130.4647 126.7802 127.6701 119.9511 112.374 103.7838 114.7816 123.3205 121.8942 112.707 107.0391 112.4994 108.1344 107.9759 108.3199 121.5633 115.375 123.054 120.0501 117.9697 121.9702 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D39 D40 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 13 13 17 17 4 4 13 13 14 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 17 17 17 17 17 17 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 17 13 14 17 7 7 4 9 15 16 15 16 15 16 18 19 18 19 18 19 64.6515 -114.4912 -175.6247 5.2326 -55.9732 124.8841 -179.0755 0.6883 -0.1184 179.6455 0.0579 179.2546 -179.0057 0.191 0.0167 179.3301 -179.759 -0.4456 54.2984 -64.461 176.6717 -125.9891 115.2514 -3.6159 179.0915 -0.1747 0.095 -179.2293 -118.2055 60.8155 120.1115 -60.8674 3.334 -177.6449 8.6598 -170.2095 133.6651 -45.2042 -109.4552 71.6755 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00001 0.00059 0.00221 0.00569 0.01008 0.01178 0.01762 0.02579 0.04081 0.04532 0.04905 0.05258 0.05555 0.05727 0.05960 0.06069 0.06187 0.09507 0.10429 0.11835 0.13613 0.14183 0.14562 0.15426 0.17475 0.18132 0.18675 0.20128 0.20238 0.23093 0.24039 0.24562 0.27545 0.31772 0.34473 0.35102 0.35619 0.36069 0.36711 0.38370 0.39259 0.41836 0.45545 0.50032 0.50290 0.54760 0.58088 0.58570 0.60409 0.83096 0.84432 Angle between quadratic step and forces= 86.60 degrees. 1 2 0.00031802 0.00000012 0.00000012 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 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 D39 D40 2.75735 2.05748 2.05358 2.05665 2.03326 2.59937 2.55891 2.55869 3.02976 2.46806 2.46671 1.92583 2.25741 3.00570 3.00965 2.29915 2.31626 2.33808 2.28758 1.90380 1.88041 1.90166 1.92485 1.92743 1.92481 2.28550 2.14216 1.85538 1.79341 2.27704 2.21273 2.22826 2.09354 1.96130 1.81137 2.00332 2.15235 2.12746 1.96711 1.86818 1.96348 1.88730 1.88454 1.89054 2.12168 2.01367 2.14770 2.09527 2.05896 2.12878 1.12838 -1.99825 -3.06523 0.09133 -0.97692 2.17964 -3.12546 0.01201 -0.00207 3.13540 0.00101 3.12858 -3.12424 0.00333 0.00029 3.12990 -3.13739 -0.00778 0.94769 -1.12506 3.08350 -2.19893 2.01152 -0.06311 3.12574 -0.00305 0.00166 -3.12814 -2.06308 1.06143 2.09634 -1.06234 0.05819 -3.10049 0.15114 -2.97072 2.33290 -0.78896 -1.91035 1.25097 -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 0.00001 0.00001 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 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00002 0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00000 -0.00002 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00004 0.00002 -0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00090 0.00097 0.00088 0.00096 0.00090 0.00097 -0.00010 -0.00011 -0.00005 -0.00007 0.00016 0.00009 0.00012 0.00005 0.00004 -0.00003 0.00006 -0.00001 -0.00008 -0.00003 -0.00002 -0.00010 -0.00005 -0.00005 -0.00009 -0.00002 -0.00001 0.00006 0.00006 0.00005 0.00006 0.00005 0.00007 0.00006 -0.00003 -0.00003 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00002 0.00002 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00000 -0.00002 0.00000 -0.00003 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00004 0.00002 -0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00090 0.00097 0.00088 0.00096 0.00090 0.00097 -0.00010 -0.00011 -0.00005 -0.00007 0.00016 0.00009 0.00012 0.00005 0.00004 -0.00003 0.00006 -0.00001 -0.00008 -0.00003 -0.00002 -0.00010 -0.00005 -0.00005 -0.00009 -0.00002 -0.00001 0.00006 0.00006 0.00005 0.00006 0.00005 0.00007 0.00006 -0.00003 -0.00003 0.00002 0.00003 -0.00002 -0.00001 2.75734 2.05749 2.05358 2.05664 2.03326 2.59936 2.55891 2.55870 3.02974 2.46805 2.46671 1.92583 2.25741 3.00572 3.00967 2.29916 2.31626 2.33809 2.28760 1.90382 1.88041 1.90164 1.92483 1.92743 1.92483 2.28552 2.14215 1.85537 1.79341 2.27701 2.21276 2.22824 2.09355 1.96132 1.81135 2.00333 2.15232 2.12747 1.96713 1.86817 1.96350 1.88726 1.88455 1.89053 2.12171 2.01365 2.14769 2.09527 2.05895 2.12879 1.12928 -1.99727 -3.06435 0.09228 -0.97602 2.18061 -3.12555 0.01190 -0.00212 3.13534 0.00117 3.12867 -3.12412 0.00338 0.00033 3.12987 -3.13733 -0.00779 0.94761 -1.12509 3.08348 -2.19903 2.01146 -0.06316 3.12564 -0.00307 0.00165 -3.12808 -2.06301 1.06148 2.09641 -1.06228 0.05826 -3.10043 0.15111 -2.97074 2.33292 -0.78893 -1.91037 1.25096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001730 0.000318 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.480719e-09 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 7 8 8 8 14 14 17 17 5 10 11 12 3 4 5 7 8 6 7 9 13 14 17 15 16 18 19 1.4591 1.0888 1.0867 1.0883 1.076 1.3755 1.3541 1.354 1.6033 1.306 1.3053 1.0191 1.1946 1.5905 1.5926 1.2167 1.2257 1.2373 1.2105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 8 8 15 8 8 18 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 14 14 14 17 17 17 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 17 14 17 17 15 16 16 18 19 19 109.0799 107.7396 108.9571 110.2857 110.4337 110.2832 130.9497 122.7365 106.3056 102.7546 130.4647 126.7802 127.6701 119.9511 112.374 103.7838 114.7816 123.3205 121.8942 112.707 107.0391 112.4994 108.1344 107.9759 108.3199 121.5633 115.375 123.054 120.0501 117.9697 121.9702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D38 D39 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 4 13 13 17 17 4 4 13 13 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 14 14 14 14 14 14 17 17 17 17 17 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 17 13 14 17 7 7 4 9 15 16 15 16 15 16 18 19 18 19 18 64.6515 -114.4912 -175.6247 5.2326 -55.9732 124.8841 -179.0755 0.6883 -0.1184 179.6455 0.0579 179.2546 -179.0057 0.191 0.0167 179.3301 -179.759 -0.4456 54.2984 -64.461 176.6717 -125.9891 115.2514 -3.6159 179.0915 -0.1747 0.095 -179.2293 -118.2055 60.8155 120.1115 -60.8674 3.334 -177.6449 8.6598 -170.2095 133.6651 -45.2042 -109.4552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.525387 0.000000 2.838679 1.075953 0.000000 3.612947 1.375526 2.233768 0.000000 1.459126 1.354115 2.137074 2.184400 0.000000 2.395338 2.210372 3.222367 2.240283 1.306039 0.000000 3.451395 2.132550 3.195794 1.354002 2.054749 1.305328 0.000000 5.154804 2.706479 3.147660 1.603278 3.763805 3.779295 2.646392 0.000000 4.370118 3.118831 4.161681 2.094727 3.032519 2.036702 1.019105 2.906158 0.000000 1.088773 2.871643 2.962879 4.028974 2.086407 3.064512 4.013772 5.482241 4.938169 0.000000 1.086709 3.359331 3.849514 4.216477 2.067909 2.446196 3.706937 5.813661 4.475273 1.785156 0.000000 1.088331 2.818554 2.863632 4.017704 2.084533 3.122061 4.051454 5.460775 4.996603 1.788092 1.784766 0.000000 5.582430 3.115761 3.285087 2.340111 4.291359 4.491756 3.472925 1.194570 3.799544 5.975829 6.319544 5.662631 0.000000 5.669576 3.287738 3.438095 2.568038 4.416637 4.614598 3.631867 1.590549 3.941393 5.694496 6.426541 6.071101 2.267067 0.000000 6.606526 4.346357 4.582889 3.493060 5.338781 5.348561 4.300888 2.456821 4.378754 6.573268 7.281064 7.117161 3.209378 1.216656 0.000000 5.379218 3.122743 2.900628 2.933607 4.339718 4.865301 4.137858 2.388124 4.683035 5.249065 6.268695 5.686123 2.734842 1.225710 2.146947 0.000000 6.220917 3.997300 4.636004 2.657304 4.764329 4.350997 3.049145 1.592638 2.739302 6.637811 6.682304 6.623879 2.266670 2.580466 2.770044 3.701882 0.000000 6.090016 4.224399 5.068730 2.861694 4.651998 3.919328 2.661884 2.457803 1.978798 6.571742 6.357600 6.611792 3.283182 3.443806 3.527945 4.539897 1.237258 0.000000 7.361720 5.042548 5.549598 3.762038 5.913562 5.551336 4.252251 2.410460 3.905706 7.762434 7.861919 7.702100 2.668023 3.079809 3.018036 4.209134 1.210535 2.140619 0.000000 1.4186948 0.5455976 0.4258079 1 -717.250686695 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=3002887831. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 2.24D-14 1.67D-09 XBig12= 4.65D+01 1.85D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.24D-14 1.67D-09 XBig12= 1.19D+01 6.96D-01. 57 vectors produced by pass 2 Test12= 2.24D-14 1.67D-09 XBig12= 1.95D-01 7.45D-02. 57 vectors produced by pass 3 Test12= 2.24D-14 1.67D-09 XBig12= 2.07D-03 8.87D-03. 57 vectors produced by pass 4 Test12= 2.24D-14 1.67D-09 XBig12= 2.96D-05 6.19D-04. 57 vectors produced by pass 5 Test12= 2.24D-14 1.67D-09 XBig12= 2.85D-07 7.01D-05. 56 vectors produced by pass 6 Test12= 2.24D-14 1.67D-09 XBig12= 2.50D-09 7.16D-06. 35 vectors produced by pass 7 Test12= 2.24D-14 1.67D-09 XBig12= 1.68D-11 5.18D-07. 3 vectors produced by pass 8 Test12= 2.24D-14 1.67D-09 XBig12= 1.11D-13 3.71D-08. 3 vectors produced by pass 9 Test12= 2.24D-14 1.67D-09 XBig12= 7.60D-16 3.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.04D-15 Solved reduced A of dimension 439 with 60 vectors. Isotropic polarizability for W= 0.000000 111.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 44 45 46 47 48 49 50 51 52 53 O O O O O V V V V V -0.395268 -0.391382 -0.382865 -0.371171 -0.368486 -0.009059 -0.001918 0.005505 0.029206 0.048386 2.386088 2.355994 2.565206 2.483560 2.256875 2.112655 2.385538 2.389482 0.168525 1.400616 7.149962657303D+02 PT24999.900S 2021-03-10T14:13:03.000 -14.64370 -14.60365 -14.58166 -14.57070 -10.37992 -10.37193 -10.37008 -6.88350 -1.33391 -1.32557 -1.30525 -1.15633 -1.15093 -1.11045 -0.98945 -0.91338 -0.83823 -0.79989 -0.77460 -0.75971 -0.71279 -0.66055 -0.65991 -0.64100 -0.62773 -0.61821 -0.61270 -0.60375 -0.59601 -0.58404 -0.56763 -0.55866 -0.53039 -0.49223 -0.46068 -0.45193 -0.41028 -0.40240 -0.39527 -0.39138 -0.38287 -0.37117 -0.36849 -0.00906 -0.00192 0.00550 0.02921 0.04839 0.05434 0.05578 0.06719 0.07632 0.08005 0.08556 0.09118 0.10450 0.10863 0.11910 0.13395 0.13881 0.14722 0.15287 0.15394 0.16279 0.16941 0.17247 0.17770 0.18678 0.19052 0.19705 0.20758 0.21001 0.21461 0.22046 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-0.00668 0.00672 -0.00286 0.00259 -0.00127 0.00389 0.00067 0.00002 0.00159 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 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 15 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 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 18 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 19 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 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|18 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|19 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10434 0.88491 0.18936 0.21158 0.23831 0.74213 0.47181 0.51342 0.56204 0.50038 0.18173 0.25407 0.35282 0.11636 -0.00586 0.00770 0.00865 0.01180 0.01035 0.00412 0.01194 0.01770 1.10439 0.88460 0.20511 0.21309 0.22305 0.76027 0.48433 0.50401 0.50327 0.48747 0.15863 0.27776 0.19610 0.27626 0.04481 0.01824 0.04670 0.01422 0.02072 0.01528 0.01319 0.00886 0.26628 0.47021 -0.00248 -0.05368 0.00411 0.00759 0.01453 1.10455 0.88458 0.22939 0.19920 0.19769 0.77016 0.53269 0.48037 0.46659 0.48991 0.21340 0.27138 0.14614 -0.03156 0.06181 -0.02565 -0.03960 0.02125 0.01751 0.01201 0.01161 0.01300 1.09540 0.89597 0.26923 0.26589 0.25273 0.87346 0.61724 0.61144 0.58529 0.60017 0.37590 0.40543 0.28910 -0.23357 -0.05761 -0.06998 -0.08301 0.01326 0.01271 0.01237 0.00872 0.00834 1.09590 0.89541 0.24104 0.22069 0.27481 0.93380 0.55889 0.52226 0.62059 0.82121 0.24353 0.26230 0.26202 -0.30698 0.08367 0.04024 0.06206 0.01340 0.01162 0.01352 0.01323 0.00863 1.09535 0.89586 0.25268 0.27119 0.27202 0.87036 0.58710 0.62243 0.62016 0.61361 0.30702 0.42013 0.34792 -0.11744 0.12997 0.07800 0.02905 0.00947 0.01007 0.00969 0.00844 0.00933 1.13200 0.85480 0.17638 0.16720 0.14431 0.63315 0.41227 0.39401 0.34485 0.04538 0.09187 0.10860 0.04605 0.01228 0.01821 0.03079 0.00283 0.01669 0.03064 0.03911 0.01676 0.02927 0.25220 0.36533 -0.09170 -0.01657 0.01238 0.01769 0.01237 0.26939 0.46920 0.01271 -0.01015 0.00768 0.00497 0.00950 0.26881 0.46764 0.01068 0.00099 0.00567 0.00421 0.01235 0.26964 0.47114 0.02169 -0.00864 0.00381 0.01295 0.00543 0.26332 0.51985 0.14926 -0.05542 0.00493 0.00534 0.00212 1.09581 0.89573 0.22416 0.25516 0.26482 0.92178 0.53208 0.58898 0.60748 0.55520 0.33857 0.16593 0.30590 0.23265 0.03190 0.10486 0.17881 0.02355 0.01108 0.03867 0.02578 0.03010 1.08467 0.90857 0.31002 0.26232 0.37700 1.02991 0.65404 0.57782 0.77355 0.90777 0.50305 0.23137 0.57981 -0.19932 -0.00115 -0.01602 -0.01496 0.00266 0.00022 0.00412 0.00732 0.00559 1.08466 0.90858 0.28900 0.35281 0.30847 1.02679 0.61843 0.73412 0.65451 0.90915 0.44307 0.50238 0.40290 -0.18980 -0.00903 -0.00582 0.00455 0.00394 0.00463 0.00534 0.00218 0.00298 1.09582 0.89569 0.25300 0.23817 0.25195 0.92112 0.58272 0.55904 0.58663 0.57705 0.20756 0.34609 0.24570 0.24071 0.13496 0.06489 0.10325 0.02868 0.03585 0.01904 0.01984 0.02314 1.08464 0.90860 0.35370 0.32449 0.27395 1.02201 0.73152 0.67841 0.59796 0.91023 0.55268 0.53526 0.31897 -0.18470 -0.01241 -0.00263 -0.01523 0.00649 0.00500 0.00423 0.00082 0.00140 1.08467 0.90854 0.26808 0.31616 0.36470 1.03143 0.58617 0.66592 0.75339 0.91409 0.26404 0.48087 0.54081 -0.24165 -0.01105 0.00037 -0.00841 0.00242 0.00478 0.00118 0.00648 0.00548 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 N B H H H H H N O O N O O -0.389659 -0.460361 0.293440 -0.026452 0.251520 0.108147 -0.342413 0.252518 0.448308 0.236709 0.229646 0.223972 0.110586 -0.428982 0.011638 -0.053858 -0.430889 -0.095405 0.061536 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 15 16 17 18 19 C C C N N N B N O O N O O 0.300667 -0.166921 -0.026452 0.251520 0.108147 0.105895 0.363104 -0.428982 0.011638 -0.053858 -0.430889 -0.095405 0.061536 -0.00000 118.315 28.538 104.247 -11.127 6.259 111.246 114.926 21.979 108.077 -13.388 14.628 118.416 -0.0004 -0.0002 0.0005 2.7490 16.1524 18.3398 22.8324 29.9179 52.2256 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 16.2253 28.7508 52.0073 80.3100 93.7896 145.8328 170.7429 222.2453 269.2548 322.6554 343.0264 355.3030 410.9340 513.6599 589.1400 661.5757 696.5307 706.4907 731.7195 781.6870 804.1603 863.1187 891.7680 910.8785 928.6616 1042.0717 1083.4511 1088.6488 1097.0971 1115.6682 1159.9425 1190.7918 1228.0347 1355.8916 1399.7867 1445.2766 1455.6468 1466.6454 1485.8750 1487.8730 1493.8318 1519.0378 1596.1881 1610.9011 1632.9645 2604.7174 3093.6722 3186.8691 3208.3654 3314.7437 3553.7250 1.6485 2.0393 10.5506 10.8011 6.3707 5.5165 10.3414 4.5537 7.1856 9.4898 6.9053 13.5684 3.2345 9.0246 7.0646 3.4533 7.3364 4.9813 5.7640 4.9969 3.0427 1.7202 1.1225 7.2446 5.0562 2.1346 1.5789 2.9841 1.5703 1.9518 1.3417 2.0213 1.5503 8.0185 3.8078 2.2721 2.5595 3.1378 1.0614 7.6157 3.5660 1.4769 13.7759 9.3076 5.5265 1.0899 1.0319 1.1073 1.1071 1.1030 1.0854 0.0003 0.0010 0.0168 0.0410 0.0330 0.0691 0.1776 0.1325 0.3069 0.5821 0.4787 1.0092 0.3218 1.4029 1.4447 0.8905 2.0971 1.4649 1.8183 1.7989 1.1593 0.7550 0.5259 3.5415 2.5691 1.3657 1.0920 2.0837 1.1136 1.4314 1.0636 1.6887 1.3775 8.6854 4.3959 2.7962 3.1953 3.9767 1.3807 9.9333 4.6884 2.0079 20.6794 14.2307 8.6827 4.3566 5.8191 6.6256 6.7144 7.1407 8.0759 0.5743 1.1634 0.2231 0.4044 3.4057 2.3053 13.6471 6.9701 9.0039 9.8637 5.9393 2.9251 9.5423 19.1588 7.2739 9.6749 0.8085 14.4294 36.3337 39.7859 28.7288 10.6955 78.6898 10.3818 5.2850 4.6318 18.6723 151.3902 41.5598 10.3482 0.2168 209.7907 116.9977 4.7878 16.2586 37.6989 19.9848 111.7720 17.0013 68.2655 21.9128 10.0868 414.7502 410.0394 96.5875 67.3945 7.7103 1.0258 0.0284 15.5223 406.8858 -0.02 0.03 -0.01 -0.05 0.08 -0.04 -0.10 0.16 -0.08 -0.00 0.01 0.00 -0.03 0.04 -0.02 0.04 -0.05 0.03 0.05 -0.07 0.04 0.00 0.01 0.01 0.08 -0.11 0.07 0.23 -0.29 -0.37 -0.31 0.45 -0.18 0.03 -0.07 0.52 0.01 0.00 0.04 0.01 -0.02 -0.01 -0.02 -0.02 -0.02 0.04 -0.05 -0.01 -0.01 0.02 0.01 0.03 -0.05 0.04 -0.04 0.08 -0.03 0.06 -0.09 0.04 0.03 -0.05 0.02 0.06 -0.11 0.05 -0.00 -0.01 -0.01 0.01 -0.02 0.00 -0.03 0.05 -0.03 -0.04 0.05 -0.04 -0.01 -0.00 -0.02 -0.07 0.10 -0.07 0.26 -0.44 -0.30 -0.22 0.31 -0.11 0.15 -0.17 0.57 -0.03 -0.00 -0.06 -0.02 0.04 0.01 0.05 0.03 0.02 -0.07 0.08 0.02 0.01 -0.03 -0.01 -0.04 0.06 -0.06 0.06 -0.12 0.04 -0.02 0.01 -0.05 -0.07 0.11 -0.06 -0.17 0.27 -0.15 -0.02 0.02 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