Gaussian 16 GINC-IRENE3704 ZOUBRITL MeQHBMe2_ESP ES64L-G16RevC.01 9-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(ReadFC,maxstep=1) wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,CHelpG) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.88459999999999 AuxInfo=1/0/N:12,16,8,1,3,7,6,5,4/E:(1,2)/CRV:4.3,5.3,7.2,8.2/rA:19nC3HC3NN2N2BCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s12;s7;s16;s16;s16;/rC:2.5813,1.6377,1.1633;2.5006,2.1087,2.1293;3.1984,.4705,.7483;2.0337,2.1695,.0621;2.2798,1.3874,-1.0074;2.9716,.379,-.606;4.003,-.5742,1.5665;1.2254,3.3658,-.0776;1.3541,3.7466,-1.0888;.1734,3.135,.095;1.5622,4.1124,.6402;4.2882,-.3277,3.0951;3.6607,.4242,3.5807;4.2388,-1.2559,3.6737;5.3293,.0167,3.1785;4.5243,-1.8782,.8674;3.745,-2.6431,1.0056;4.6691,-1.7757,-.21;5.4307,-2.28,1.3303; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBMe2_ESP.log nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBMe2/Reactant/MeQHBMe2_ chk=MeQHBMe2_ESP.chk # opt=(ReadFC,maxstep=1) wb97xd/genECP scrf=(solvent=toluene,pcm) nosy 1/6=300,8=1,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=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=2,14=-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=1,18=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 MeQHBMe2_ESP Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBMe2_ESP.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. 0.00011 0.00047 0.00107 0.00488 0.00843 0.00982 0.01465 0.01751 0.03958 0.04030 0.05147 0.05196 0.05385 0.05991 0.06016 0.06363 0.09758 0.09923 0.10397 0.10499 0.10833 0.10905 0.11388 0.13410 0.13767 0.14653 0.15811 0.16408 0.17846 0.19156 0.21375 0.25442 0.25936 0.27351 0.28641 0.32802 0.32964 0.33749 0.33914 0.34128 0.34241 0.34551 0.34843 0.35088 0.35745 0.37621 0.38175 0.42688 0.43984 0.54593 0.59013 Linear search 1 2 0.00026639 0.00000005 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 2.03660 2.61541 2.53201 2.60074 2.93253 2.54674 2.74101 2.43227 2.97508 2.96447 2.05633 2.06133 2.05796 2.06584 2.06904 2.07823 2.07989 2.06337 2.06769 2.30596 2.13248 1.84475 1.85215 2.26639 2.16464 1.92546 2.25782 2.09896 1.88108 1.92133 2.09493 2.09082 2.09742 1.88829 1.92597 1.90665 1.91253 1.91353 1.91663 2.02080 1.95219 1.86943 1.89913 1.86944 1.84230 1.86137 1.98861 1.97356 1.85775 1.85272 1.91983 -3.13942 -0.00109 -0.00144 3.13689 3.14117 -0.04769 0.00275 3.09707 -0.00038 -3.13896 -0.06804 3.06838 3.06977 -0.07699 -0.00305 -3.10234 2.67597 -1.51501 0.59378 -0.51695 1.57526 -2.59913 0.00206 0.30250 2.49149 -1.78107 -2.83390 -0.64491 1.36571 -1.60041 0.44386 2.65299 1.53600 -2.70292 -0.49378 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00006 0.00000 0.00006 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00005 0.00013 -0.00008 0.00002 -0.00005 0.00003 -0.00006 0.00002 0.00001 -0.00000 -0.00001 0.00003 0.00003 0.00006 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00030 -0.00025 -0.00026 -0.00021 0.00002 -0.00000 -0.00016 -0.00016 -0.00015 -0.00013 -0.00012 -0.00012 -0.00002 0.00048 0.00058 0.00064 0.00042 0.00053 0.00058 -0.00021 -0.00023 -0.00017 -0.00015 -0.00018 -0.00012 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00006 0.00000 0.00006 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00005 0.00013 -0.00008 0.00002 -0.00005 0.00003 -0.00006 0.00002 0.00001 -0.00000 -0.00001 0.00003 0.00003 0.00006 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00030 -0.00025 -0.00026 -0.00021 0.00002 -0.00000 -0.00016 -0.00016 -0.00015 -0.00013 -0.00012 -0.00012 -0.00002 0.00048 0.00058 0.00064 0.00042 0.00053 0.00058 -0.00021 -0.00023 -0.00017 -0.00015 -0.00018 -0.00012 2.03660 2.61541 2.53201 2.60073 2.93254 2.54673 2.74101 2.43228 2.97508 2.96445 2.05633 2.06133 2.05796 2.06585 2.06903 2.07823 2.07990 2.06337 2.06768 2.30594 2.13248 1.84475 1.85215 2.26637 2.16466 1.92546 2.25783 2.09896 1.88109 1.92133 2.09487 2.09083 2.09748 1.88828 1.92597 1.90665 1.91253 1.91353 1.91663 2.02075 1.95232 1.86935 1.89915 1.86939 1.84233 1.86131 1.98863 1.97357 1.85775 1.85271 1.91985 -3.13939 -0.00103 -0.00144 3.13693 3.14113 -0.04770 0.00273 3.09709 -0.00037 -3.13897 -0.06834 3.06813 3.06951 -0.07720 -0.00303 -3.10234 2.67581 -1.51516 0.59363 -0.51707 1.57514 -2.59925 0.00204 0.30297 2.49207 -1.78044 -2.83348 -0.64439 1.36629 -1.60062 0.44362 2.65283 1.53585 -2.70310 -0.49389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.001113 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.980844e-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 3 3 4 4 5 7 7 8 8 8 12 12 12 16 16 16 2 3 4 6 7 5 8 6 12 16 9 10 11 13 14 15 17 18 19 1.0777 1.384 1.3399 1.3763 1.5518 1.3477 1.4505 1.2871 1.5743 1.5687 1.0882 1.0908 1.089 1.0932 1.0949 1.0998 1.1006 1.0919 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 13 13 14 7 7 7 17 17 18 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 3 4 4 6 7 7 5 8 8 6 5 12 16 16 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 132.1215 122.182 105.6961 106.1205 129.8543 124.0249 110.321 129.3638 120.2615 107.7779 110.0841 120.0305 119.7954 120.1734 108.1909 110.3497 109.2431 109.5796 109.6373 109.8149 115.7833 111.8524 107.1107 108.812 107.1112 105.5562 106.6485 113.9388 113.0765 106.4413 106.1532 109.998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 16 16 16 3 3 3 12 12 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 16 16 16 16 16 6 7 6 7 5 8 5 8 5 5 12 16 12 16 6 6 9 10 11 9 10 11 3 13 14 15 13 14 15 17 18 19 17 18 -179.8757 -0.0624 -0.0828 179.7305 179.9758 -2.7323 0.1573 177.4492 -0.0218 -179.8489 -3.8986 175.805 175.885 -4.4114 -0.1748 -177.751 153.3216 -86.8036 34.0212 -29.6188 90.256 -148.9192 0.1178 17.3317 142.7516 -102.0481 -162.3707 -36.9508 78.2495 -91.6966 25.4311 152.0054 88.0065 -154.8658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 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 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0.000000 1.077723 0.000000 1.384014 2.253400 0.000000 1.339883 2.120137 2.171210 0.000000 2.205835 3.226178 2.183410 1.347677 0.000000 2.206198 3.270446 1.376254 2.128873 1.287100 0.000000 2.660146 3.125984 1.551826 3.697205 3.666410 2.586952 0.000000 2.522784 2.841970 3.599668 1.450478 2.427000 3.499911 5.093278 0.000000 3.320418 3.788584 4.184383 2.067236 2.535567 3.766929 5.721552 1.088164 0.000000 3.030062 3.256947 4.083810 2.096225 2.950675 3.989658 5.530798 1.090807 1.780312 0.000000 2.726914 2.666985 3.994014 2.081121 3.264209 4.180612 5.364640 1.089024 1.779486 1.783591 0.000000 3.241650 3.172447 2.707781 4.529670 4.879144 3.991376 1.574343 5.752268 6.535560 6.158177 5.759514 0.000000 2.912252 2.507895 2.870201 4.251263 4.887254 4.243272 2.273950 5.288290 6.177533 5.626691 5.162571 1.093195 0.000000 4.174013 4.089845 3.552560 5.444216 5.721693 4.753400 2.227228 6.671775 7.485142 6.972443 6.721942 1.094890 1.779268 0.000000 3.773623 3.671341 3.263807 5.020690 5.357289 4.473555 2.169521 6.217731 6.922691 6.768711 6.116233 1.099751 1.764083 1.747593 0.000000 4.027953 4.645741 2.699704 4.820323 4.383711 3.110746 1.568730 6.266967 6.746443 6.682771 6.686728 2.724358 3.661806 2.888605 3.095166 0.000000 4.439002 5.038946 3.171675 5.194267 4.737536 3.511232 2.159082 6.605208 7.136588 6.853687 7.108783 3.165760 4.005873 3.047460 3.782373 1.100630 0.000000 4.230385 5.026230 2.850702 4.752267 4.043505 2.771460 2.245701 6.189606 6.500506 6.664813 6.711536 3.628341 4.497274 3.941856 3.889781 1.091890 1.756100 0.000000 4.847165 5.337039 3.589785 5.739813 5.370519 4.106855 2.236894 7.179179 7.667397 7.647690 7.503531 2.868948 3.938251 2.821521 2.949754 1.094172 1.754615 1.790696 0.000000 3.8216494 0.9824239 0.7935603 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.88459999999999 AuxInfo=1/0/N:12,16,8,1,3,7,6,5,4/E:(1,2)/CRV:4.3,5.3,7.2,8.2/rA:19nC3HC3NN2N2BCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s12;s7;s16;s16;s16;/rC:2.5813,1.6377,1.1633;2.5006,2.1087,2.1293;3.1984,.4705,.7483;2.0337,2.1695,.0621;2.2798,1.3874,-1.0074;2.9716,.379,-.606;4.003,-.5742,1.5665;1.2254,3.3658,-.0776;1.3541,3.7466,-1.0888;.1734,3.135,.095;1.5622,4.1124,.6402;4.2882,-.3277,3.0951;3.6607,.4242,3.5807;4.2388,-1.2559,3.6737;5.3293,.0167,3.1785;4.5243,-1.8782,.8674;3.745,-2.6431,1.0056;4.6691,-1.7757,-.21;5.4307,-2.28,1.3303; 0.000000 1.077723 0.000000 1.384014 2.253400 0.000000 1.339883 2.120137 2.171210 0.000000 2.205835 3.226178 2.183410 1.347677 0.000000 2.206198 3.270446 1.376254 2.128873 1.287100 0.000000 2.660146 3.125984 1.551826 3.697205 3.666410 2.586952 0.000000 2.522784 2.841970 3.599668 1.450478 2.427000 3.499911 5.093278 0.000000 3.320418 3.788584 4.184383 2.067236 2.535567 3.766929 5.721552 1.088164 0.000000 3.030062 3.256947 4.083810 2.096225 2.950675 3.989658 5.530798 1.090807 1.780312 0.000000 2.726914 2.666985 3.994014 2.081121 3.264209 4.180612 5.364640 1.089024 1.779486 1.783591 0.000000 3.241650 3.172447 2.707781 4.529670 4.879144 3.991376 1.574343 5.752268 6.535560 6.158177 5.759514 0.000000 2.912252 2.507895 2.870201 4.251263 4.887254 4.243272 2.273950 5.288290 6.177533 5.626691 5.162571 1.093195 0.000000 4.174013 4.089845 3.552560 5.444216 5.721693 4.753400 2.227228 6.671775 7.485142 6.972443 6.721942 1.094890 1.779268 0.000000 3.773623 3.671341 3.263807 5.020690 5.357289 4.473555 2.169521 6.217731 6.922691 6.768711 6.116233 1.099751 1.764083 1.747593 0.000000 4.027953 4.645741 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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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 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|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 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88458 0.19217 0.22512 0.22209 0.76209 0.46870 0.51268 0.49220 0.45659 0.28678 0.21338 0.16902 0.04903 0.03027 0.12152 0.05355 0.01648 0.01483 0.02455 0.01325 0.00789 0.26942 0.47860 0.03271 -0.06386 0.00552 0.00639 0.01367 1.10446 0.88467 0.19959 0.22414 0.20962 0.75804 0.49291 0.52305 0.49446 0.48834 0.34351 0.24108 0.12144 0.10722 0.04038 0.02962 0.06132 0.02373 0.01532 0.01834 0.00742 0.00885 1.09538 0.89598 0.27689 0.26221 0.25077 0.86954 0.63073 0.60452 0.58289 0.60634 0.46539 0.36375 0.27157 -0.24961 -0.05048 -0.07437 -0.09254 0.01190 0.01078 0.01532 0.00697 0.00668 1.09595 0.89542 0.23436 0.21979 0.27826 0.93547 0.54293 0.52135 0.62695 0.80543 0.35014 0.20282 0.28670 -0.14356 0.03045 0.03964 0.07328 0.01083 0.01047 0.01931 0.01004 0.00869 1.09582 0.89549 0.21882 0.25875 0.26941 0.91626 0.51311 0.58572 0.60998 0.79002 0.35109 0.32733 0.29909 -0.03900 0.01526 -0.01491 -0.03253 0.01281 0.00638 0.00918 0.00957 0.01027 1.13272 0.85416 0.08138 0.17083 0.20531 0.66207 0.19489 0.35994 0.42470 0.28559 0.04852 0.03625 0.02643 0.05646 0.00378 -0.03252 -0.07063 0.02867 0.01950 0.03428 0.01666 0.01736 1.10433 0.88496 0.21426 0.19149 0.23402 0.73953 0.51762 0.47366 0.55217 0.48263 0.27797 0.18328 0.34276 0.10008 0.00849 0.00751 -0.00380 0.01229 0.00397 0.01021 0.01612 0.01601 0.27006 0.46969 0.03165 0.00153 0.00440 0.00481 0.01277 0.27108 0.47692 0.02349 -0.00847 0.01279 0.00368 0.00535 0.27102 0.48039 0.04708 0.00105 0.00499 0.00862 0.00854 1.10421 0.88494 0.20947 0.21208 0.22960 0.72256 0.49960 0.50136 0.54241 0.52027 0.37492 0.36315 0.35713 0.08662 -0.00482 -0.00434 -0.03522 0.00558 0.00281 0.01002 0.00676 0.00538 0.27024 0.48525 0.08439 0.00371 0.00775 0.00859 0.00775 0.26729 0.47976 0.06433 0.00331 0.00526 0.01055 0.00836 0.26311 0.48405 0.04646 -0.01267 0.01200 0.00598 0.00684 1.10419 0.88495 0.20937 0.22388 0.21911 0.72261 0.49983 0.53163 0.51598 0.51969 0.35180 0.37539 0.36183 0.14271 0.01594 -0.04180 -0.00689 0.01104 0.00431 0.00380 0.00260 0.00876 0.26243 0.48582 0.04277 0.00400 0.00894 0.01037 0.00570 0.26837 0.47235 0.05585 0.02072 0.00505 0.00610 0.01314 0.26852 0.48273 0.06931 0.01460 0.01040 0.00718 0.00641 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H C N N N B C H H H C H H H C H H H -0.321177 0.257547 -0.397488 0.239373 -0.054721 -0.107919 0.443628 -0.369538 0.205091 0.215161 0.178316 -0.594488 0.132321 0.161133 0.194236 -0.660718 0.179983 0.158411 0.140849 -0.00000 alpha 29 30 31 32 33 34 35 36 37 38 O O O O O V V V V V -0.397193 -0.395508 -0.381966 -0.357262 -0.349495 0.027884 0.036770 0.048293 0.051450 0.061022 1.426275 1.411349 1.652084 2.091117 1.352287 1.070981 0.141332 0.145956 1.232350 0.148616 3.840247835001D+02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6246 3.8185 3.6013 5.4945 -61.0405 -40.2241 -56.6230 4.7039 9.5991 3.4343 -8.4113 12.4051 -3.9938 4.7039 9.5991 3.4343 -521.5821 -59.2121 -115.8019 -151.0813 -30.3941 -12.5301 -173.0339 -34.8107 -31.2781 7.3755 -3600.4228 -912.2148 -808.5305 -42.4920 -425.8517 23.0469 71.4787 -520.4709 79.0179 -769.9962 -742.6707 -290.6230 34.3700 -149.4435 -14.7258 0 -385.6235758 2.587E-9 2.733E-6 -6.2536025,9.2228821,-2.9692795,3.4972583,7.1367249,2.5532959 C01 [X(C5H10B1N3)] -0.6391638 1.5023287 1.4168526 -0.000002093 -0.000000693 -0.000001572 0.000003329 0.000000281 -0.000001209 0.000001593 -0.000000640 -0.000003242 -0.000004810 0.000000006 -0.000001877 -0.000002356 0.000000768 0.000003897 -0.000000679 -0.000004482 0.000003617 0.000002266 -0.000006229 -0.000000066 -0.000003854 -0.000000474 0.000001013 -0.000003590 -0.000003178 -0.000000094 -0.000002838 -0.000000373 0.000002391 -0.000001617 0.000000227 -0.000000111 0.000003580 -0.000002651 0.000000104 0.000003347 0.000005533 -0.000000834 0.000005522 0.000005367 0.000001026 0.000002551 0.000003273 -0.000003695 0.000003934 0.000003954 -0.000001174 -0.000001495 0.000000799 0.000002107 -0.000003528 -0.000002049 0.000000045 0.000000737 0.000000561 -0.000000327 112.88459999999999 AuxInfo=1/0/N:12,16,8,1,3,7,6,5,4/E:(1,2)/CRV:4.3,5.3,7.2,8.2/rA:19nC3HC3NN2N2BCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s12;s7;s16;s16;s16;/rC:2.5813,1.6377,1.1633;2.5006,2.1087,2.1293;3.1984,.4705,.7483;2.0337,2.1695,.0621;2.2798,1.3874,-1.0074;2.9716,.379,-.606;4.003,-.5742,1.5665;1.2254,3.3658,-.0776;1.3541,3.7466,-1.0888;.1734,3.135,.095;1.5622,4.1124,.6402;4.2882,-.3277,3.0951;3.6607,.4242,3.5807;4.2388,-1.2559,3.6737;5.3293,.0167,3.1785;4.5243,-1.8782,.8674;3.745,-2.6431,1.0056;4.6691,-1.7757,-.21;5.4307,-2.28,1.3303; Gaussian 16 9-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 0 0 0 0 0 112.88459999999999 AuxInfo=1/0/N:12,16,8,1,3,7,6,5,4/E:(1,2)/CRV:4.3,5.3,7.2,8.2/rA:19nC3HC3NN2N2BCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s12;s7;s16;s16;s16;/rC:2.5813,1.6377,1.1633;2.5006,2.1087,2.1293;3.1984,.4705,.7483;2.0337,2.1695,.0621;2.2798,1.3874,-1.0074;2.9716,.379,-.606;4.003,-.5742,1.5665;1.2254,3.3658,-.0776;1.3541,3.7466,-1.0888;.1734,3.135,.095;1.5622,4.1124,.6402;4.2882,-.3277,3.0951;3.6607,.4242,3.5807;4.2388,-1.2559,3.6737;5.3293,.0167,3.1785;4.5243,-1.8782,.8674;3.745,-2.6431,1.0056;4.6691,-1.7757,-.21;5.4307,-2.28,1.3303; nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBMe2/Reactant/MeQHBMe2_ chk=MeQHBMe2_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 MeQHBMe2_NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBMe2_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 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 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 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0.000000 1.077723 0.000000 1.384014 2.253400 0.000000 1.339883 2.120137 2.171210 0.000000 2.205835 3.226178 2.183410 1.347677 0.000000 2.206198 3.270446 1.376254 2.128873 1.287100 0.000000 2.660146 3.125984 1.551826 3.697205 3.666410 2.586952 0.000000 2.522784 2.841970 3.599668 1.450478 2.427000 3.499911 5.093278 0.000000 3.320418 3.788584 4.184383 2.067236 2.535567 3.766929 5.721552 1.088164 0.000000 3.030062 3.256947 4.083810 2.096225 2.950675 3.989658 5.530798 1.090807 1.780312 0.000000 2.726914 2.666985 3.994014 2.081121 3.264209 4.180612 5.364640 1.089024 1.779486 1.783591 0.000000 3.241650 3.172447 2.707781 4.529670 4.879144 3.991376 1.574343 5.752268 6.535560 6.158177 5.759514 0.000000 2.912252 2.507895 2.870201 4.251263 4.887254 4.243272 2.273950 5.288290 6.177533 5.626691 5.162571 1.093195 0.000000 4.174013 4.089845 3.552560 5.444216 5.721693 4.753400 2.227228 6.671775 7.485142 6.972443 6.721942 1.094890 1.779268 0.000000 3.773623 3.671341 3.263807 5.020690 5.357289 4.473555 2.169521 6.217731 6.922691 6.768711 6.116233 1.099751 1.764083 1.747593 0.000000 4.027953 4.645741 2.699704 4.820323 4.383711 3.110746 1.568730 6.266967 6.746443 6.682771 6.686728 2.724358 3.661806 2.888605 3.095166 0.000000 4.439002 5.038946 3.171675 5.194267 4.737536 3.511232 2.159082 6.605208 7.136588 6.853687 7.108783 3.165760 4.005873 3.047460 3.782373 1.100630 0.000000 4.230385 5.026230 2.850702 4.752267 4.043505 2.771460 2.245701 6.189606 6.500506 6.664813 6.711536 3.628341 4.497274 3.941856 3.889781 1.091890 1.756100 0.000000 4.847165 5.337039 3.589785 5.739813 5.370519 4.106855 2.236894 7.179179 7.667397 7.647690 7.503531 2.868948 3.938251 2.821521 2.949754 1.094172 1.754615 1.790696 0.000000 3.8216494 0.9824239 0.7935603 1 -385.623575833 PT1257.700S Tue Mar 9 12:10:28 2021 -10.29083 -10.25226 -10.24338 -6.84409 -1.21529 -1.02963 -0.91177 -0.84454 -0.80800 -0.77162 -0.72944 -0.68941 -0.63348 -0.59519 -0.55833 -0.53910 -0.51632 -0.51337 -0.50296 -0.48930 -0.46771 -0.46120 -0.43927 -0.39719 -0.39551 -0.38197 -0.35726 -0.34949 0.02788 0.03677 0.04829 0.05145 0.06102 0.06872 0.07236 0.07737 0.08236 0.09025 0.09841 0.10280 0.10829 0.11300 0.12019 0.12683 0.14291 0.14507 0.15550 0.15583 0.16226 0.17329 0.17483 0.17992 0.18498 0.19004 0.19480 0.19613 0.20226 0.20276 0.20886 0.21263 0.22469 0.22597 0.23111 0.23624 0.24264 0.24387 0.25208 0.25837 0.26299 0.26447 0.27273 0.27360 0.28792 0.30503 0.31302 0.31602 0.32095 0.32966 0.33287 0.33670 0.35272 0.36826 0.37548 0.38460 0.38937 0.39838 0.40589 0.41415 0.42146 0.42695 0.44296 0.46860 0.47777 0.50147 0.50699 0.52973 0.54146 0.54805 0.56016 0.57107 0.57967 0.58661 0.59994 0.62871 0.63353 0.63668 0.66601 0.67215 0.69524 0.71977 0.72530 0.73081 0.73972 0.74274 0.75838 0.76259 0.77202 0.78529 0.78739 0.81232 0.84145 0.85143 0.86701 0.88535 0.89740 0.91426 0.92895 0.93625 0.94467 0.95783 0.97230 0.98579 1.00242 1.03188 1.03378 1.06016 1.08205 1.11738 1.12537 1.15367 1.17746 1.21824 1.23484 1.25544 1.29059 1.36403 1.37275 1.37437 1.39915 1.42866 1.44500 1.46952 1.50355 1.53566 1.53863 1.55873 1.56638 1.60068 1.61414 1.61854 1.64342 1.64968 1.66433 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1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88458 0.19217 0.22512 0.22209 0.76209 0.46870 0.51268 0.49220 0.45659 0.28678 0.21338 0.16902 0.04903 0.03027 0.12152 0.05355 0.01648 0.01483 0.02455 0.01325 0.00789 0.26942 0.47860 0.03271 -0.06386 0.00552 0.00639 0.01367 1.10446 0.88467 0.19959 0.22414 0.20962 0.75804 0.49291 0.52305 0.49446 0.48834 0.34351 0.24108 0.12144 0.10722 0.04038 0.02962 0.06132 0.02373 0.01532 0.01834 0.00742 0.00885 1.09538 0.89598 0.27689 0.26221 0.25077 0.86954 0.63073 0.60452 0.58289 0.60634 0.46539 0.36375 0.27157 -0.24961 -0.05048 -0.07437 -0.09254 0.01190 0.01078 0.01532 0.00697 0.00668 1.09595 0.89542 0.23436 0.21979 0.27826 0.93547 0.54293 0.52135 0.62695 0.80543 0.35014 0.20282 0.28670 -0.14356 0.03045 0.03964 0.07328 0.01083 0.01047 0.01931 0.01004 0.00869 1.09582 0.89549 0.21882 0.25875 0.26941 0.91626 0.51311 0.58572 0.60998 0.79002 0.35109 0.32733 0.29909 -0.03900 0.01526 -0.01491 -0.03253 0.01281 0.00638 0.00918 0.00957 0.01027 1.13272 0.85416 0.08138 0.17083 0.20531 0.66207 0.19489 0.35994 0.42470 0.28559 0.04852 0.03625 0.02643 0.05646 0.00378 -0.03252 -0.07063 0.02867 0.01950 0.03428 0.01666 0.01736 1.10433 0.88496 0.21426 0.19149 0.23402 0.73953 0.51762 0.47366 0.55217 0.48263 0.27797 0.18328 0.34276 0.10008 0.00849 0.00751 -0.00380 0.01229 0.00397 0.01021 0.01612 0.01601 0.27006 0.46969 0.03165 0.00153 0.00440 0.00481 0.01277 0.27108 0.47692 0.02349 -0.00847 0.01279 0.00368 0.00535 0.27102 0.48039 0.04708 0.00105 0.00499 0.00862 0.00854 1.10421 0.88494 0.20947 0.21208 0.22960 0.72256 0.49960 0.50136 0.54241 0.52027 0.37492 0.36315 0.35713 0.08662 -0.00482 -0.00434 -0.03522 0.00558 0.00281 0.01002 0.00676 0.00538 0.27024 0.48525 0.08439 0.00371 0.00775 0.00859 0.00775 0.26729 0.47976 0.06433 0.00331 0.00526 0.01055 0.00836 0.26311 0.48405 0.04646 -0.01267 0.01200 0.00598 0.00684 1.10419 0.88495 0.20937 0.22388 0.21911 0.72261 0.49983 0.53163 0.51598 0.51969 0.35180 0.37539 0.36183 0.14271 0.01594 -0.04180 -0.00689 0.01104 0.00431 0.00380 0.00260 0.00876 0.26243 0.48582 0.04277 0.00400 0.00894 0.01037 0.00570 0.26837 0.47235 0.05585 0.02072 0.00505 0.00610 0.01314 0.26852 0.48273 0.06931 0.01460 0.01040 0.00718 0.00641 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H C N N N B C H H H C H H H C H H H -0.321177 0.257547 -0.397488 0.239373 -0.054721 -0.107919 0.443628 -0.369538 0.205091 0.215161 0.178316 -0.594488 0.132321 0.161133 0.194236 -0.660718 0.179983 0.158411 0.140849 -0.00000 alpha 29 30 31 32 33 34 35 36 37 38 O O O O O V V V V V -0.397193 -0.395508 -0.381966 -0.357262 -0.349495 0.027884 0.036770 0.048293 0.051450 0.061022 1.426275 1.411349 1.652084 2.091117 1.352287 1.070981 0.141332 0.145956 1.232350 0.148616 3.840247835001D+02 -1.6246 3.8185 3.6013 5.4945 -61.0405 -40.2241 -56.6230 4.7039 9.5991 3.4343 -8.4113 12.4051 -3.9938 4.7039 9.5991 3.4343 -521.5821 -59.2121 -115.8019 -151.0813 -30.3941 -12.5301 -173.0339 -34.8107 -31.2781 7.3755 -3600.4228 -912.2148 -808.5305 -42.4920 -425.8517 23.0469 71.4787 -520.4709 79.0179 -769.9962 -742.6707 -290.6230 34.3700 -149.4435 -14.7258 GINC-IRENE3704 ZOUBRITL 2021-03-09T00:00:00.000 0 MeQHBMe2_NBO 0 1 Version=ES64L-G16RevC.01 HF=-385.6235758 RMSD=2.592e-09 Dipole=-0.6391638,1.5023287,1.4168526 Quadrupole=-6.2536025,9.2228821,-2.9692795,3.4972583,7.1367249,2.5532959 PG=C01 [X(C5H10B1N3)] 0 2.5812757257 1.6377049698 1.1633201039 0 2.500555419 2.1086518813 2.129333035 0 3.1984103407 0.4704806064 0.7483177358 0 2.0337235975 2.1695397892 0.0621270945 0 2.2797614396 1.3873928057 -1.0074263082 0 2.9716324826 0.3790137004 -0.6060380825 0 4.0029826806 -0.5742067683 1.5665200101 0 1.2254340853 3.3658002361 -0.0775742035 0 1.3541267743 3.746562088 -1.0887908194 0 0.1733769177 3.1350380233 0.0950079921 0 1.5621879205 4.1123536494 0.6402201574 0 4.2882154473 -0.3277484998 3.0950671294 0 3.6607017018 0.4242445455 3.5806669454 0 4.2387573011 -1.2559311528 3.6737000247 0 5.3292893882 0.0167118108 3.1785209154 0 4.5242610813 -1.8782085939 0.8674039918 0 3.7450319782 -2.6431266649 1.0055663246 0 4.6691006584 -1.7756838947 -0.2099694147 0 5.4306647504 -2.2799625315 1.3302628082 Gaussian 16 GINC-IRENE3522 ZOUBRITL MeQHBMe2 ES64L-G16RevC.01 2-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=300 112.88459999999999 0 1 AuxInfo=1/0/N:12,16,8,1,3,7,6,5,4/E:(1,2)/CRV:4.3,5.3,7.2,8.2/rA:19nC3HC3NN2N2BCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s12;s7;s16;s16;s16;/rC:2.5968,1.6429,1.1574;2.539,2.1277,2.1184;3.1838,.4579,.7497;2.0411,2.1697,.0578;2.2574,1.3683,-1.0049;2.9344,.352,-.5997;3.9763,-.5939,1.5712;1.2856,3.3989,-.0916;1.7358,3.961,-.9071;.2459,3.1753,-.3322;1.3373,3.9825,.8275;4.2937,-.3305,3.0905;3.4366,-.0686,3.7165;4.822,-1.1726,3.5491;4.9948,.5157,3.1319;4.4538,-1.9204,.8837;3.8794,-2.7386,1.3443;4.2477,-1.963,-.1877;5.508,-2.1456,1.0714; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBMe2_restart.log nprocshared=64 mem=30GB chk=MeQHBMe2_restart.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 MeQHBMe2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 3 4 4 5 7 7 8 8 8 12 12 12 16 16 16 2 3 4 6 7 5 8 6 12 16 9 10 11 13 14 15 17 18 19 1.0779 1.3839 1.34 1.3764 1.5521 1.3485 1.4505 1.2866 1.5742 1.5686 1.0879 1.0904 1.09 1.0932 1.0949 1.0998 1.1006 1.0919 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 13 13 14 7 7 7 17 17 18 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 3 4 4 6 7 7 5 8 8 6 5 12 16 16 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 132.1084 122.1783 105.7133 106.1314 129.8619 124.0067 110.2754 129.3248 120.3969 107.7989 110.081 120.0221 119.7713 120.2062 107.4297 110.2186 110.0094 109.5836 109.6167 109.9431 115.769 111.8946 107.0742 108.8283 107.0903 105.5675 106.6371 113.9298 113.0841 106.45 106.1434 110.0108 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 16 16 16 3 3 3 12 12 12 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 16 16 16 16 16 16 6 7 6 7 5 8 5 8 5 5 12 16 12 16 6 6 9 10 11 9 10 11 3 13 14 15 13 14 15 17 18 19 17 18 19 179.9847 0.014 0.006 -179.9647 -179.9924 -0.6257 -0.0111 179.3556 0.0013 179.9741 -4.3003 175.4629 175.7337 -4.5031 0.0121 -179.4199 128.2363 -112.4226 8.9736 -52.4524 66.8887 -171.7151 -0.008 52.2797 177.7473 -67.0381 -127.4824 -2.0148 113.1997 -112.3753 4.7507 131.3416 67.3875 -175.4865 -48.8956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00042 0.00114 0.00586 0.00826 0.01471 0.01756 0.02199 0.04017 0.05280 0.05451 0.05984 0.06124 0.07175 0.07845 0.07957 0.12160 0.13110 0.15455 0.15625 0.15941 0.16020 0.16071 0.16116 0.17122 0.19117 0.21016 0.24197 0.24422 0.25201 0.25759 0.26084 0.26369 0.27464 0.33508 0.33742 0.34209 0.34255 0.34565 0.34804 0.35126 0.35241 0.35429 0.36253 0.37822 0.38657 0.45790 0.48381 0.53258 0.57447 0.67607 -1.06608484e-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 A32 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 2.03660 2.61541 2.53201 2.60074 2.93253 2.54674 2.74101 2.43227 2.97508 2.96447 2.05633 2.06133 2.05796 2.06584 2.06904 2.07823 2.07989 2.06337 2.06769 2.30596 2.13248 1.84475 1.85215 2.26639 2.16464 1.92546 2.25782 2.09896 1.88108 1.92133 2.09493 2.09082 2.09742 1.88829 1.92597 1.90665 1.91253 1.91353 1.91663 2.02080 1.95219 1.86943 1.89913 1.86944 1.84230 1.86137 1.98861 1.97356 1.85775 1.85272 1.91983 -3.13942 -0.00109 -0.00144 3.13689 3.14117 -0.04769 0.00275 3.09707 -0.00038 -3.13896 -0.06804 3.06838 3.06977 -0.07699 -0.00305 -3.10234 2.67597 -1.51501 0.59378 -0.51695 1.57526 -2.59913 0.00206 0.30250 2.49149 -1.78107 -2.83390 -0.64491 1.36571 -1.60041 0.44386 2.65299 1.53600 -2.70292 -0.49378 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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-0.00022 -0.00021 -0.00020 -0.00002 -0.00017 -0.00030 -0.00031 -0.00034 -0.00011 -0.00012 -0.00015 0.00001 0.00031 0.00037 0.00036 0.00030 0.00036 0.00034 -0.00008 -0.00008 -0.00008 -0.00007 -0.00007 -0.00007 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00004 0.00001 0.00002 0.00003 -0.00001 -0.00009 0.00000 0.00008 -0.00003 0.00006 -0.00001 0.00000 -0.00002 -0.00001 -0.00006 0.00006 0.00002 0.00002 -0.00004 0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00000 0.00001 0.00011 0.00010 0.00001 0.00001 -0.00012 -0.00025 -0.00004 -0.00017 0.00002 0.00003 0.00005 0.00008 0.00005 0.00007 0.00005 0.00017 0.00004 0.00006 0.00009 -0.00010 -0.00008 -0.00006 -0.00004 0.00009 0.00011 0.00017 0.00007 0.00008 0.00014 -0.00008 -0.00008 -0.00007 -0.00006 -0.00005 -0.00004 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 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1.86937 1.89914 1.86940 1.84233 1.86135 1.98862 1.97355 1.85776 1.85272 1.91984 -3.13942 -0.00107 -0.00145 3.13690 3.14114 -0.04767 0.00272 3.09709 -0.00036 -3.13895 -0.06823 3.06823 3.06961 -0.07712 -0.00302 -3.10234 2.67571 -1.51526 0.59352 -0.51716 1.57506 -2.59934 0.00202 0.30290 2.49197 -1.78055 -2.83354 -0.64447 1.36620 -1.60058 0.44369 2.65285 1.53588 -2.70304 -0.49389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000922 0.000223 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.350953e-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 3 3 4 4 5 7 7 8 8 8 12 12 12 16 16 16 2 3 4 6 7 5 8 6 12 16 9 10 11 13 14 15 17 18 19 1.0777 1.384 1.3399 1.3763 1.5518 1.3477 1.4505 1.2871 1.5743 1.5687 1.0882 1.0908 1.089 1.0932 1.0949 1.0998 1.1006 1.0919 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 13 13 14 7 7 7 17 17 18 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 3 4 4 6 7 7 5 8 8 6 5 12 16 16 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 132.1215 122.182 105.6961 106.1205 129.8543 124.0249 110.321 129.3638 120.2615 107.7779 110.0841 120.0305 119.7954 120.1734 108.1909 110.3497 109.2431 109.5796 109.6373 109.8149 115.7833 111.8524 107.1107 108.812 107.1112 105.5562 106.6485 113.9388 113.0765 106.4413 106.1532 109.998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 16 16 16 3 3 3 12 12 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 16 16 16 16 16 6 7 6 7 5 8 5 8 5 5 12 16 12 16 6 6 9 10 11 9 10 11 3 13 14 15 13 14 15 17 18 19 17 18 -179.8757 -0.0624 -0.0828 179.7305 179.9758 -2.7323 0.1573 177.4492 -0.0218 -179.8489 -3.8986 175.805 175.885 -4.4114 -0.1748 -177.751 153.3216 -86.8036 34.0212 -29.6188 90.256 -148.9192 0.1178 17.3317 142.7516 -102.0481 -162.3707 -36.9508 78.2495 -91.6966 25.4311 152.0054 88.0065 -154.8658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 6 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 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 112.88459999999999 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-0.00253 0.00050 0.00100 -0.00126 0.00215 -0.00078 0.00073 0.00061 0.00068 0.00267 0.01045 0.00015 -0.00364 0.00039 -0.00120 -0.00052 0.00246 0.00100 0.00285 -0.00267 -0.00040 0.00041 0.00297 -0.00077 -0.00072 0.00208 -0.00392 0.00010 -0.00568 0.03672 -0.04393 0.00291 -0.00577 -0.01109 0.02532 0.00240 -0.00569 0.00335 -0.00137 0.05793 -0.06847 0.00644 -0.01150 -0.01977 0.06150 0.00672 -0.00755 0.00759 -0.00827 0.02918 -0.02605 0.00899 -0.01222 -0.01372 0.06217 -0.08242 0.18080 -0.01284 0.21814 -0.01269 -0.03306 -0.00861 0.00055 -0.02177 0.14263 -0.59949 1.51985 0.05353 2.14540 -0.00344 0.00225 0.00033 0.00075 -0.00023 0.00179 -0.00218 0.00521 -0.00021 0.00562 0.00402 0.00741 0.00103 -0.00229 -0.00142 -0.00014 -0.00008 -0.00072 -0.00017 0.00008 0.00309 0.00615 -0.00043 -0.00240 0.00129 -0.00187 -0.00159 0.00364 -0.00037 0.00344 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 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 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 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 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 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 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|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 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88458 0.19217 0.22512 0.22209 0.76209 0.46870 0.51268 0.49220 0.45659 0.28678 0.21338 0.16902 0.04903 0.03027 0.12152 0.05355 0.01648 0.01483 0.02455 0.01325 0.00789 0.26942 0.47860 0.03271 -0.06386 0.00552 0.00639 0.01367 1.10446 0.88467 0.19959 0.22414 0.20962 0.75804 0.49291 0.52305 0.49446 0.48834 0.34351 0.24108 0.12144 0.10722 0.04038 0.02962 0.06132 0.02373 0.01532 0.01834 0.00742 0.00885 1.09538 0.89598 0.27689 0.26221 0.25077 0.86954 0.63073 0.60452 0.58289 0.60634 0.46539 0.36375 0.27157 -0.24961 -0.05048 -0.07437 -0.09254 0.01190 0.01078 0.01532 0.00697 0.00668 1.09595 0.89542 0.23436 0.21979 0.27826 0.93547 0.54293 0.52135 0.62695 0.80543 0.35014 0.20282 0.28670 -0.14356 0.03045 0.03964 0.07328 0.01083 0.01047 0.01931 0.01004 0.00869 1.09582 0.89549 0.21882 0.25875 0.26941 0.91626 0.51311 0.58572 0.60998 0.79002 0.35109 0.32733 0.29909 -0.03900 0.01526 -0.01491 -0.03253 0.01281 0.00638 0.00918 0.00957 0.01027 1.13272 0.85416 0.08138 0.17083 0.20531 0.66207 0.19489 0.35994 0.42470 0.28559 0.04852 0.03625 0.02643 0.05646 0.00378 -0.03252 -0.07063 0.02867 0.01950 0.03428 0.01666 0.01736 1.10433 0.88496 0.21426 0.19149 0.23402 0.73953 0.51762 0.47366 0.55217 0.48263 0.27797 0.18328 0.34276 0.10008 0.00849 0.00751 -0.00380 0.01229 0.00397 0.01021 0.01612 0.01601 0.27006 0.46969 0.03165 0.00153 0.00440 0.00481 0.01277 0.27108 0.47692 0.02349 -0.00847 0.01279 0.00368 0.00535 0.27102 0.48039 0.04708 0.00105 0.00499 0.00862 0.00854 1.10421 0.88494 0.20947 0.21208 0.22960 0.72256 0.49960 0.50136 0.54241 0.52027 0.37492 0.36315 0.35713 0.08662 -0.00482 -0.00434 -0.03522 0.00558 0.00281 0.01002 0.00676 0.00538 0.27024 0.48525 0.08439 0.00371 0.00775 0.00859 0.00775 0.26729 0.47976 0.06433 0.00331 0.00526 0.01055 0.00836 0.26311 0.48405 0.04646 -0.01267 0.01200 0.00598 0.00684 1.10419 0.88495 0.20937 0.22388 0.21911 0.72261 0.49983 0.53163 0.51598 0.51969 0.35180 0.37539 0.36183 0.14271 0.01594 -0.04180 -0.00689 0.01104 0.00431 0.00380 0.00260 0.00876 0.26243 0.48582 0.04277 0.00400 0.00894 0.01037 0.00570 0.26837 0.47235 0.05585 0.02072 0.00505 0.00610 0.01314 0.26852 0.48273 0.06931 0.01460 0.01040 0.00718 0.00641 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H C N N N B C H H H C H H H C H H H -0.321177 0.257547 -0.397488 0.239374 -0.054721 -0.107919 0.443628 -0.369538 0.205091 0.215161 0.178316 -0.594488 0.132321 0.161133 0.194236 -0.660718 0.179983 0.158411 0.140849 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 29 30 31 32 33 34 35 36 37 38 O O O O O V V V V V -0.397193 -0.395508 -0.381966 -0.357262 -0.349495 0.027884 0.036770 0.048293 0.051450 0.061022 1.426275 1.411349 1.652084 2.091117 1.352287 1.070981 0.141332 0.145956 1.232350 0.148616 3.840247832535D+02 -1.6246 3.8185 3.6013 5.4945 -61.0405 -40.2241 -56.6230 4.7039 9.5991 3.4343 -8.4113 12.4051 -3.9938 4.7039 9.5991 3.4343 -521.5821 -59.2121 -115.8019 -151.0813 -30.3941 -12.5301 -173.0339 -34.8107 -31.2781 7.3755 -3600.4228 -912.2148 -808.5304 -42.4920 -425.8517 23.0469 71.4787 -520.4709 79.0179 -769.9962 -742.6706 -290.6230 34.3700 -149.4435 -14.7258 0 -385.6235758 8.029E-9 2.734E-6 -6.2536048,9.2228833,-2.9692786,3.4972587,7.136724,2.5532942 C01 [X(C5H10B1N3)] -0.6391641 1.5023289 1.4168523 -0.000002095 -0.000000676 -0.000001577 0.000003334 0.000000283 -0.000001207 0.000001600 -0.000000641 -0.000003218 -0.000004778 -0.000000022 -0.000001911 -0.000002366 0.000000769 0.000003928 -0.000000728 -0.000004474 0.000003594 0.000002266 -0.000006237 -0.000000062 -0.000003847 -0.000000476 0.000001014 -0.000003590 -0.000003176 -0.000000089 -0.000002837 -0.000000372 0.000002388 -0.000001620 0.000000228 -0.000000108 0.000003559 -0.000002657 0.000000109 0.000003345 0.000005532 -0.000000831 0.000005523 0.000005368 0.000001029 0.000002555 0.000003271 -0.000003702 0.000003970 0.000003969 -0.000001184 -0.000001503 0.000000807 0.000002114 -0.000003526 -0.000002054 0.000000045 0.000000737 0.000000558 -0.000000332 112.88459999999999 AuxInfo=1/0/N:12,16,8,1,3,7,6,5,4/E:(1,2)/CRV:4.3,5.3,7.2,8.2/rA:19nC3HC3NN2N2BCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s12;s7;s16;s16;s16;/rC:2.5813,1.6377,1.1633;2.5006,2.1087,2.1293;3.1984,.4705,.7483;2.0337,2.1695,.0621;2.2798,1.3874,-1.0074;2.9716,.379,-.606;4.003,-.5742,1.5665;1.2254,3.3658,-.0776;1.3541,3.7466,-1.0888;.1734,3.135,.095;1.5622,4.1124,.6402;4.2882,-.3277,3.0951;3.6607,.4242,3.5807;4.2388,-1.2559,3.6737;5.3293,.0167,3.1785;4.5243,-1.8782,.8674;3.745,-2.6431,1.0056;4.6691,-1.7757,-.21;5.4307,-2.28,1.3303; Gaussian 16 GINC-IRENE3522 ZOUBRITL MeQHBMe2 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 0 112.88459999999999 AuxInfo=1/0/N:12,16,8,1,3,7,6,5,4/E:(1,2)/CRV:4.3,5.3,7.2,8.2/rA:19nC3HC3NN2N2BCHHHCHHHCHHH/rB:s1;s1;s1;s4;s3s5;s3;s4;s8;s8;s8;s7;s12;s12;s12;s7;s16;s16;s16;/rC:2.5813,1.6377,1.1633;2.5006,2.1087,2.1293;3.1984,.4705,.7483;2.0337,2.1695,.0621;2.2798,1.3874,-1.0074;2.9716,.379,-.606;4.003,-.5742,1.5665;1.2254,3.3658,-.0776;1.3541,3.7466,-1.0888;.1734,3.135,.095;1.5622,4.1124,.6402;4.2882,-.3277,3.0951;3.6607,.4242,3.5807;4.2388,-1.2559,3.6737;5.3293,.0167,3.1785;4.5243,-1.8782,.8674;3.745,-2.6431,1.0056;4.6691,-1.7757,-.21;5.4307,-2.28,1.3303; MeQHBMe2 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 3 3 4 4 5 7 7 8 8 8 12 12 12 16 16 16 2 3 4 6 7 5 8 6 12 16 9 10 11 13 14 15 17 18 19 1.0777 1.384 1.3399 1.3763 1.5518 1.3477 1.4505 1.2871 1.5743 1.5687 1.0882 1.0908 1.089 1.0932 1.0949 1.0998 1.1006 1.0919 1.0942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 13 13 14 7 7 7 17 17 18 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 3 4 4 6 7 7 5 8 8 6 5 12 16 16 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 132.1215 122.182 105.6961 106.1205 129.8543 124.0249 110.321 129.3638 120.2615 107.7779 110.0841 120.0305 119.7954 120.1734 108.1909 110.3497 109.2431 109.5796 109.6373 109.8149 115.7833 111.8524 107.1107 108.812 107.1112 105.5562 106.6485 113.9388 113.0765 106.4413 106.1532 109.998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 16 16 16 3 3 3 12 12 12 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 16 16 16 16 16 16 6 7 6 7 5 8 5 8 5 5 12 16 12 16 6 6 9 10 11 9 10 11 3 13 14 15 13 14 15 17 18 19 17 18 19 -179.8757 -0.0624 -0.0828 179.7305 179.9758 -2.7323 0.1573 177.4492 -0.0218 -179.8489 -3.8986 175.805 175.885 -4.4114 -0.1748 -177.751 153.3216 -86.8036 34.0212 -29.6188 90.256 -148.9192 0.1178 17.3317 142.7516 -102.0481 -162.3707 -36.9508 78.2495 -91.6966 25.4311 152.0054 88.0065 -154.8658 -28.2915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00047 0.00107 0.00488 0.00843 0.00982 0.01465 0.01751 0.03958 0.04030 0.05147 0.05196 0.05385 0.05991 0.06016 0.06363 0.09758 0.09923 0.10397 0.10499 0.10833 0.10905 0.11388 0.13410 0.13767 0.14653 0.15811 0.16408 0.17846 0.19156 0.21375 0.25442 0.25936 0.27351 0.28641 0.32802 0.32964 0.33749 0.33914 0.34128 0.34241 0.34551 0.34843 0.35088 0.35745 0.37621 0.38175 0.42688 0.43984 0.54593 0.59013 Angle between quadratic step and forces= 81.04 degrees. 1 2 0.00026620 0.00000005 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 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 2.03660 2.61541 2.53201 2.60074 2.93253 2.54674 2.74101 2.43227 2.97508 2.96447 2.05633 2.06133 2.05796 2.06584 2.06904 2.07823 2.07989 2.06337 2.06769 2.30596 2.13248 1.84475 1.85215 2.26639 2.16464 1.92546 2.25782 2.09896 1.88108 1.92133 2.09493 2.09082 2.09742 1.88829 1.92597 1.90665 1.91253 1.91353 1.91663 2.02080 1.95219 1.86943 1.89913 1.86944 1.84230 1.86137 1.98861 1.97356 1.85775 1.85272 1.91983 -3.13942 -0.00109 -0.00144 3.13689 3.14117 -0.04769 0.00275 3.09707 -0.00038 -3.13896 -0.06804 3.06838 3.06977 -0.07699 -0.00305 -3.10234 2.67597 -1.51501 0.59378 -0.51695 1.57526 -2.59913 0.00206 0.30250 2.49149 -1.78107 -2.83390 -0.64491 1.36571 -1.60041 0.44386 2.65299 1.53600 -2.70292 -0.49378 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00006 0.00000 0.00006 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00005 0.00013 -0.00008 0.00002 -0.00005 0.00003 -0.00006 0.00002 0.00001 -0.00000 -0.00001 0.00003 0.00003 0.00006 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00030 -0.00024 -0.00026 -0.00020 0.00002 -0.00000 -0.00016 -0.00016 -0.00016 -0.00013 -0.00013 -0.00013 -0.00002 0.00047 0.00058 0.00063 0.00042 0.00052 0.00058 -0.00021 -0.00023 -0.00017 -0.00015 -0.00018 -0.00011 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00006 0.00000 0.00006 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00005 0.00013 -0.00008 0.00002 -0.00005 0.00003 -0.00006 0.00002 0.00001 -0.00000 -0.00001 0.00003 0.00003 0.00006 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00030 -0.00024 -0.00026 -0.00020 0.00002 -0.00000 -0.00016 -0.00016 -0.00016 -0.00013 -0.00013 -0.00013 -0.00002 0.00047 0.00058 0.00063 0.00042 0.00052 0.00058 -0.00021 -0.00023 -0.00017 -0.00015 -0.00018 -0.00011 2.03660 2.61541 2.53201 2.60073 2.93254 2.54673 2.74101 2.43228 2.97508 2.96445 2.05633 2.06133 2.05796 2.06585 2.06903 2.07823 2.07990 2.06337 2.06768 2.30594 2.13248 1.84475 1.85215 2.26637 2.16466 1.92546 2.25783 2.09896 1.88109 1.92133 2.09487 2.09083 2.09748 1.88828 1.92597 1.90665 1.91253 1.91353 1.91663 2.02075 1.95232 1.86935 1.89915 1.86939 1.84233 1.86131 1.98863 1.97357 1.85775 1.85271 1.91985 -3.13939 -0.00103 -0.00144 3.13692 3.14113 -0.04770 0.00273 3.09709 -0.00037 -3.13897 -0.06834 3.06813 3.06951 -0.07720 -0.00303 -3.10234 2.67580 -1.51517 0.59362 -0.51708 1.57513 -2.59926 0.00204 0.30297 2.49206 -1.78044 -2.83348 -0.64439 1.36629 -1.60062 0.44362 2.65283 1.53585 -2.70310 -0.49389 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.001111 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.972811e-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 3 3 4 4 5 7 7 8 8 8 12 12 12 16 16 16 2 3 4 6 7 5 8 6 12 16 9 10 11 13 14 15 17 18 19 1.0777 1.384 1.3399 1.3763 1.5518 1.3477 1.4505 1.2871 1.5743 1.5687 1.0882 1.0908 1.089 1.0932 1.0949 1.0998 1.1006 1.0919 1.0942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 2 2 3 1 1 6 1 1 5 4 3 3 3 12 4 4 4 9 9 10 7 7 7 13 13 14 7 7 7 17 17 18 1 1 1 3 3 3 4 4 4 5 6 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 3 4 4 6 7 7 5 8 8 6 5 12 16 16 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 132.1215 122.182 105.6961 106.1205 129.8543 124.0249 110.321 129.3638 120.2615 107.7779 110.0841 120.0305 119.7954 120.1734 108.1909 110.3497 109.2431 109.5796 109.6373 109.8149 115.7833 111.8524 107.1107 108.812 107.1112 105.5562 106.6485 113.9388 113.0765 106.4413 106.1532 109.998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 7 1 1 6 6 1 8 1 1 1 5 5 5 4 3 3 3 16 16 16 3 3 3 12 12 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 7 7 3 3 3 3 4 4 4 4 6 6 7 7 7 7 5 5 8 8 8 8 8 8 6 12 12 12 12 12 12 16 16 16 16 16 6 7 6 7 5 8 5 8 5 5 12 16 12 16 6 6 9 10 11 9 10 11 3 13 14 15 13 14 15 17 18 19 17 18 -179.8757 -0.0624 -0.0828 179.7305 179.9758 -2.7323 0.1573 177.4492 -0.0218 -179.8489 -3.8986 175.805 175.885 -4.4114 -0.1748 -177.751 153.3216 -86.8036 34.0212 -29.6188 90.256 -148.9192 0.1178 17.3317 142.7516 -102.0481 -162.3707 -36.9508 78.2495 -91.6966 25.4311 152.0054 88.0065 -154.8658 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.077723 0.000000 1.384014 2.253400 0.000000 1.339883 2.120137 2.171210 0.000000 2.205835 3.226178 2.183410 1.347677 0.000000 2.206198 3.270446 1.376254 2.128873 1.287100 0.000000 2.660146 3.125984 1.551826 3.697205 3.666410 2.586952 0.000000 2.522784 2.841970 3.599668 1.450478 2.427000 3.499911 5.093278 0.000000 3.320418 3.788584 4.184383 2.067236 2.535567 3.766929 5.721552 1.088164 0.000000 3.030062 3.256947 4.083810 2.096225 2.950675 3.989658 5.530798 1.090807 1.780312 0.000000 2.726914 2.666985 3.994014 2.081121 3.264209 4.180612 5.364640 1.089024 1.779486 1.783591 0.000000 3.241650 3.172447 2.707781 4.529670 4.879144 3.991376 1.574343 5.752268 6.535560 6.158177 5.759514 0.000000 2.912252 2.507895 2.870201 4.251263 4.887254 4.243272 2.273950 5.288290 6.177533 5.626691 5.162571 1.093195 0.000000 4.174013 4.089845 3.552560 5.444216 5.721693 4.753400 2.227228 6.671775 7.485142 6.972443 6.721942 1.094890 1.779268 0.000000 3.773623 3.671341 3.263807 5.020690 5.357289 4.473555 2.169521 6.217731 6.922691 6.768711 6.116233 1.099751 1.764083 1.747593 0.000000 4.027953 4.645741 2.699704 4.820323 4.383711 3.110746 1.568730 6.266967 6.746443 6.682771 6.686728 2.724358 3.661806 2.888605 3.095166 0.000000 4.439002 5.038946 3.171675 5.194267 4.737536 3.511232 2.159082 6.605208 7.136588 6.853687 7.108783 3.165760 4.005873 3.047460 3.782373 1.100630 0.000000 4.230385 5.026230 2.850702 4.752267 4.043505 2.771460 2.245701 6.189606 6.500506 6.664813 6.711536 3.628341 4.497274 3.941856 3.889781 1.091890 1.756100 0.000000 4.847165 5.337039 3.589785 5.739813 5.370519 4.106855 2.236894 7.179179 7.667397 7.647690 7.503531 2.868948 3.938251 2.821521 2.949754 1.094172 1.754615 1.790696 0.000000 3.8216494 0.9824239 0.7935603 1 -385.623575833 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=1379874535. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.29D-14 1.67D-09 XBig12= 4.17D+01 2.68D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.29D-14 1.67D-09 XBig12= 6.83D+00 3.91D-01. 57 vectors produced by pass 2 Test12= 1.29D-14 1.67D-09 XBig12= 1.29D-01 4.29D-02. 57 vectors produced by pass 3 Test12= 1.29D-14 1.67D-09 XBig12= 1.24D-03 4.75D-03. 57 vectors produced by pass 4 Test12= 1.29D-14 1.67D-09 XBig12= 9.48D-06 3.74D-04. 57 vectors produced by pass 5 Test12= 1.29D-14 1.67D-09 XBig12= 6.89D-08 2.72D-05. 51 vectors produced by pass 6 Test12= 1.29D-14 1.67D-09 XBig12= 4.43D-10 1.76D-06. 15 vectors produced by pass 7 Test12= 1.29D-14 1.67D-09 XBig12= 2.57D-12 1.36D-07. 3 vectors produced by pass 8 Test12= 1.29D-14 1.67D-09 XBig12= 1.55D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-15 Solved reduced A of dimension 411 with 60 vectors. Isotropic polarizability for W= 0.000000 105.09 Bohr**3. 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 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|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 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88458 0.19217 0.22512 0.22209 0.76209 0.46870 0.51268 0.49220 0.45659 0.28678 0.21338 0.16902 0.04903 0.03027 0.12152 0.05355 0.01648 0.01483 0.02455 0.01325 0.00789 0.26942 0.47860 0.03271 -0.06386 0.00552 0.00639 0.01367 1.10446 0.88467 0.19959 0.22414 0.20962 0.75804 0.49291 0.52305 0.49446 0.48834 0.34351 0.24108 0.12144 0.10722 0.04038 0.02962 0.06132 0.02373 0.01532 0.01834 0.00742 0.00885 1.09538 0.89598 0.27689 0.26221 0.25077 0.86954 0.63073 0.60452 0.58289 0.60634 0.46539 0.36375 0.27157 -0.24961 -0.05048 -0.07437 -0.09254 0.01190 0.01078 0.01532 0.00697 0.00668 1.09595 0.89542 0.23436 0.21979 0.27826 0.93547 0.54293 0.52135 0.62695 0.80543 0.35014 0.20282 0.28670 -0.14356 0.03045 0.03964 0.07328 0.01083 0.01047 0.01931 0.01004 0.00869 1.09582 0.89549 0.21882 0.25875 0.26941 0.91626 0.51311 0.58572 0.60998 0.79002 0.35109 0.32733 0.29909 -0.03900 0.01526 -0.01491 -0.03253 0.01281 0.00638 0.00918 0.00957 0.01027 1.13272 0.85416 0.08138 0.17083 0.20531 0.66207 0.19489 0.35994 0.42470 0.28559 0.04852 0.03625 0.02643 0.05646 0.00378 -0.03252 -0.07063 0.02867 0.01950 0.03428 0.01666 0.01736 1.10433 0.88496 0.21426 0.19149 0.23402 0.73953 0.51762 0.47366 0.55217 0.48263 0.27797 0.18328 0.34276 0.10008 0.00849 0.00751 -0.00380 0.01229 0.00397 0.01021 0.01612 0.01601 0.27006 0.46969 0.03165 0.00153 0.00440 0.00481 0.01277 0.27108 0.47692 0.02349 -0.00847 0.01279 0.00368 0.00535 0.27102 0.48039 0.04708 0.00105 0.00499 0.00862 0.00854 1.10421 0.88494 0.20947 0.21208 0.22960 0.72256 0.49960 0.50136 0.54241 0.52027 0.37492 0.36315 0.35713 0.08662 -0.00482 -0.00434 -0.03522 0.00558 0.00281 0.01002 0.00676 0.00538 0.27024 0.48525 0.08439 0.00371 0.00775 0.00859 0.00775 0.26729 0.47976 0.06433 0.00331 0.00526 0.01055 0.00836 0.26311 0.48405 0.04646 -0.01267 0.01200 0.00598 0.00684 1.10419 0.88495 0.20937 0.22388 0.21911 0.72261 0.49983 0.53163 0.51598 0.51969 0.35180 0.37539 0.36183 0.14271 0.01594 -0.04180 -0.00689 0.01104 0.00431 0.00380 0.00260 0.00876 0.26243 0.48582 0.04277 0.00400 0.00894 0.01037 0.00570 0.26837 0.47235 0.05585 0.02072 0.00505 0.00610 0.01314 0.26852 0.48273 0.06931 0.01460 0.01040 0.00718 0.00641 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C H C N N N B C H H H C H H H C H H H -0.321177 0.257547 -0.397488 0.239374 -0.054721 -0.107919 0.443628 -0.369537 0.205091 0.215161 0.178316 -0.594488 0.132321 0.161133 0.194236 -0.660718 0.179983 0.158411 0.140849 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 8 12 16 C C N N N B C C C -0.063629 -0.397488 0.239374 -0.054721 -0.107919 0.443628 0.229030 -0.106799 -0.181475 -0.00000 91.538 -26.912 115.339 12.119 -5.107 108.387 88.056 -17.067 104.183 6.901 -0.065 105.270 -18.1997 -9.8147 -0.0003 0.0004 0.0004 8.5700 49.0365 60.7744 78.1972 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 46.8034 60.5600 78.1719 119.7067 129.9758 142.2540 249.9070 273.2067 334.6299 407.3855 454.6550 500.9942 655.9149 697.8403 723.0997 738.4330 838.8292 843.3587 861.8153 926.1661 1006.9759 1051.0892 1090.8418 1104.9062 1145.0975 1152.8609 1210.0389 1286.1034 1308.4914 1330.4295 1347.6837 1406.3494 1447.7408 1450.6483 1457.1308 1468.7171 1476.5155 1487.2044 1492.1166 1537.4055 1570.5207 3014.3304 3018.0156 3075.0798 3083.4780 3086.5110 3118.5931 3135.5721 3159.7931 3184.9679 3287.5670 1.0403 3.1630 1.1671 1.2638 1.8626 3.1487 4.0304 2.4640 3.0394 2.1241 3.5259 3.2643 3.4448 1.4557 3.5692 5.6883 1.8395 1.4280 1.4208 2.2835 3.4841 2.8542 2.8249 1.9402 2.3121 1.4636 2.5569 3.1030 4.9576 1.3725 1.6920 5.0418 1.0474 1.1194 1.2677 1.1056 1.0946 1.0482 1.4050 2.4463 4.9578 1.0465 1.0438 1.0340 1.0887 1.0866 1.1017 1.1016 1.1049 1.1058 1.1009 0.0013 0.0068 0.0042 0.0107 0.0185 0.0375 0.1483 0.1084 0.2005 0.2077 0.4294 0.4827 0.8732 0.4177 1.0995 1.8275 0.7626 0.5984 0.6217 1.1541 2.0815 1.8579 1.9805 1.3956 1.7863 1.1461 2.2058 3.0240 5.0011 1.4313 1.8106 5.8752 1.2935 1.3879 1.5858 1.4051 1.4060 1.3660 1.8431 3.4067 7.2049 5.6022 5.6013 5.7606 6.0986 6.0988 6.3130 6.3810 6.4999 6.6091 7.0105 0.1785 7.9859 1.3935 0.2705 0.3573 3.9809 0.8769 0.0418 3.9600 1.0682 3.5413 4.4923 3.1547 2.9425 13.0597 1.8046 13.5471 5.0687 32.2185 28.0415 26.0649 36.5651 25.8241 7.1473 39.5429 17.0083 158.7598 5.4779 42.9045 86.6004 161.4283 29.7868 3.4255 1.9536 3.1874 3.1488 11.5176 19.3411 21.4392 1.6812 150.8681 3.7531 3.5287 34.2551 13.6225 34.1499 37.8605 18.8347 8.5639 2.7269 0.6555 -0.02 -0.01 0.00 -0.03 -0.03 0.01 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.02 0.01 0.01 -0.41 -0.33 -0.18 0.08 0.14 0.55 0.39 0.22 -0.39 -0.02 -0.01 0.00 -0.05 -0.03 0.01 0.01 -0.01 -0.00 -0.04 0.03 0.01 0.03 0.01 -0.00 0.04 -0.01 -0.01 0.03 0.02 -0.00 0.03 0.03 0.00 0.08 0.05 -0.02 0.21 0.13 -0.05 -0.04 -0.02 0.01 0.02 0.01 -0.01 -0.14 -0.09 0.03 -0.17 -0.10 0.04 0.02 0.01 -0.00 0.12 0.08 -0.03 0.23 0.11 -0.00 0.09 0.15 -0.12 0.12 0.02 0.03 -0.12 -0.07 0.04 -0.11 -0.04 0.01 -0.31 -0.10 -0.03 -0.09 -0.21 0.20 0.21 0.12 -0.05 0.22 0.06 -0.31 0.42 0.25 -0.01 0.14 0.11 0.07 -0.03 -0.03 0.01 -0.04 -0.04 0.01 -0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.03 -0.01 -0.00 -0.02 -0.02 -0.00 0.06 0.04 0.00 0.14 0.07 0.02 0.04 0.07 -0.07 0.04 -0.01 0.05 -0.01 0.02 -0.01 -0.28 -0.25 0.05 0.43 -0.01 -0.02 -0.16 0.48 -0.11 0.04 0.00 0.00 0.23 -0.14 0.29 -0.22 -0.09 -0.04 0.22 0.23 -0.16 0.07 0.04 -0.02 0.11 0.06 -0.03 0.06 0.04 -0.02 0.02 0.02 -0.01 -0.03 -0.01 -0.00 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.05 -0.02 0.01 -0.11 -0.03 0.01 -0.03 -0.08 0.06 -0.06 -0.00 -0.00 -0.06 -0.05 0.01 0.05 0.07 -0.03 -0.31 -0.05 -0.01 0.01 -0.27 0.13 0.00 -0.01 0.02 0.24 -0.16 0.50 -0.41 -0.20 -0.05 0.26 0.28 -0.23 0.15 0.08 -0.03 0.22 0.12 -0.04 0.11 0.06 -0.03 0.05 0.02 -0.01 -0.05 -0.03 0.01 0.00 -0.00 -0.00 0.02 0.00 -0.00 -0.08 -0.06 0.03 -0.19 -0.05 0.02 -0.05 -0.17 0.10 -0.12 -0.02 0.01 -0.09 -0.03 0.02 -0.40 -0.32 0.06 0.32 -0.08 -0.03 -0.24 0.43 0.02 -0.05 -0.02 -0.00 -0.18 0.08 -0.15 0.11 0.01 0.02 -0.17 -0.17 0.11 0.04 -0.10 -0.04 0.08 -0.16 -0.00 0.01 -0.07 -0.13 0.01 -0.01 0.03 -0.03 0.06 -0.04 -0.03 0.02 -0.13 0.00 -0.02 -0.05 0.03 0.02 0.19 -0.01 0.14 0.24 0.03 0.01 0.21 0.07 -0.08 0.27 -0.11 0.18 -0.06 -0.08 0.29 -0.21 -0.25 0.26 0.06 -0.08 0.08 -0.01 0.08 -0.10 0.16 0.04 -0.06 0.09 0.27 -0.20 0.17 -0.01 -0.08 0.35 0.05 0.04 -0.00 0.09 0.07 -0.01 -0.19 -0.11 0.05 0.25 0.16 -0.05 0.13 0.09 -0.02 -0.13 -0.07 0.03 -0.14 -0.08 0.03 -0.13 -0.09 0.01 -0.35 -0.06 -0.00 -0.04 -0.47 0.10 -0.34 0.03 -0.02 0.04 0.02 -0.03 0.17 0.12 -0.00 0.06 0.08 0.07 0.08 -0.06 -0.22 0.06 0.01 -0.00 0.19 -0.14 -0.15 0.15 0.12 0.02 0.09 0.13 0.04 -0.03 0.04 -0.02 -0.02 0.03 -0.01 -0.01 0.04 -0.03 -0.05 0.06 -0.01 -0.05 0.06 -0.02 -0.04 0.06 -0.03 -0.00 -0.01 -0.02 -0.05 0.06 -0.07 -0.02 0.02 -0.08 -0.05 0.07 -0.09 -0.07 0.09 -0.09 0.10 -0.18 -0.02 0.13 -0.29 0.20 0.22 -0.29 -0.18 0.10 -0.15 -0.10 0.09 -0.09 0.19 0.06 -0.06 0.17 0.32 -0.29 0.20 -0.01 -0.01 0.46 -0.03 -0.01 -0.12 -0.06 0.02 -0.14 -0.04 -0.01 -0.04 0.01 -0.02 -0.14 0.02 -0.05 -0.13 0.00 -0.06 -0.06 -0.02 0.10 0.09 0.02 0.01 0.19 -0.13 0.28 0.28 0.04 0.01 0.32 0.16 -0.18 0.33 0.08 -0.08 0.12 0.11 -0.19 0.33 0.15 -0.21 -0.07 0.09 -0.09 0.10 -0.06 0.14 0.04 -0.09 0.18 0.06 -0.12 0.17 0.04 -0.06 0.08 -0.02 -0.03 -0.07 0.03 -0.02 -0.12 0.06 -0.07 -0.07 -0.02 0.07 0.04 0.03 0.02 0.06 0.01 -0.09 -0.03 -0.02 0.21 0.12 -0.05 -0.00 -0.02 -0.04 -0.00 -0.08 -0.06 0.01 -0.10 -0.06 -0.09 0.06 -0.08 0.01 0.00 0.02 -0.23 -0.17 -0.01 -0.15 -0.13 -0.20 -0.05 0.04 0.49 -0.01 0.02 0.01 -0.30 0.35 0.25 -0.16 -0.21 -0.03 -0.11 -0.26 -0.05 -0.12 0.14 -0.02 -0.25 0.30 -0.11 -0.06 0.08 0.15 -0.01 0.02 -0.13 0.08 -0.11 -0.04 0.04 -0.05 0.18 0.11 -0.00 -0.12 -0.02 0.05 0.10 -0.15 0.27 0.16 0.00 0.04 0.21 0.10 -0.11 0.21 -0.04 0.01 -0.14 -0.18 0.01 -0.32 -0.15 0.03 -0.12 -0.07 0.05 0.09 0.06 -0.12 -0.02 -0.05 0.01 0.11 0.12 -0.36 -0.04 -0.02 -0.15 0.10 -0.02 0.01 -0.07 -0.04 0.04 -0.08 0.02 -0.03 0.00 -0.05 0.07 -0.06 -0.03 0.05 -0.06 -0.03 0.04 -0.04 0.12 -0.15 0.12 -0.08 0.12 -0.01 -0.10 0.16 -0.00 -0.07 0.11 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