Gaussian 16 GINC-IRENE3741 ZOUBRITL H_H-H- ES64L-G16RevC.01 12-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 86.86720000000001 -1 1 AuxInfo=1/0/N:8,1,14,3,6,5,4/CRV:2.3,3.3,4.3,5.4,6.2/rA:15nC3HC3NN2B4HCHHHHHC3H/rB:s1;s1;s1;s3;s3;s6;s4;s8;s8;s8;s6;s6;s4s5;s14;/rC:2.9942,1.7865,.8912;3.6066,2.4802,1.4447;2.9983,.4069,.831;2.0092,2.2064,.0603;1.9871,.0819,-.0463;3.9637,-.6457,1.581;4.6198,-1.2863,.7571;1.5559,3.5492,-.2133;2.4042,4.1882,-.4654;.8733,3.5041,-1.0608;1.032,3.9673,.6499;3.3025,-1.4345,2.259;4.7381,-.0244,2.3168;1.4044,1.1556,-.4991;.5901,1.1713,-1.193; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=H_H-H-.log nprocshared=64 mem=60GB chk=H_H-H-.chk # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=5,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 H_H-H- Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 3 4 4 5 6 6 6 8 8 8 14 2 3 4 5 6 8 14 14 7 12 13 9 10 11 15 1.0782 1.3809 1.3554 1.3775 1.6132 1.4435 1.3352 1.3028 1.2328 1.2325 1.2358 1.0915 1.0892 1.0928 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 3 1 1 5 1 1 8 3 3 3 3 7 7 12 4 4 4 9 9 10 4 4 5 1 1 1 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 3 4 4 5 6 6 8 14 14 14 7 12 13 12 13 13 9 10 11 10 11 11 5 15 15 131.5652 121.8816 106.5521 105.1469 129.297 125.5502 129.2418 110.0129 120.6973 110.8075 110.2966 110.6303 108.8922 108.7022 109.0041 109.289 110.1393 107.8024 110.9017 109.3611 109.3356 109.2694 107.4791 127.2189 125.302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 4 4 2 2 3 3 1 6 1 1 1 5 5 5 1 1 1 14 14 14 1 1 8 8 3 3 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 5 6 5 6 8 14 8 14 14 14 7 12 13 7 12 13 9 10 11 9 10 11 5 15 5 15 4 15 -179.9551 -0.8129 -0.3486 178.7935 -2.5033 -179.9539 177.8434 0.3929 0.1949 -178.9892 -117.0615 122.6376 2.5114 61.9207 -58.3802 -178.5064 50.7911 170.0416 -70.3773 -131.995 -12.7445 106.8366 -0.2744 179.7256 -177.9782 2.0218 0.0427 -179.9573 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00234 0.00825 0.01369 0.02295 0.02678 0.03339 0.04979 0.07060 0.07132 0.07432 0.07671 0.14124 0.15352 0.15489 0.15984 0.16003 0.16032 0.16121 0.16142 0.18361 0.21140 0.22279 0.22431 0.22542 0.22996 0.24397 0.29879 0.34469 0.34626 0.34920 0.36257 0.37948 0.40527 0.43518 0.47326 0.49981 0.60793 0.67755 -1.14773365e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.04048 2.60078 2.61494 2.64522 3.04703 2.72540 2.56219 2.47749 2.33524 2.33586 2.33972 2.06636 2.06218 2.06649 2.04677 2.28585 2.11106 1.88628 1.86826 2.24341 2.17150 2.21876 1.84447 2.21993 1.86438 1.92804 1.93137 1.91171 1.88920 1.90055 1.90245 1.93465 1.90465 1.93633 1.89384 1.89910 1.89435 1.96139 2.11825 2.20355 -3.14084 -0.00455 -0.00044 3.13586 -0.00685 -3.14125 3.13579 0.00139 -0.00072 -3.13729 -2.08803 2.10324 0.00539 1.04742 -1.04449 3.14084 1.04236 3.12710 -1.06966 -2.10792 -0.02318 2.06324 -0.00193 -3.14142 -3.13633 0.00737 0.00167 3.14103 0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00005 -0.00003 0.00002 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00001 -0.00004 -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 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00002 0.00003 -0.00002 -0.00007 -0.00011 -0.00020 -0.00000 0.00002 -0.00007 -0.00000 0.00003 0.00002 -0.00006 0.00015 -0.00013 -0.00003 -0.00008 -0.00027 0.00035 -0.00015 0.00004 0.00011 0.00009 0.00017 -0.00000 -0.00020 -0.00007 0.00010 0.00001 -0.00003 0.00006 0.00008 -0.00006 0.00004 -0.00008 -0.00002 0.00012 -0.00009 -0.00010 0.00012 -0.00004 0.00019 0.00087 0.00008 0.00082 0.00003 0.00004 -0.00017 -0.00017 -0.00020 -0.00007 0.00009 0.00007 0.00019 -0.00128 -0.00134 -0.00136 -0.00032 -0.00038 -0.00040 -0.00000 -0.00002 -0.00079 -0.00081 -0.00002 -0.00001 0.00002 0.00008 -0.00003 0.00006 -0.00001 0.00004 0.00007 0.00011 -0.00001 -0.00003 0.00006 -0.00000 -0.00002 -0.00001 0.00005 -0.00000 -0.00006 0.00006 0.00001 0.00033 -0.00034 0.00016 -0.00006 -0.00010 -0.00008 -0.00012 -0.00001 0.00010 0.00002 -0.00002 0.00003 0.00002 -0.00009 0.00004 0.00002 -0.00002 0.00003 0.00007 0.00002 -0.00009 -0.00002 -0.00006 0.00004 -0.00000 0.00007 0.00000 0.00002 -0.00005 -0.00001 0.00003 0.00003 0.00009 -0.00000 -0.00001 0.00004 -0.00005 -0.00004 -0.00005 -0.00005 0.00004 0.00002 0.00003 0.00004 -0.00008 -0.00002 -0.00015 -0.00002 0.00011 0.00001 0.00003 -0.00001 0.00010 -0.00003 -0.00002 -0.00004 -0.00009 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00015 -0.00018 0.00003 -0.00007 0.00006 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00005 -0.00002 -0.00010 -0.00005 0.00008 0.00004 -0.00001 -0.00004 0.00012 -0.00003 0.00002 -0.00005 0.00005 0.00014 -0.00019 -0.00012 0.00006 -0.00001 0.00018 0.00094 0.00008 0.00084 -0.00002 0.00003 -0.00015 -0.00014 -0.00010 -0.00008 0.00007 0.00011 0.00014 -0.00132 -0.00139 -0.00141 -0.00028 -0.00035 -0.00037 0.00004 -0.00010 -0.00082 -0.00096 -0.00005 0.00010 2.04049 2.60081 2.61493 2.64531 3.04700 2.72537 2.56215 2.47740 2.33522 2.33584 2.33971 2.06636 2.06218 2.06651 2.04677 2.28600 2.11088 1.88631 1.86819 2.24347 2.17151 2.21877 1.84445 2.21995 1.86439 1.92809 1.93135 1.91160 1.88915 1.90063 1.90248 1.93464 1.90461 1.93645 1.89381 1.89912 1.89430 1.96144 2.11838 2.20336 -3.14096 -0.00448 -0.00045 3.13604 -0.00591 -3.14117 3.13663 0.00137 -0.00068 -3.13743 -2.08817 2.10314 0.00531 1.04750 -1.04438 3.14098 1.04104 3.12571 -1.07107 -2.10820 -0.02353 2.06287 -0.00189 -3.14151 -3.13714 0.00641 0.00162 3.14113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000014 0.001498 0.000453 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.726773e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 3 4 4 5 6 6 6 8 8 8 14 2 3 4 5 6 8 14 14 7 12 13 9 10 11 15 1.0798 1.3763 1.3838 1.3998 1.6124 1.4422 1.3559 1.311 1.2358 1.2361 1.2381 1.0935 1.0913 1.0935 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 8 3 3 3 3 7 7 12 4 4 4 9 9 10 4 4 5 1 1 1 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 3 4 4 5 6 6 8 14 14 14 7 12 13 12 13 13 9 10 11 10 11 11 5 15 15 130.9694 120.9549 108.0757 107.0435 128.538 124.4178 127.1258 105.6802 127.1926 106.821 110.4683 110.6594 109.5327 108.243 108.8935 109.0021 110.8471 109.1284 110.9436 108.5091 108.8107 108.5385 112.3794 121.3666 126.2539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 6 1 1 1 5 5 5 1 1 1 14 14 14 1 1 8 8 3 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 5 6 5 6 8 14 8 14 14 14 7 12 13 7 12 13 9 10 11 9 10 11 5 15 5 15 4 -179.957 -0.2605 -0.0253 179.6713 -0.3925 -179.9806 179.6676 0.0795 -0.041 -179.7533 -119.6354 120.507 0.3086 60.0129 -59.8448 179.9569 59.7226 179.1699 -61.2873 -120.7751 -1.3279 118.215 -0.1106 -179.9899 -179.6984 0.4223 0.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 1 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 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.86720000000001 AuxInfo=1/0/N:8,1,14,3,6,5,4/CRV:2.3,3.3,4.3,5.4,6.2/rA:15nC3HC3NN2B4HCHHHHHC3H/rB:s1;s1;s1;s3;s3;s6;s4;s8;s8;s8;s6;s6;s4s5;s14;/rC:2.9942,1.7865,.8912;3.6066,2.4802,1.4447;2.9983,.4069,.831;2.0092,2.2064,.0603;1.9871,.0819,-.0463;3.9637,-.6457,1.581;4.6198,-1.2863,.7571;1.5559,3.5492,-.2133;2.4042,4.1882,-.4654;.8733,3.5041,-1.0608;1.032,3.9673,.6498;3.3025,-1.4345,2.259;4.7381,-.0244,2.3168;1.4044,1.1556,-.4991;.5901,1.1713,-1.1931; 0.000000 1.078225 0.000000 1.380942 2.246183 0.000000 1.355357 2.131492 2.193267 0.000000 2.190600 3.255370 1.377536 2.127243 0.000000 2.707638 3.149187 1.613212 3.777155 2.661610 0.000000 3.478958 3.960595 2.345626 4.415897 3.073880 1.232796 0.000000 2.528985 2.845509 3.611817 1.443455 3.498019 5.158892 5.806203 0.000000 2.820739 2.830437 4.041240 2.088052 4.148603 5.475942 6.031053 1.091532 0.000000 3.355414 3.846655 4.205617 2.056996 3.739166 5.809517 6.347414 1.089184 1.779337 0.000000 2.943524 3.077618 4.071330 2.098414 4.061187 5.544520 6.362782 1.092811 1.782014 1.779371 0.000000 3.512905 4.009995 2.349996 4.445547 3.056841 1.232466 2.003282 5.830969 6.312171 6.427460 6.076515 0.000000 2.890109 2.883375 2.328207 4.185092 3.628101 1.235766 2.009747 5.412782 5.561765 6.228566 5.696273 2.013036 0.000000 2.204188 3.222184 2.206822 1.335211 1.302839 3.757825 4.228498 2.415399 3.193323 2.472488 3.060134 4.233028 4.520499 0.000000 3.240722 4.215451 3.237322 2.157775 2.110327 4.730506 5.107037 2.747240 3.594711 2.353674 3.377754 5.105310 5.563654 1.070000 0.000000 7.3562905 1.9919215 1.6035900 -10.18867 -6.66343 -1.06108 -0.90985 -0.78243 -0.74464 -0.61174 -0.59579 -0.55635 -0.51068 -0.47791 -0.45907 -0.44469 -0.42763 -0.42239 -0.30208 -0.29324 -0.26431 -0.26308 -0.25139 -0.20944 0.07368 0.09308 0.10331 0.10805 0.12608 0.12929 0.14183 0.14423 0.14759 0.15319 0.16129 0.17273 0.17709 0.18234 0.19483 0.19768 0.20753 0.21502 0.21685 0.21991 0.22159 0.22951 0.24313 0.25028 0.25614 0.26735 0.27293 0.27501 0.29236 0.30556 0.31509 0.32174 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3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10438 0.88473 0.19826 0.24060 0.20074 0.74931 0.47446 0.52570 0.48105 0.46200 0.25526 0.20447 0.29636 0.15344 0.03170 -0.01904 0.03160 0.01018 0.01174 0.01783 0.01447 0.01853 0.27177 0.49145 0.07352 -0.01584 0.00900 0.00744 0.00939 1.10470 0.88467 0.19203 0.23510 0.18237 0.77008 0.47001 0.53322 0.45227 0.49817 0.23097 0.15790 0.24385 0.09828 0.01318 -0.08823 0.01174 0.01387 0.01424 0.01603 0.02132 0.01658 1.09527 0.89610 0.27433 0.24743 0.27910 0.85049 0.62440 0.57513 0.63278 0.60305 0.42739 0.28419 0.45405 -0.19697 -0.05092 -0.01903 -0.04731 0.00851 0.00406 0.00866 0.00946 0.00958 1.09566 0.89567 0.23184 0.29857 0.23193 0.88720 0.53905 0.64915 0.53865 0.78932 0.34714 0.38374 0.37794 -0.01778 -0.03242 0.00449 -0.02155 0.00592 0.00381 0.00870 0.00767 0.00988 1.13178 0.85545 0.16531 0.16667 0.16585 0.58902 0.36898 0.37243 0.36989 0.29012 0.19358 0.19850 0.20854 0.04066 0.00926 0.02242 0.01354 0.00334 0.01735 0.01873 0.00371 0.01966 0.25713 0.54409 0.33556 0.01941 0.00387 0.00387 0.00424 1.10433 0.88502 0.22359 0.18857 0.22576 0.73654 0.53037 0.47145 0.53446 0.46750 0.32156 0.16879 0.33207 0.13192 0.00195 -0.01186 0.00530 0.00817 0.01096 0.01469 0.01365 0.01611 0.27237 0.48490 0.04991 -0.00751 0.00958 0.00580 0.00613 0.27217 0.48537 0.06823 0.01659 0.00965 0.00331 0.00905 0.27239 0.48501 0.04897 -0.00814 0.00598 0.00481 0.01072 0.25706 0.54416 0.33553 0.01937 0.00356 0.00444 0.00397 0.25781 0.54512 0.36100 0.00782 0.00425 0.00332 0.00419 1.10444 0.88476 0.21370 0.21541 0.20746 0.75943 0.49558 0.48015 0.48896 0.40546 0.24956 0.08059 0.27037 0.00772 0.04453 0.01284 0.04351 0.01180 0.01472 0.02897 0.02710 0.02825 0.27268 0.49823 0.06546 -0.03820 0.01136 0.00277 0.01046 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H C N N B H C H H H H H C H -0.347744 0.153277 -0.072349 0.030236 -0.234585 -0.224788 -0.168176 -0.380893 0.178814 0.135627 0.180257 -0.168102 -0.183504 -0.075316 0.177246 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 22 23 24 25 26 27 28 29 30 31 O O O O O V V V V V -0.293046 -0.266736 -0.264904 -0.260032 -0.209100 0.073252 0.093218 0.104172 0.108165 0.124791 1.075780 1.409546 1.290561 1.055486 1.123469 0.123556 0.106757 0.198385 0.129232 0.128437 2.903495439107D+02 -18.2781 6.1721 -6.6897 20.4191 -120.3310 -43.5639 -61.1726 16.6927 -25.2149 3.8725 -45.3085 31.4586 13.8499 16.6927 -25.2149 3.8725 -674.2142 -111.9362 -101.3579 -124.6494 7.3563 -130.4556 -178.5364 -39.0083 -29.9305 19.3231 -3617.2597 -931.0547 -422.4071 -20.0036 -766.7821 -160.7842 38.5792 -419.2568 48.6470 -584.1785 -664.4881 -237.2196 86.2761 -115.9725 -44.9267 0 -291.6409344 7.066E-9 2.84E-5 -33.6857698,23.3887094,10.2970603,12.4105987,-18.7466838,2.8791221 C01 [X(C4H8B1N2)] -2.6536571 4.871102 -1.9607288 -0.000011608 -0.000003116 -0.000040456 0.000000091 0.000019106 -0.000011479 0.000079692 0.000004063 0.000034889 -0.000028355 0.000029748 0.000066934 -0.000061703 -0.000033813 -0.000043326 0.000002908 -0.000026701 -0.000033890 -0.000001690 -0.000001172 -0.000031782 0.000017615 0.000001691 -0.000005299 -0.000016715 0.000003545 0.000005025 -0.000019539 -0.000000665 0.000026895 -0.000003031 0.000005542 0.000018413 0.000027682 0.000000938 -0.000019786 0.000027351 0.000005001 -0.000032026 0.000028546 0.000017223 0.000034560 -0.000041243 -0.000021391 0.000031327 86.86720000000001 AuxInfo=1/0/N:8,1,14,3,6,5,4/CRV:2.3,3.3,4.3,5.4,6.2/rA:15nC3HC3NN2B4HCHHHHHC3H/rB:s1;s1;s1;s3;s3;s6;s4;s8;s8;s8;s6;s6;s4s5;s14;/rC:2.9512,1.7621,.8883;3.5369,2.4572,1.4711;2.9935,.3885,.8124;1.9591,2.209,.0335;2.0097,-.0022,-.1036;3.9677,-.6313,1.5938;4.6429,-1.2846,.7911;1.5625,3.5757,-.2007;2.4015,4.1645,-.5818;.7618,3.5937,-.9419;1.1954,4.0393,.7191;3.311,-1.4219,2.2806;4.7294,.0074,2.3319;1.4319,1.0945,-.5305;.625,1.1547,-1.2506; Gaussian 16 GINC-IRENE3741 ZOUBRITL H_H-H- ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.86720000000001 AuxInfo=1/0/N:8,1,14,3,6,5,4/CRV:2.3,3.3,4.3,5.4,6.2/rA:15nC3HC3NN2B4HCHHHHHC3H/rB:s1;s1;s1;s3;s3;s6;s4;s8;s8;s8;s6;s6;s4s5;s14;/rC:2.9512,1.7621,.8883;3.5369,2.4572,1.4711;2.9935,.3885,.8124;1.9591,2.209,.0335;2.0097,-.0022,-.1036;3.9677,-.6313,1.5938;4.6429,-1.2846,.7911;1.5625,3.5757,-.2007;2.4015,4.1645,-.5818;.7618,3.5937,-.9419;1.1954,4.0393,.7191;3.311,-1.4219,2.2806;4.7294,.0074,2.3319;1.4319,1.0945,-.5305;.625,1.1547,-1.2506; H_H-H- Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 3 3 4 4 5 6 6 6 8 8 8 14 2 3 4 5 6 8 14 14 7 12 13 9 10 11 15 1.0798 1.3763 1.3838 1.3998 1.6124 1.4422 1.3559 1.311 1.2358 1.2361 1.2381 1.0935 1.0913 1.0935 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 5 1 1 8 3 3 3 3 7 7 12 4 4 4 9 9 10 4 4 5 1 1 1 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 3 4 4 5 6 6 8 14 14 14 7 12 13 12 13 13 9 10 11 10 11 11 5 15 15 130.9694 120.9549 108.0757 107.0435 128.538 124.4178 127.1258 105.6802 127.1926 106.821 110.4683 110.6594 109.5327 108.243 108.8935 109.0021 110.8471 109.1284 110.9436 108.5091 108.8107 108.5385 112.3794 121.3666 126.2539 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 6 1 1 1 5 5 5 1 1 1 14 14 14 1 1 8 8 3 3 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 5 6 5 6 8 14 8 14 14 14 7 12 13 7 12 13 9 10 11 9 10 11 5 15 5 15 4 15 -179.957 -0.2605 -0.0253 179.6713 -0.3925 -179.9806 179.6676 0.0795 -0.041 -179.7533 -119.6354 120.507 0.3086 60.0129 -59.8448 179.9569 59.7226 179.1699 -61.2873 -120.7751 -1.3279 118.215 -0.1106 -179.9899 -179.6984 0.4223 0.0956 179.9677 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00240 0.00474 0.01060 0.01498 0.02119 0.04415 0.04882 0.04933 0.05371 0.06123 0.06141 0.09983 0.10223 0.10584 0.11695 0.12314 0.13095 0.13683 0.13878 0.17578 0.18133 0.18547 0.18594 0.19610 0.20801 0.22544 0.24830 0.32904 0.33322 0.33841 0.34634 0.36354 0.37213 0.39028 0.40069 0.43455 0.47207 0.56824 Angle between quadratic step and forces= 69.22 degrees. 1 2 0.00089612 0.00000074 0.00000055 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.04048 2.60078 2.61494 2.64522 3.04703 2.72540 2.56219 2.47749 2.33524 2.33586 2.33972 2.06636 2.06218 2.06649 2.04677 2.28585 2.11106 1.88628 1.86826 2.24341 2.17150 2.21876 1.84447 2.21993 1.86438 1.92804 1.93137 1.91171 1.88920 1.90055 1.90245 1.93465 1.90465 1.93633 1.89384 1.89910 1.89435 1.96139 2.11825 2.20355 -3.14084 -0.00455 -0.00044 3.13586 -0.00685 -3.14125 3.13579 0.00139 -0.00072 -3.13729 -2.08803 2.10324 0.00539 1.04742 -1.04449 3.14084 1.04236 3.12710 -1.06966 -2.10792 -0.02318 2.06324 -0.00193 -3.14142 -3.13633 0.00737 0.00167 3.14103 0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00005 -0.00003 0.00002 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00001 -0.00004 -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 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00001 0.00020 -0.00004 -0.00000 0.00001 -0.00005 -0.00003 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00003 0.00016 -0.00024 0.00008 -0.00008 0.00043 -0.00035 0.00011 -0.00005 -0.00004 -0.00004 -0.00003 -0.00008 0.00003 -0.00001 0.00006 0.00004 -0.00000 -0.00007 0.00013 -0.00001 0.00000 -0.00005 0.00009 0.00015 -0.00024 -0.00036 -0.00018 0.00011 0.00029 0.00279 0.00017 0.00237 -0.00025 0.00007 -0.00010 -0.00056 -0.00048 -0.00049 -0.00035 -0.00027 -0.00028 -0.00199 -0.00205 -0.00208 0.00117 0.00112 0.00108 0.00031 -0.00006 -0.00232 -0.00269 -0.00024 0.00015 0.00003 0.00004 -0.00001 0.00020 -0.00004 -0.00000 0.00001 -0.00005 -0.00003 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00003 0.00016 -0.00024 0.00008 -0.00008 0.00043 -0.00035 0.00011 -0.00005 -0.00004 -0.00004 -0.00003 -0.00008 0.00003 -0.00001 0.00006 0.00004 -0.00000 -0.00007 0.00013 -0.00001 0.00000 -0.00005 0.00009 0.00015 -0.00024 -0.00036 -0.00018 0.00011 0.00029 0.00279 0.00017 0.00237 -0.00025 0.00007 -0.00010 -0.00056 -0.00048 -0.00049 -0.00035 -0.00027 -0.00028 -0.00199 -0.00205 -0.00208 0.00117 0.00112 0.00108 0.00031 -0.00006 -0.00232 -0.00269 -0.00024 0.00015 2.04051 2.60082 2.61493 2.64542 3.04699 2.72539 2.56220 2.47745 2.33520 2.33582 2.33975 2.06636 2.06218 2.06650 2.04680 2.28601 2.11082 1.88636 1.86818 2.24384 2.17115 2.21888 1.84441 2.21989 1.86434 1.92800 1.93129 1.91173 1.88919 1.90061 1.90248 1.93465 1.90458 1.93646 1.89383 1.89911 1.89430 1.96149 2.11839 2.20331 -3.14120 -0.00472 -0.00033 3.13615 -0.00406 -3.14109 3.13817 0.00114 -0.00064 -3.13739 -2.08859 2.10276 0.00489 1.04707 -1.04475 3.14056 1.04036 3.12505 -1.07175 -2.10675 -0.02206 2.06432 -0.00162 -3.14148 -3.13865 0.00468 0.00143 3.14118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000014 0.002161 0.000896 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.366385e-07 0.000000 1.079777 0.000000 1.376275 2.238023 0.000000 1.383767 2.148909 2.233996 0.000000 2.232228 3.295545 1.399788 2.216014 0.000000 2.694293 3.120853 1.612419 3.812692 2.666602 0.000000 3.486184 3.960698 2.349581 4.470157 3.062489 1.235754 0.000000 2.530587 2.818556 3.637597 1.442217 3.607032 5.167633 5.839129 0.000000 2.869693 2.901453 4.068428 2.097171 4.212281 5.494208 6.049958 1.093473 0.000000 3.390905 3.849089 4.281463 2.074193 3.897474 5.878648 6.470278 1.091257 1.773171 0.000000 2.880531 2.924232 4.070613 2.098406 4.203982 5.501403 6.343086 1.093542 1.778382 1.773555 0.000000 3.493635 3.969113 2.352479 4.478913 3.064847 1.236082 2.002834 5.847242 6.342580 6.483745 6.061239 0.000000 2.885267 2.857394 2.338334 4.219541 3.650834 1.238125 2.012688 5.401517 5.584849 6.270684 5.598809 2.014317 0.000000 2.183412 3.208564 2.177234 1.355852 1.311034 3.731182 4.209237 2.506477 3.219927 2.619988 3.207728 4.214924 4.499913 0.000000 3.217929 4.193244 3.233020 2.130780 2.138080 4.738584 5.124694 2.800424 3.558374 2.462233 3.539179 5.130547 5.567480 1.083105 0.000000 7.0714913 1.9736421 1.5778268 1 -291.640934385 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=562363706. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 9.97D-15 2.08D-09 XBig12= 4.79D+01 3.14D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.97D-15 2.08D-09 XBig12= 8.13D+00 4.64D-01. 45 vectors produced by pass 2 Test12= 9.97D-15 2.08D-09 XBig12= 1.90D-01 5.96D-02. 45 vectors produced by pass 3 Test12= 9.97D-15 2.08D-09 XBig12= 2.28D-03 6.14D-03. 45 vectors produced by pass 4 Test12= 9.97D-15 2.08D-09 XBig12= 2.36D-05 6.88D-04. 45 vectors produced by pass 5 Test12= 9.97D-15 2.08D-09 XBig12= 1.48D-07 6.44D-05. 44 vectors produced by pass 6 Test12= 9.97D-15 2.08D-09 XBig12= 9.13D-10 4.02D-06. 18 vectors produced by pass 7 Test12= 9.97D-15 2.08D-09 XBig12= 6.03D-12 3.72D-07. 3 vectors produced by pass 8 Test12= 9.97D-15 2.08D-09 XBig12= 4.14D-14 2.94D-08. 1 vectors produced by pass 9 Test12= 9.97D-15 2.08D-09 XBig12= 2.49D-16 2.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 336 with 48 vectors. Isotropic polarizability for W= 0.000000 101.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 22 23 24 25 26 27 28 29 30 31 O O O O O V V V V V -0.293046 -0.266736 -0.264904 -0.260032 -0.209100 0.073252 0.093218 0.104172 0.108165 0.124791 1.075780 1.409547 1.290562 1.055485 1.123469 0.123556 0.106757 0.198385 0.129232 0.128437 2.903495433905D+02 PT10603.200S 2021-03-12T12:58:03.000 -10.19174 -6.66461 -1.04874 -0.91135 -0.77604 -0.74605 -0.60846 -0.59358 -0.55607 -0.50756 -0.47788 -0.45293 -0.43728 -0.42937 -0.41944 -0.30315 -0.29305 -0.26674 -0.26490 -0.26003 -0.20910 0.07325 0.09322 0.10417 0.10816 0.12479 0.12952 0.14247 0.14492 0.14745 0.15108 0.16115 0.17220 0.17723 0.17975 0.19447 0.19766 0.20992 0.21382 0.21729 0.21942 0.22199 0.22293 0.24539 0.24966 0.25628 0.26620 0.27239 0.27590 0.29867 0.30216 0.31224 0.32263 0.32746 0.34864 0.35397 0.35842 0.36374 0.37269 0.37459 0.37746 0.38993 0.40541 0.40773 0.41775 0.43294 0.44918 0.45611 0.45891 0.47905 0.51250 0.52371 0.56636 0.56732 0.58584 0.60607 0.61762 0.63807 0.67274 0.70604 0.70887 0.73199 0.74486 0.75169 0.75605 0.77897 0.77945 0.80102 0.80855 0.81614 0.83309 0.85500 0.87648 0.89825 0.90148 0.93857 0.97221 1.00252 1.01311 1.03116 1.05240 1.07403 1.07477 1.08221 1.13247 1.16263 1.16311 1.17157 1.21781 1.27839 1.28881 1.32271 1.32721 1.36857 1.41681 1.44290 1.47041 1.49977 1.53718 1.54956 1.56353 1.58669 1.61289 1.61935 1.68339 1.70561 1.70668 1.76178 1.78925 1.79277 1.81484 1.84531 1.86374 1.87356 1.89197 1.93987 1.97701 1.97852 2.00326 2.02816 2.08044 2.09549 2.14273 2.20610 2.20701 2.26068 2.29163 2.30928 2.31927 2.35293 2.36593 2.39620 2.41421 2.44083 2.54431 2.59086 2.60336 2.62550 2.64045 2.65355 2.65577 2.72534 2.74768 2.75830 2.79214 2.81083 2.84521 2.86310 2.90048 2.91623 2.92753 2.95864 2.97321 3.00506 3.07890 3.10553 3.11489 3.12287 3.17973 3.19364 3.20200 3.31051 3.33200 3.58334 3.72483 3.77301 3.82664 3.88225 3.91241 3.95270 4.04282 4.11030 4.13657 4.21302 4.67727 4.94388 5.17535 5.45392 14.94055 23.96292 24.10546 24.15584 24.34909 35.70530 35.89731 22 23 24 25 26 27 28 29 30 31 O|O|O|O|O|V|V|V|V|V -0.29305 -0.26674 -0.26490 -0.26003 -0.20910 0.07325 0.09322 0.10417 0.10816 0.12479 0.00003 0.01304 0.00046 -0.02007 0.00004 -0.00570 -0.00190 -0.00002 0.01011 0.00371 0.00004 0.02132 0.00074 -0.03228 0.00006 -0.00953 -0.00235 -0.00004 0.01658 0.00603 -0.00459 0.00082 0.06804 0.01290 -0.09804 0.00125 0.01208 -0.01422 -0.01450 -0.00495 -0.00019 0.05603 0.00783 -0.06903 -0.00890 0.00976 0.00901 -0.00112 -0.01253 -0.01609 0.00482 0.00675 -0.07574 0.00402 0.10926 0.00188 0.01143 0.01621 -0.01426 -0.00541 -0.00007 -0.06458 -0.00217 0.09471 -0.00021 0.03845 -0.01227 0.00033 -0.05503 -0.01953 -0.00787 0.00380 0.10938 0.01826 -0.15419 0.00298 0.02370 -0.01567 -0.02102 0.00176 -0.00044 0.07997 0.01224 -0.09504 -0.01395 0.00483 0.00121 -0.00123 -0.01211 -0.02186 0.00839 0.01223 -0.12171 0.00556 0.17171 0.00310 0.02100 0.01711 -0.01998 -0.00039 -0.00121 -0.10178 -0.00375 0.16964 0.00085 -0.03956 0.22632 -0.00679 -0.28491 -0.00596 0.00420 -0.00802 0.09728 0.00469 -0.17741 0.03465 0.01042 -0.07099 0.09996 -0.03905 0.00075 0.07997 0.01124 -0.09296 -0.01592 0.04598 0.18223 -0.00359 0.02216 -0.12936 -0.00439 0.00147 -0.10815 -0.00621 0.19683 0.03476 0.02467 0.09171 0.09035 -0.04127 0.00438 -0.34555 -0.00425 -0.34547 -0.00140 -1.10797 1.27186 -0.85176 -4.47332 24.92729 -0.00219 -0.01753 0.03156 0.01129 -0.04168 0.54020 0.98242 0.21597 -0.82134 -1.91865 -0.00297 0.12363 0.00573 0.11062 -0.00141 0.50039 1.80990 0.36589 -1.71600 -11.25085 0.00283 -0.00455 -0.03642 0.01841 0.04569 0.52087 1.01600 -0.11056 -0.87456 -2.67633 -0.01033 -0.00074 0.00961 0.00081 0.00074 -0.00010 -0.00010 0.00366 0.00092 0.00057 -0.00230 0.00059 0.00153 -0.00380 0.00112 -0.00104 0.00331 -0.00005 0.00009 0.00437 0.01179 -0.00330 -0.00391 0.00324 -0.01128 -0.00084 0.00093 0.00307 0.00544 0.00260 0.00791 -0.00031 -0.00612 -0.00040 -0.00230 -0.00026 0.00046 -0.00156 0.00065 0.00127 -0.00966 -0.00393 0.00243 0.00408 0.00991 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-0.03472 -0.90438 3.42140 0.38090 0.46343 -1.45537 0.00185 0.00467 0.00454 -0.00595 -0.00088 -0.00013 0.00196 -0.00597 0.00409 -0.00350 -0.00152 0.00837 0.00264 -0.00988 0.00076 0.00131 0.00218 -0.00100 0.00339 0.00154 0.01842 -0.01007 -0.02072 0.00831 -0.00979 0.00078 -0.00128 0.00147 0.00068 0.00351 0.00186 0.01188 -0.00560 -0.01410 -0.00107 -0.00008 0.00399 0.00374 0.00753 -0.00607 -0.01639 -0.01043 0.01752 0.00832 0.00877 0.00075 -0.00089 -0.00082 0.00175 0.00287 -0.00022 0.00266 0.00023 -0.01705 0.00003 0.00715 -0.00238 -0.00012 -0.00029 0.00154 -0.00051 0.00674 0.00053 -0.02912 0.00019 0.00644 -0.04923 -0.00054 -0.06960 0.03251 -0.00027 0.03090 0.00089 -0.04048 -0.00010 -0.22685 0.86003 -0.00574 0.22073 -0.08762 0.00003 0.01033 -0.00013 -0.00118 0.00041 -1.48606 6.51365 0.06566 3.51912 -2.69031 -0.00126 -0.00115 -0.00563 0.00090 0.00681 0.00334 -0.00625 -0.00521 -0.00889 0.00105 -0.00010 -0.00330 -0.00058 0.00128 0.00062 -0.00213 0.00165 -0.00047 -0.00195 0.00089 0.00139 -0.00143 0.00622 0.00108 -0.00755 0.00284 -0.00554 0.00575 -0.00816 0.00108 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 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 15 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10438 0.88473 0.19826 0.24060 0.20074 0.74931 0.47446 0.52570 0.48105 0.46200 0.25526 0.20447 0.29636 0.15344 0.03170 -0.01904 0.03160 0.01018 0.01174 0.01783 0.01447 0.01853 0.27177 0.49145 0.07352 -0.01584 0.00900 0.00744 0.00939 1.10470 0.88467 0.19203 0.23510 0.18237 0.77008 0.47001 0.53322 0.45227 0.49817 0.23097 0.15790 0.24385 0.09828 0.01318 -0.08823 0.01174 0.01387 0.01424 0.01603 0.02132 0.01658 1.09527 0.89610 0.27433 0.24743 0.27910 0.85049 0.62440 0.57513 0.63278 0.60305 0.42739 0.28419 0.45405 -0.19697 -0.05092 -0.01903 -0.04731 0.00851 0.00406 0.00866 0.00946 0.00958 1.09566 0.89567 0.23184 0.29857 0.23193 0.88720 0.53905 0.64915 0.53865 0.78932 0.34714 0.38374 0.37794 -0.01778 -0.03242 0.00449 -0.02155 0.00592 0.00381 0.00870 0.00767 0.00988 1.13178 0.85545 0.16531 0.16667 0.16585 0.58902 0.36898 0.37243 0.36989 0.29012 0.19358 0.19850 0.20854 0.04066 0.00926 0.02242 0.01354 0.00334 0.01735 0.01873 0.00371 0.01966 0.25713 0.54409 0.33556 0.01941 0.00387 0.00387 0.00424 1.10433 0.88502 0.22359 0.18857 0.22576 0.73654 0.53037 0.47145 0.53446 0.46750 0.32156 0.16879 0.33207 0.13192 0.00195 -0.01186 0.00530 0.00817 0.01096 0.01469 0.01365 0.01611 0.27237 0.48490 0.04991 -0.00751 0.00958 0.00580 0.00613 0.27217 0.48537 0.06823 0.01659 0.00965 0.00331 0.00905 0.27239 0.48501 0.04897 -0.00814 0.00598 0.00481 0.01072 0.25706 0.54416 0.33553 0.01937 0.00356 0.00444 0.00397 0.25781 0.54512 0.36100 0.00782 0.00425 0.00332 0.00419 1.10444 0.88476 0.21370 0.21541 0.20746 0.75943 0.49558 0.48015 0.48896 0.40546 0.24956 0.08059 0.27037 0.00772 0.04453 0.01284 0.04351 0.01180 0.01472 0.02897 0.02710 0.02825 0.27268 0.49823 0.06546 -0.03820 0.01136 0.00277 0.01046 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H C N N B H C H H H H H C H -0.347744 0.153277 -0.072349 0.030236 -0.234585 -0.224788 -0.168176 -0.380893 0.178814 0.135627 0.180257 -0.168102 -0.183504 -0.075316 0.177246 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 8 14 C C N N B C C -0.194467 -0.072349 0.030236 -0.234585 -0.744569 0.113804 0.101929 -1.00000 94.639 -7.668 120.450 15.803 -3.073 90.207 84.826 -1.400 104.746 11.853 1.567 82.250 -54.6515 0.0001 0.0004 0.0005 22.6354 39.5600 73.6801 153.3892 176.5349 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 73.4809 152.9538 175.7421 240.6266 271.8935 384.1232 553.8065 623.3621 671.2539 715.6462 717.6170 802.8972 857.5297 913.8014 976.0159 1056.1772 1081.7931 1133.9459 1148.0692 1160.1602 1180.4568 1192.1615 1234.0832 1270.5478 1399.5717 1422.2200 1457.0196 1482.1959 1520.5816 1543.8251 1567.9314 2256.3232 2301.3986 2313.0059 3037.4562 3101.6338 3136.6237 3218.2440 3254.0576 1.1722 2.3084 1.0721 2.5741 3.1288 2.6514 3.7142 3.1309 2.7826 1.4383 3.2880 1.3987 1.4290 1.7629 5.2801 3.6955 1.5672 1.3120 1.3045 1.0867 1.3112 1.1863 1.7917 2.7723 4.9349 4.3743 1.3275 1.0390 1.1520 6.0517 3.3802 1.0832 1.0953 1.0639 1.0339 1.1053 1.1021 1.0951 1.0971 0.0037 0.0318 0.0195 0.0878 0.1363 0.2305 0.6712 0.7168 0.7387 0.4340 0.9976 0.5313 0.6191 0.8673 2.9635 2.4288 1.0806 0.9940 1.0131 0.8618 1.0765 0.9934 1.6077 2.6368 5.6953 5.2131 1.6604 1.3448 1.5693 8.4981 4.8960 3.2491 3.4179 3.3534 5.6204 6.2648 6.3886 6.6825 6.8448 0.2021 0.8787 0.1034 4.1565 1.5978 1.1763 10.5868 11.8217 5.8577 33.0434 5.6211 36.3412 27.6017 7.5999 15.8526 16.8326 8.3823 60.7262 0.6629 10.2326 77.5857 36.7065 11.6690 38.4186 8.3968 9.1556 31.0026 9.6316 16.6568 89.4215 59.0625 486.8600 546.1122 467.6842 105.6448 33.5351 21.7203 17.9800 6.0048 0.04 0.00 -0.04 0.08 0.01 -0.09 -0.00 0.00 0.00 0.05 0.00 -0.05 -0.03 -0.00 0.04 -0.00 -0.00 0.00 -0.02 -0.02 0.00 -0.03 -0.00 0.04 0.08 0.17 0.57 0.34 0.04 -0.37 -0.55 -0.22 -0.06 -0.00 0.01 0.02 0.01 -0.00 -0.02 -0.01 -0.00 0.01 -0.02 -0.00 0.03 0.11 0.00 -0.13 0.15 -0.00 -0.17 0.04 -0.01 -0.06 0.09 0.01 -0.11 -0.01 -0.00 -0.02 -0.09 0.01 0.13 -0.08 -0.16 0.28 -0.11 -0.01 0.15 -0.30 0.12 -0.07 -0.37 -0.01 0.43 0.16 -0.15 0.33 -0.21 0.17 0.19 -0.10 0.05 0.10 0.01 0.00 -0.03 -0.03 0.00 0.02 -0.02 0.00 0.03 -0.04 0.00 0.05 0.01 0.00 -0.00 -0.02 -0.00 0.02 0.03 0.00 -0.03 -0.01 -0.01 0.00 -0.41 -0.39 -0.01 -0.01 -0.00 -0.00 0.01 -0.01 0.02 0.02 -0.01 -0.03 -0.04 0.01 -0.02 -0.00 0.35 0.44 0.40 0.01 -0.43 0.02 0.00 -0.02 0.04 0.00 -0.04 -0.04 -0.08 -0.06 -0.03 -0.10 -0.03 -0.01 -0.06 -0.11 -0.09 -0.05 0.04 -0.04 -0.04 -0.11 0.06 0.18 0.10 0.23 0.10 0.30 0.16 0.03 0.09 0.32 -0.10 0.24 0.24 0.25 0.01 0.15 0.03 0.10 0.13 0.24 0.24 -0.09 0.47 0.02 -0.09 -0.02 -0.02 -0.12 -0.00 0.01 0.10 0.03 -0.06 0.08 0.03 -0.04 0.17 0.03 -0.15 -0.12 0.01 0.17 0.12 0.03 -0.08 -0.11 -0.08 0.06 0.01 -0.23 0.28 -0.04 -0.01 -0.08 0.05 -0.10 -0.02 0.11 -0.11 -0.25 -0.21 0.16 -0.23 -0.43 0.05 -0.10 -0.23 -0.20 0.28 -0.07 0.01 0.13 -0.17 -0.00 0.24 0.08 -0.12 0.08 0.18 -0.26 0.15 -0.06 -0.12 -0.05 0.12 0.05 0.10 -0.11 0.04 -0.08 0.06 0.04 0.04 0.19 0.04 0.15 -0.10 -0.05 -0.10 -0.24 0.07 -0.22 -0.10 -0.39 -0.12 -0.24 0.05 -0.21 0.22 0.03 0.19 -0.06 0.31 -0.07 0.03 0.14 0.03 0.03 0.31 0.03 0.07 0.02 0.06 0.10 -0.02 0.08 -0.04 0.08 -0.04 0.08 -0.08 0.07 0.03 -0.04 0.02 -0.25 0.27 -0.19 -0.29 0.27 -0.24 0.06 -0.19 0.03 0.03 -0.16 0.01 0.06 -0.27 0.03 0.03 -0.16 0.01 -0.30 0.28 -0.22 -0.24 0.25 -0.19 0.06 -0.03 0.05 0.06 0.05 0.05 0.16 0.01 -0.18 0.36 0.03 -0.40 -0.09 -0.01 0.10 -0.17 -0.01 0.19 -0.04 -0.00 0.04 -0.01 -0.00 0.02 -0.06 0.13 -0.13 -0.03 0.00 0.03 0.06 -0.13 0.01 0.02 0.00 -0.02 -0.03 0.15 -0.05 0.14 -0.12 0.03 0.03 0.00 -0.03 0.13 0.01 -0.15 0.43 0.04 -0.48 -0.04 -0.00 0.05 -0.31 -0.03 0.35 0.15 0.01 -0.17 -0.02 -0.00 0.03 -0.17 -0.01 0.19 0.05 0.00 -0.06 0.18 -0.29 0.30 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.00 0.00 -0.31 0.26 -0.09 -0.10 0.01 0.09 0.09 0.01 -0.10 0.32 0.03 -0.36 0.09 0.03 -0.11 -0.64 0.01 0.65 -0.02 0.02 0.03 0.00 -0.02 -0.00 -0.00 0.04 -0.02 0.00 -0.02 0.04 -0.04 0.09 -0.09 0.02 -0.07 0.01 0.02 -0.07 0.02 0.02 -0.06 0.01 0.01 -0.06 0.01 0.13 -0.12 0.03 0.09 -0.04 -0.03 -0.07 0.02 0.03 0.13 0.08 -0.18 0.07 -0.09 -0.05 -0.19 -0.31 0.48 -0.02 -0.09 -0.00 0.00 0.09 0.00 0.06 -0.17 0.03 -0.09 0.07 -0.06 -0.10 0.13 -0.12 -0.07 0.29 -0.04 -0.08 0.28 -0.04 -0.07 0.26 -0.05 -0.08 0.28 -0.05 -0.01 0.02 -0.03 -0.10 0.16 -0.13 0.07 -0.12 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