Gaussian 16 GINC-IRENE3745 ZOUBRITL H_H-TS1 ES64L-G16RevC.01 12-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(calcfc,ts,maxstep=5,nofreeze,noeigentest) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,chelpg) optcyc=300 scfcyc=300 86.86720000000001 0 1 AuxInfo=1/0/N:1,2,15,4,7,6,5/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHHHC3H/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;/rC:1.6078,-.0743,-.0605;-.2581,-1.6151,.6732;.4032,-2.3596,1.0828;-1.6255,-1.5259,.5843;.2204,-.4807,.0934;-1.8463,-.3394,-.0437;-3.0451,-2.1943,.888;-3.1705,-.5754,.0363;-3.8484,-1.209,.3467;2.1595,-.852,-.5877;1.6203,.8451,-.6408;2.0521,.1004,.9193;-3.4002,-2.2118,2.0391;-3.342,-3.1583,.2294;-.7521,.2981,-.3439;-.6708,1.2444,-.8367; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=H_H-TS1.log nprocshared=64 mem=60GB chk=H_H-TS1.chk # opt=(calcfc,ts,maxstep=5,nofreeze,noeigentest) freq wb97xd/genecp sc 1/5=1,6=300,8=5,10=4,11=1,18=20,26=3,29=2000,38=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=2,72=13,74=-58,140=1/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/15=8,20=3,28=1,96=20/1,2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=5,10=4,11=1,18=20,26=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 1/5=1,6=300,8=5,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 H_H-TS1 Add virtual bond connecting atoms H9 and H8 Dist= 1.85D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 15 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 1.4538 1.0895 1.0873 1.0899 1.0767 1.3732 1.3609 1.3605 1.5982 1.3205 1.3015 1.3817 1.2047 1.2047 0.9785 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 4 4 9 9 13 7 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 7 7 7 9 15 15 15 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 15 9 13 14 13 14 14 8 6 16 16 109.5649 107.6891 109.7978 109.8455 110.0569 109.85 132.9296 121.5028 105.5676 104.3693 147.6768 107.9538 127.8528 120.1927 111.9502 113.405 98.2657 116.7101 116.718 102.3203 102.3075 115.984 100.5545 104.7079 128.1841 127.108 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 7 2 2 2 6 6 6 1 1 2 2 4 4 4 13 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 15 15 15 15 15 15 9 9 9 2 15 2 15 2 15 6 7 6 7 1 15 1 15 15 15 9 13 14 9 13 14 6 16 6 16 5 16 8 8 8 55.9763 -124.8399 175.4164 -5.3998 -65.0055 114.1783 -179.9619 -0.1025 -0.0251 179.8343 -0.7782 179.9824 179.276 0.0367 0.0068 -179.9141 -179.8672 71.804 -71.5507 -0.0103 -108.3392 108.3061 -179.3372 0.6628 -0.032 179.968 0.015 -179.985 0.0456 119.8229 -119.7364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.17543 0.00040 0.00465 0.00631 0.00748 0.01466 0.02176 0.03163 0.04124 0.04919 0.05601 0.06041 0.06168 0.06298 0.06627 0.07932 0.08363 0.10361 0.11243 0.13960 0.16644 0.16827 0.17574 0.18230 0.19907 0.22135 0.22323 0.22977 0.25658 0.32873 0.34499 0.34790 0.35560 0.37931 0.39177 0.39612 0.42125 0.44307 0.51341 0.59143 0.62656 0.91082 4.414069249e-10 0.00000000e+00 Linear search 1 2 0.00011051 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.74468 2.06101 2.05800 2.06094 2.03614 2.58012 2.61680 2.61648 3.02071 2.53971 2.49288 2.62236 2.28050 2.28056 1.80714 2.03798 1.92117 1.90343 1.92098 1.90336 1.91164 1.90303 2.30472 2.10946 1.86900 1.86535 2.52546 1.89237 2.19668 2.20419 1.88231 1.89791 1.72381 2.04813 2.04786 1.77361 1.77344 2.01234 1.71390 1.91020 2.15701 2.21598 1.05705 -2.08484 -3.13866 0.00264 -1.05170 2.08960 -3.14153 -0.00006 0.00000 3.14147 -0.00035 3.14149 3.14129 -0.00006 0.00005 -3.14147 3.14036 1.25519 -1.25794 -0.00136 -1.88653 1.88353 -3.14125 0.00098 0.00009 -3.14087 -0.00009 3.14084 0.00130 2.10297 -2.10002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00005 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00004 -0.00005 0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00003 -0.00003 0.00001 -0.00008 0.00000 -0.00001 0.00000 0.00024 0.00033 0.00025 0.00034 0.00022 0.00032 0.00000 0.00002 0.00000 0.00003 0.00007 -0.00001 0.00007 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 0.00004 0.00006 0.00002 -0.00006 -0.00010 0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00004 -0.00005 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00005 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00004 -0.00005 0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00003 -0.00003 0.00001 -0.00008 0.00000 -0.00001 0.00000 0.00024 0.00033 0.00025 0.00034 0.00022 0.00032 0.00000 0.00002 0.00000 0.00003 0.00007 -0.00001 0.00007 -0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00001 0.00004 0.00006 0.00002 -0.00006 -0.00010 0.00001 -0.00002 -0.00001 0.00002 -0.00003 -0.00004 -0.00005 2.74466 2.06101 2.05800 2.06094 2.03614 2.58012 2.61680 2.61647 3.02071 2.53970 2.49289 2.62241 2.28050 2.28056 1.80714 2.03799 1.92119 1.90343 1.92098 1.90336 1.91164 1.90301 2.30473 2.10947 1.86899 1.86537 2.52543 1.89239 2.19672 2.20415 1.88231 1.89790 1.72384 2.04813 2.04787 1.77357 1.77341 2.01236 1.71382 1.91020 2.15700 2.21598 1.05728 -2.08451 -3.13841 0.00297 -1.05148 2.08991 -3.14153 -0.00004 0.00001 3.14150 -0.00029 3.14148 3.14135 -0.00007 0.00005 -3.14148 3.14038 1.25523 -1.25794 -0.00132 -1.88646 1.88355 -3.14132 0.00088 0.00010 -3.14088 -0.00010 3.14086 0.00127 2.10294 -2.10007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000449 0.000111 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.516600e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 15 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 1.4524 1.0906 1.089 1.0906 1.0775 1.3653 1.3848 1.3846 1.5985 1.344 1.3192 1.3877 1.2068 1.2068 0.9563 1.0785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 4 4 9 9 13 7 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 7 7 7 9 15 15 15 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 15 9 13 14 13 14 14 8 6 16 16 110.0749 109.0588 110.0642 109.0544 109.529 109.0355 132.0508 120.8633 107.0858 106.8769 144.6983 108.4248 125.8605 126.291 107.8484 108.7425 98.7672 117.3492 117.3337 101.6203 101.6107 115.2988 98.1995 109.4464 123.5874 126.9662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 7 2 2 2 6 6 6 1 1 2 2 4 4 4 13 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 15 15 15 15 15 15 9 9 2 15 2 15 2 15 6 7 6 7 1 15 1 15 15 15 9 13 14 9 13 14 6 16 6 16 5 16 8 8 60.5644 -119.4524 -179.832 0.1511 -60.2581 119.725 -179.9965 -0.0036 0.0003 179.9931 -0.0203 179.994 179.9825 -0.0032 0.0028 -179.9928 179.9295 71.9172 -72.0745 -0.0777 -108.0901 107.9182 -179.9806 0.056 0.0051 -179.9584 -0.0049 179.9569 0.0747 120.4914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.86720000000001 AuxInfo=1/0/N:1,2,15,4,7,6,5/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHHHC3H/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;/rC:1.6078,-.0743,-.0605;-.2581,-1.6151,.6732;.4032,-2.3596,1.0828;-1.6255,-1.5259,.5843;.2204,-.4807,.0934;-1.8463,-.3394,-.0437;-3.0451,-2.1943,.888;-3.1705,-.5754,.0363;-3.8484,-1.209,.3467;2.1595,-.852,-.5877;1.6203,.8451,-.6408;2.0521,.1004,.9193;-3.4002,-2.2118,2.0391;-3.342,-3.1583,.2294;-.7521,.2981,-.3439;-.6708,1.2444,-.8367; 0.000000 2.528585 0.000000 2.825039 1.076725 0.000000 3.602352 1.373228 2.249272 0.000000 1.453815 1.360892 2.131367 2.177353 0.000000 3.464295 2.159620 3.226554 1.360482 2.076101 0.000000 5.200339 2.854714 3.457795 1.598231 3.772487 2.397030 0.000000 4.805433 3.157336 4.129128 1.894902 3.392705 1.347403 1.833505 0.000000 5.587810 3.628007 4.465684 2.257961 4.141287 2.217445 1.381704 0.978452 0.000000 1.089511 2.831343 2.854458 4.019138 2.088411 4.074892 5.573793 5.373450 6.090589 0.000000 1.087302 3.362661 3.836985 4.202106 2.063109 3.711740 5.774195 5.042606 5.924653 1.781456 0.000000 1.089875 2.887951 2.966012 4.035053 2.091587 4.039600 5.589999 5.339610 6.071121 1.785869 1.781804 0.000000 5.835817 3.477732 3.924543 2.395070 4.459963 3.202867 1.204669 2.596431 2.017588 6.297494 6.460002 6.027233 0.000000 5.839084 3.476902 3.923337 2.395170 4.458532 3.202714 1.204671 2.595713 2.017410 6.020984 6.434927 6.339611 2.043057 0.000000 2.405857 2.222421 3.230172 2.225191 1.320479 1.301485 3.603838 2.599255 3.512201 3.139963 2.452686 3.081935 4.357831 4.356906 0.000000 2.744744 3.259930 4.222232 3.256577 2.153012 2.125821 4.520674 3.212814 4.185303 3.530933 2.333910 3.436054 5.259732 5.258815 1.070000 0.000000 7.9280557 1.9411225 1.5958849 -10.29179 -6.79903 -1.16608 -1.01840 -0.87661 -0.84219 -0.72660 -0.69514 -0.66873 -0.58846 -0.58308 -0.55501 -0.54687 -0.51236 -0.51150 -0.47027 -0.41641 -0.40594 -0.37001 -0.36282 -0.31251 0.03608 0.05251 0.05467 0.05900 0.07474 0.08226 0.08365 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-0.00690 0.00828 -0.00873 -0.00664 0.00647 -0.00012 -0.00315 0.00491 0.00135 -0.01030 0.00364 -0.00509 -0.01635 0.00407 -0.00202 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10432 0.88496 0.18333 0.22621 0.23020 0.73855 0.46113 0.53594 0.54500 0.48644 0.14960 0.31948 0.33999 0.14823 -0.01856 -0.00523 0.00730 0.00939 0.01428 0.00912 0.01520 0.01227 1.10432 0.88471 0.23771 0.20427 0.20254 0.74618 0.52608 0.47567 0.49470 0.48317 0.18544 0.17260 0.33362 0.04949 -0.03623 0.04195 0.03142 0.00799 0.01412 0.01171 0.01764 0.02348 0.26992 0.48617 0.03123 -0.04276 0.00766 0.01015 0.00838 1.10456 0.88452 0.24816 0.20186 0.17557 0.76700 0.54837 0.48229 0.44334 0.49389 0.17500 0.17283 0.28309 0.17079 -0.05104 -0.04005 -0.02339 0.01018 0.01452 0.01366 0.02548 0.01699 1.09526 0.89602 0.25745 0.26503 0.28132 0.85659 0.59030 0.60645 0.63848 0.59860 0.30569 0.34539 0.48148 -0.20158 0.00489 -0.07065 -0.03929 0.00698 0.00771 0.00615 0.01103 0.01260 1.09544 0.89580 0.28595 0.25238 0.24976 0.87361 0.63624 0.57747 0.57594 0.70553 0.37667 0.32140 0.46111 -0.21474 0.03225 -0.05029 -0.00882 0.00545 0.00603 0.00554 0.00978 0.01006 1.13223 0.85463 0.14333 0.14994 0.18389 0.62054 0.33375 0.35440 0.40187 0.39181 0.09812 0.17105 0.26677 -0.04770 0.00776 0.00009 0.02553 0.01363 0.01242 0.01453 0.01199 0.01871 0.18619 0.41902 0.09058 -0.03108 0.03287 0.01693 0.00669 0.25804 0.59042 0.17864 0.05374 0.00800 0.00522 0.00330 0.27172 0.47846 0.03341 -0.00391 0.00576 0.00892 0.00716 0.27230 0.48434 0.04592 0.01230 0.00332 0.01135 0.00770 0.27177 0.47834 0.02598 -0.00842 0.00483 0.00518 0.01175 0.26112 0.54836 0.21230 0.02420 0.00255 0.00233 0.00850 0.26112 0.54834 0.21229 0.02423 0.00238 0.00675 0.00424 1.10430 0.88469 0.21918 0.23005 0.20283 0.75897 0.48111 0.50968 0.49020 0.41119 0.09042 0.16679 0.27724 0.10200 0.03455 0.05643 0.02782 0.00911 0.02658 0.01272 0.02784 0.03186 0.27087 0.48232 0.02417 -0.04041 0.00293 0.01437 0.00890 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C N N B H H H H H H H C H -0.397156 -0.212586 0.229251 -0.117610 0.044094 -0.102578 -0.159274 0.278798 -0.097357 0.198482 0.162771 0.210572 -0.059358 -0.059357 -0.155543 0.236851 -0.00000 6.4893 3.9448 -1.8458 7.8154 -56.2463 -51.4434 -47.5495 -13.5943 5.7876 0.9731 -4.4999 0.3030 4.1969 -13.5943 5.7876 0.9731 181.9973 148.8601 -45.0998 79.0691 81.0831 -30.7861 54.8647 47.8869 -19.0094 -11.6989 -1173.8361 -603.0160 -165.4637 -384.9101 152.5065 -347.0649 99.7709 111.8669 105.7638 -371.5117 -227.2441 -123.7229 72.1903 60.6481 -104.6157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 86.86720000000001 AuxInfo=1/0/N:1,2,15,4,7,6,5/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHHHC3H/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;/rC:1.6482,-.0956,-.0497;-.2848,-1.5588,.6616;.3624,-2.3061,1.0901;-1.6439,-1.4745,.5621;.2378,-.4214,.0694;-1.9263,-.2859,-.0896;-3.0246,-2.2052,.9009;-3.247,-.6413,.0504;-3.8968,-1.2691,.3638;2.1621,-.8633,-.6293;1.7503,.8619,-.5583;2.1002,-.0225,.9402;-3.3719,-2.226,2.0565;-3.3017,-3.1904,.2613;-.7905,.3226,-.3725;-.6694,1.2676,-.8778; 0.000000 2.526559 0.000000 2.799723 1.077480 0.000000 3.621284 1.365343 2.235133 0.000000 1.452421 1.384752 2.146931 2.211937 0.000000 3.579775 2.208817 3.272745 1.384582 2.174155 0.000000 5.214370 2.825188 3.393844 1.598492 3.810130 2.423072 0.000000 4.926570 3.160686 4.108593 1.877737 3.491822 1.374866 1.794077 0.000000 5.682894 3.635814 4.443444 2.270916 4.230887 2.248359 1.387691 0.956296 0.000000 1.090640 2.852695 2.876957 4.034735 2.094393 4.164079 5.571797 5.456192 6.153178 0.000000 1.089045 3.389671 3.831404 4.270224 2.080517 3.880004 5.859762 5.253892 6.105833 1.775116 0.000000 1.090601 2.850636 2.873503 4.033559 2.094230 4.164432 5.570439 5.455958 6.152273 1.781611 1.774876 0.000000 5.846059 3.452682 3.858213 2.404989 4.498381 3.234152 1.206790 2.559573 2.014116 6.300507 6.527627 6.003826 0.000000 5.846035 3.453101 3.859367 2.404818 4.498047 3.232768 1.206818 2.558372 2.014000 6.005166 6.528078 6.298963 2.038991 0.000000 2.495290 2.205581 3.221512 2.197969 1.343958 1.319178 3.605912 2.672503 3.567129 3.192219 2.604067 3.193504 4.365659 4.364470 0.000000 2.813445 3.241309 4.208121 3.246812 2.138440 2.148097 4.557557 3.339075 4.288600 3.552466 2.474190 3.555295 5.302723 5.300956 1.078454 0.000000 7.6396533 1.9124638 1.5645510 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=631999587. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 9.74D-15 1.96D-09 XBig12= 7.41D-02 6.75D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.74D-15 1.96D-09 XBig12= 8.54D-03 2.01D-02. 45 vectors produced by pass 2 Test12= 9.74D-15 1.96D-09 XBig12= 2.30D-04 3.39D-03. 45 vectors produced by pass 3 Test12= 9.74D-15 1.96D-09 XBig12= 2.72D-06 3.23D-04. 45 vectors produced by pass 4 Test12= 9.74D-15 1.96D-09 XBig12= 2.10D-08 2.10D-05. 45 vectors produced by pass 5 Test12= 9.74D-15 1.96D-09 XBig12= 1.32D-10 1.53D-06. 45 vectors produced by pass 6 Test12= 9.74D-15 1.96D-09 XBig12= 7.78D-13 8.51D-08. 12 vectors produced by pass 7 Test12= 9.74D-15 1.96D-09 XBig12= 3.84D-15 6.38D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 327 with 51 vectors. 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6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88498 0.17921 0.22861 0.23088 0.73789 0.45431 0.54051 0.54674 0.48478 0.14161 0.32776 0.33934 0.14976 -0.01777 -0.00101 0.00348 0.00977 0.01468 0.00816 0.01678 0.01079 1.10436 0.88471 0.23746 0.20173 0.20183 0.74723 0.52408 0.47546 0.49321 0.47304 0.18285 0.18112 0.33732 0.06521 -0.03558 0.04224 0.03401 0.00759 0.01441 0.01117 0.01678 0.02319 0.27005 0.48623 0.03181 -0.04260 0.00742 0.01021 0.00849 1.10458 0.88454 0.24777 0.19961 0.17610 0.76577 0.54633 0.48283 0.44516 0.49196 0.18332 0.18525 0.28870 0.13854 -0.02752 -0.03988 -0.02450 0.01004 0.01468 0.01304 0.02391 0.01739 1.09531 0.89607 0.25274 0.26337 0.28087 0.85652 0.58461 0.60477 0.63709 0.60726 0.29871 0.36718 0.49163 -0.20156 0.00084 -0.06047 -0.03405 0.00627 0.00754 0.00532 0.01011 0.01164 1.09553 0.89578 0.28138 0.24824 0.24694 0.87994 0.63011 0.57220 0.57013 0.73078 0.37830 0.32755 0.46102 -0.20345 0.01453 -0.05947 -0.01149 0.00507 0.00601 0.00510 0.00910 0.00978 1.13227 0.85463 0.14089 0.15092 0.18321 0.62292 0.32885 0.35644 0.40325 0.39669 0.09935 0.16572 0.26412 -0.06677 0.00842 -0.00057 0.02761 0.01351 0.01316 0.01475 0.01029 0.02050 0.18637 0.41852 0.10091 -0.03068 0.02972 0.01874 0.00725 0.25752 0.58502 0.15347 0.05801 0.00850 0.00530 0.00338 0.27128 0.47833 0.02832 -0.00743 0.00528 0.00893 0.00758 0.27115 0.48245 0.04731 0.01391 0.00333 0.01184 0.00712 0.27128 0.47829 0.02849 -0.00734 0.00479 0.00508 0.01193 0.26049 0.54750 0.20611 0.02726 0.00246 0.00227 0.00856 0.26049 0.54746 0.20604 0.02719 0.00227 0.00692 0.00410 1.10442 0.88479 0.21350 0.22515 0.19848 0.76076 0.47971 0.50914 0.48240 0.42307 0.08739 0.18379 0.27794 0.10828 0.03381 0.06063 0.03122 0.00877 0.02686 0.01196 0.02750 0.03133 0.26977 0.48410 0.02880 -0.04528 0.00289 0.01387 0.00861 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C N N B H H H H H H H C H -0.395590 -0.223444 0.228397 -0.127616 0.018224 -0.093071 -0.140168 0.269170 -0.071194 0.207709 0.162884 0.207474 -0.054650 -0.054476 -0.170894 0.237244 -0.00000 ./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 -0.417019 -0.406409 -0.374400 -0.368250 -0.310859 0.036438 0.053296 0.054106 0.059201 0.074375 1.340061 0.920513 1.398954 1.493816 1.198205 0.139414 0.110940 0.772236 0.177601 0.142742 2.908440791602D+02 6.1847 3.5696 -1.6765 7.3351 -53.7745 -51.1950 -47.6277 -12.0273 5.2022 0.8220 -2.9087 -0.3293 3.2380 -12.0273 5.2022 0.8220 173.5835 145.1515 -43.2382 76.8439 74.4754 -28.2356 54.9630 46.4618 -18.3375 -11.0297 -1140.5849 -592.1144 -166.3378 -359.5569 142.9860 -337.5477 99.0117 109.0672 104.4064 -362.6027 -228.1035 -121.7553 69.1254 58.2088 -102.9492 0 -292.1048168 4.893E-9 4.471E-6 -2.162584,-0.2448182,2.4074023,-8.9419783,3.8677049,0.611124 C01 [X(C4H9B1N2)] 2.4332535 1.4043936 -0.6596052 -0.000009446 0.000002379 -0.000000230 -0.000000611 0.000002252 0.000003085 0.000001305 0.000004855 0.000006674 -0.000000524 0.000003391 -0.000001721 0.000000672 -0.000001142 0.000002694 -0.000005033 -0.000004017 -0.000001719 0.000003862 -0.000004291 0.000003817 0.000010471 -0.000002609 -0.000005119 -0.000008434 -0.000008328 -0.000001707 0.000000951 0.000002285 0.000003970 -0.000001955 0.000003505 -0.000003319 -0.000002282 0.000008171 0.000000465 -0.000000707 0.000002874 0.000001917 0.000003369 -0.000004223 0.000004329 0.000009495 -0.000003702 -0.000005433 -0.000001132 -0.000001402 -0.000007703 86.86720000000001 AuxInfo=1/0/N:1,2,15,4,7,6,5/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHHHC3H/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;/rC:1.6482,-.0956,-.0497;-.2848,-1.5588,.6616;.3624,-2.3061,1.0901;-1.6439,-1.4745,.5621;.2378,-.4214,.0694;-1.9263,-.2859,-.0896;-3.0246,-2.2052,.9009;-3.247,-.6413,.0504;-3.8968,-1.2691,.3638;2.1621,-.8633,-.6293;1.7503,.8619,-.5583;2.1002,-.0225,.9402;-3.3719,-2.226,2.0565;-3.3017,-3.1904,.2613;-.7905,.3226,-.3725;-.6694,1.2676,-.8778; Gaussian 16 GINC-IRENE3745 ZOUBRITL H_H-TS1 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 86.86720000000001 AuxInfo=1/0/N:1,2,15,4,7,6,5/CRV:2.3,3.3,4.3,5.4/rA:16nCC3HC3NNB4HHHHHHHC3H/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;/rC:1.6482,-.0956,-.0497;-.2848,-1.5588,.6616;.3624,-2.3061,1.0901;-1.6439,-1.4745,.5621;.2378,-.4214,.0694;-1.9263,-.2859,-.0896;-3.0246,-2.2052,.9009;-3.247,-.6413,.0504;-3.8968,-1.2691,.3638;2.1621,-.8633,-.6293;1.7503,.8619,-.5583;2.1002,-.0225,.9402;-3.3719,-2.226,2.0565;-3.3017,-3.1904,.2613;-.7905,.3226,-.3725;-.6694,1.2676,-.8778; H_H-TS1 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 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 15 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 1.4524 1.0906 1.089 1.0906 1.0775 1.3653 1.3848 1.3846 1.5985 1.344 1.3192 1.3877 1.2068 1.2068 0.9563 1.0785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 4 4 9 9 13 7 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 7 7 7 9 15 15 15 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 15 9 13 14 13 14 14 8 6 16 16 110.0749 109.0588 110.0642 109.0544 109.529 109.0355 132.0508 120.8633 107.0858 106.8769 144.6983 108.4248 125.8605 126.291 107.8484 108.7425 98.7672 117.3492 117.3337 101.6203 101.6107 115.2988 98.1995 109.4464 123.5874 126.9662 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 7 2 2 2 6 6 6 1 1 2 2 4 4 4 13 14 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 7 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 15 15 15 15 15 15 9 9 9 2 15 2 15 2 15 6 7 6 7 1 15 1 15 15 15 9 13 14 9 13 14 6 16 6 16 5 16 8 8 8 60.5644 -119.4524 -179.832 0.1511 -60.2581 119.725 -179.9965 -0.0036 0.0003 179.9931 -0.0203 179.994 179.9825 -0.0032 0.0028 -179.9928 179.9295 71.9172 -72.0745 -0.0777 -108.0901 107.9182 -179.9806 0.056 0.0051 -179.9584 -0.0049 179.9569 0.0747 120.4914 -120.3225 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.16409 0.00037 0.00366 0.00530 0.00703 0.01330 0.02100 0.02798 0.04252 0.04757 0.05140 0.05999 0.06119 0.06138 0.06688 0.07646 0.07967 0.10375 0.11473 0.13390 0.14570 0.15087 0.16466 0.17922 0.19132 0.21583 0.21945 0.22586 0.24250 0.30703 0.34315 0.34541 0.35149 0.36893 0.37730 0.38052 0.38679 0.43078 0.45642 0.52080 0.58329 0.84162 R15 A23 A17 A11 A12 1 0.79171 0.28495 -0.27648 0.26256 -0.22852 A20 A21 R12 A16 A24 Angle between quadratic step and forces= 70.55 degrees. 1 2 0.00004460 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 2.74468 2.06101 2.05800 2.06094 2.03614 2.58012 2.61680 2.61648 3.02071 2.53971 2.49288 2.62236 2.28050 2.28056 1.80714 2.03798 1.92117 1.90343 1.92098 1.90336 1.91164 1.90303 2.30472 2.10946 1.86900 1.86535 2.52546 1.89237 2.19668 2.20419 1.88231 1.89791 1.72381 2.04813 2.04786 1.77361 1.77344 2.01234 1.71390 1.91020 2.15701 2.21598 1.05705 -2.08484 -3.13866 0.00264 -1.05170 2.08960 -3.14153 -0.00006 0.00000 3.14147 -0.00035 3.14149 3.14129 -0.00006 0.00005 -3.14147 3.14036 1.25519 -1.25794 -0.00136 -1.88653 1.88353 -3.14125 0.00098 0.00009 -3.14087 -0.00009 3.14084 0.00130 2.10297 -2.10002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00004 -0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00009 0.00000 -0.00001 0.00000 0.00003 0.00007 0.00003 0.00007 0.00002 0.00006 0.00000 0.00002 0.00000 0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00000 0.00004 0.00006 0.00003 0.00006 0.00008 0.00004 -0.00003 -0.00005 0.00001 -0.00002 -0.00001 0.00002 -0.00006 -0.00006 -0.00007 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00004 -0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00009 0.00000 -0.00001 0.00000 0.00003 0.00007 0.00003 0.00007 0.00002 0.00006 0.00000 0.00002 0.00000 0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00001 -0.00000 0.00004 0.00006 0.00003 0.00006 0.00008 0.00004 -0.00003 -0.00005 0.00001 -0.00002 -0.00001 0.00002 -0.00006 -0.00006 -0.00007 2.74466 2.06101 2.05800 2.06094 2.03614 2.58012 2.61680 2.61648 3.02071 2.53970 2.49289 2.62240 2.28050 2.28056 1.80715 2.03799 1.92118 1.90343 1.92099 1.90336 1.91164 1.90302 2.30473 2.10947 1.86899 1.86536 2.52543 1.89239 2.19672 2.20414 1.88232 1.89790 1.72383 2.04812 2.04787 1.77359 1.77341 2.01236 1.71382 1.91020 2.15700 2.21598 1.05708 -2.08477 -3.13863 0.00271 -1.05169 2.08966 -3.14153 -0.00004 0.00001 3.14149 -0.00033 3.14148 3.14132 -0.00006 0.00006 -3.14147 3.14041 1.25525 -1.25791 -0.00130 -1.88645 1.88357 -3.14128 0.00092 0.00010 -3.14088 -0.00010 3.14086 0.00125 2.10291 -2.10009 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.000134 0.000045 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.085706e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 15 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 1.4524 1.0906 1.089 1.0906 1.0775 1.3653 1.3848 1.3846 1.5985 1.344 1.3192 1.3877 1.2068 1.2068 0.9563 1.0785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 10 10 11 3 3 4 2 2 6 1 1 2 4 4 4 4 9 9 13 7 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 7 7 7 9 15 15 15 10 11 12 11 12 12 4 5 5 6 7 7 2 15 15 15 9 13 14 13 14 14 8 6 16 16 110.0749 109.0588 110.0642 109.0544 109.529 109.0355 132.0508 120.8633 107.0858 106.8769 144.6983 108.4248 125.8605 126.291 107.8484 108.7425 98.7672 117.3492 117.3337 101.6203 101.6107 115.2988 98.1995 109.4464 123.5874 126.9662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 7 2 2 2 6 6 6 1 1 2 2 4 4 4 13 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 7 7 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 15 15 15 15 15 15 9 9 2 15 2 15 2 15 6 7 6 7 1 15 1 15 15 15 9 13 14 9 13 14 6 16 6 16 5 16 8 8 60.5644 -119.4524 -179.832 0.1511 -60.2581 119.725 -179.9965 -0.0036 0.0003 179.9931 -0.0203 179.994 179.9825 -0.0032 0.0028 -179.9928 179.9295 71.9172 -72.0745 -0.0777 -108.0901 107.9182 -179.9806 0.056 0.0051 -179.9584 -0.0049 179.9569 0.0747 120.4914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 2.526559 0.000000 2.799723 1.077480 0.000000 3.621284 1.365343 2.235133 0.000000 1.452421 1.384752 2.146931 2.211937 0.000000 3.579775 2.208817 3.272745 1.384582 2.174155 0.000000 5.214370 2.825188 3.393844 1.598492 3.810130 2.423072 0.000000 4.926570 3.160686 4.108593 1.877737 3.491822 1.374866 1.794077 0.000000 5.682894 3.635814 4.443444 2.270916 4.230887 2.248359 1.387691 0.956296 0.000000 1.090640 2.852695 2.876957 4.034735 2.094393 4.164079 5.571797 5.456192 6.153178 0.000000 1.089045 3.389671 3.831404 4.270224 2.080517 3.880004 5.859762 5.253892 6.105833 1.775116 0.000000 1.090601 2.850636 2.873503 4.033559 2.094230 4.164432 5.570439 5.455958 6.152273 1.781611 1.774876 0.000000 5.846059 3.452682 3.858213 2.404989 4.498381 3.234152 1.206790 2.559573 2.014116 6.300507 6.527627 6.003826 0.000000 5.846035 3.453101 3.859367 2.404818 4.498047 3.232768 1.206818 2.558372 2.014000 6.005166 6.528078 6.298963 2.038991 0.000000 2.495290 2.205581 3.221512 2.197969 1.343958 1.319178 3.605912 2.672503 3.567129 3.192219 2.604067 3.193504 4.365659 4.364470 0.000000 2.813445 3.241309 4.208121 3.246812 2.138440 2.148097 4.557557 3.339075 4.288600 3.552466 2.474190 3.555295 5.302723 5.300956 1.078454 0.000000 7.6396533 1.9124638 1.5645510 1 -292.104816838 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 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=631999587. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 9.74D-15 1.96D-09 XBig12= 4.14D+01 2.61D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 9.74D-15 1.96D-09 XBig12= 4.31D+00 3.67D-01. 48 vectors produced by pass 2 Test12= 9.74D-15 1.96D-09 XBig12= 6.93D-02 4.21D-02. 48 vectors produced by pass 3 Test12= 9.74D-15 1.96D-09 XBig12= 5.53D-04 4.26D-03. 48 vectors produced by pass 4 Test12= 9.74D-15 1.96D-09 XBig12= 4.22D-06 3.15D-04. 48 vectors produced by pass 5 Test12= 9.74D-15 1.96D-09 XBig12= 2.41D-08 1.79D-05. 45 vectors produced by pass 6 Test12= 9.74D-15 1.96D-09 XBig12= 1.66D-10 1.69D-06. 12 vectors produced by pass 7 Test12= 9.74D-15 1.96D-09 XBig12= 1.02D-12 1.14D-07. 3 vectors produced by pass 8 Test12= 9.74D-15 1.96D-09 XBig12= 5.76D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 348 with 51 vectors. Isotropic polarizability for W= 0.000000 89.94 Bohr**3. 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-0.00175 0.00220 -0.00528 0.00712 0.01187 -0.00660 -0.01385 0.00738 -0.01474 -0.01589 -0.00416 -0.00155 0.00146 0.00140 -0.00103 -0.00181 -0.03418 -0.00000 -0.00379 -0.00001 -0.00001 0.00660 -0.00136 0.00006 -0.00460 0.00850 -0.05060 0.00001 -0.00249 -0.00002 -0.00001 0.00811 -0.03273 0.00004 0.02856 0.03481 -0.02307 -0.00006 -0.01279 0.00002 0.00003 -0.24590 0.71830 0.00095 0.03028 0.28881 -0.02195 0.00001 -0.02868 -0.00002 0.00007 -1.91534 5.86109 0.01702 -0.85190 2.02394 0.00032 -0.00013 0.00331 -0.00017 0.00040 -0.00231 0.00127 0.00066 0.00294 0.00040 -0.00028 0.00178 -0.00263 0.00232 -0.00536 -0.00628 0.00797 -0.00912 -0.00682 0.00593 0.00017 0.00330 0.00155 0.00431 -0.00993 0.00329 -0.00422 -0.01698 0.00377 -0.00323 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88498 0.17921 0.22861 0.23088 0.73789 0.45431 0.54051 0.54674 0.48478 0.14161 0.32776 0.33934 0.14976 -0.01777 -0.00101 0.00348 0.00977 0.01468 0.00816 0.01678 0.01079 1.10436 0.88471 0.23746 0.20173 0.20183 0.74723 0.52408 0.47546 0.49321 0.47304 0.18285 0.18112 0.33732 0.06521 -0.03558 0.04224 0.03401 0.00759 0.01441 0.01117 0.01678 0.02319 0.27005 0.48623 0.03181 -0.04260 0.00742 0.01021 0.00849 1.10458 0.88454 0.24777 0.19961 0.17610 0.76577 0.54633 0.48283 0.44516 0.49196 0.18332 0.18525 0.28870 0.13854 -0.02752 -0.03988 -0.02450 0.01004 0.01468 0.01304 0.02391 0.01739 1.09531 0.89607 0.25274 0.26337 0.28087 0.85652 0.58461 0.60477 0.63709 0.60726 0.29871 0.36718 0.49163 -0.20156 0.00084 -0.06047 -0.03405 0.00627 0.00754 0.00532 0.01011 0.01164 1.09553 0.89578 0.28138 0.24824 0.24694 0.87994 0.63011 0.57220 0.57013 0.73078 0.37830 0.32755 0.46102 -0.20345 0.01453 -0.05947 -0.01149 0.00507 0.00601 0.00510 0.00910 0.00978 1.13227 0.85463 0.14089 0.15092 0.18321 0.62292 0.32885 0.35644 0.40325 0.39669 0.09935 0.16572 0.26412 -0.06677 0.00842 -0.00057 0.02761 0.01351 0.01316 0.01475 0.01029 0.02050 0.18637 0.41852 0.10091 -0.03068 0.02972 0.01874 0.00725 0.25752 0.58502 0.15347 0.05801 0.00850 0.00530 0.00338 0.27128 0.47833 0.02832 -0.00743 0.00528 0.00893 0.00758 0.27115 0.48245 0.04731 0.01391 0.00333 0.01184 0.00712 0.27128 0.47829 0.02849 -0.00734 0.00479 0.00508 0.01193 0.26049 0.54750 0.20611 0.02726 0.00246 0.00227 0.00856 0.26049 0.54746 0.20604 0.02719 0.00227 0.00692 0.00410 1.10442 0.88479 0.21350 0.22515 0.19848 0.76076 0.47971 0.50914 0.48240 0.42307 0.08739 0.18379 0.27794 0.10828 0.03381 0.06063 0.03122 0.00877 0.02686 0.01196 0.02750 0.03133 0.26977 0.48410 0.02880 -0.04528 0.00289 0.01387 0.00861 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C H C N N B H H H H H H H C H -0.395590 -0.223444 0.228397 -0.127616 0.018224 -0.093071 -0.140168 0.269170 -0.071194 0.207709 0.162884 0.207474 -0.054650 -0.054476 -0.170894 0.237244 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 15 C C C N N B C 0.182477 0.004953 -0.127616 0.018224 0.176099 -0.320487 0.066350 -0.00000 110.376 13.041 89.987 -5.095 -14.732 69.465 96.601 4.876 88.124 -1.219 -14.390 68.776 -1171.9189 -12.4381 -11.0410 -0.0009 -0.0008 -0.0004 15.4997 73.5680 143.9259 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 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 -1171.9188 73.4853 143.9201 238.0449 271.5961 305.4601 482.5588 619.4251 621.7073 653.2884 763.9586 764.6073 833.8776 889.4249 962.9234 964.5773 1008.0984 1056.2234 1096.1605 1111.4289 1154.8019 1159.3540 1180.6656 1200.5937 1278.0176 1290.4170 1400.8504 1430.5380 1464.9638 1486.1293 1520.8935 1567.9328 1618.6251 1812.8632 1990.7906 2485.2536 2532.7657 3069.4329 3149.4890 3170.0528 3279.2714 3284.9990 1.0825 1.0888 2.4624 1.3553 2.1194 2.7236 2.9254 4.4827 2.9719 2.8943 3.1717 1.3622 1.4455 1.8560 1.3830 1.0501 4.7971 4.0569 1.4942 1.0396 1.3145 1.3440 1.3460 1.2468 1.3890 3.4410 5.0629 3.3318 1.2857 1.0365 1.1490 3.7761 5.1011 1.0699 1.0621 1.0555 1.1197 1.0331 1.1065 1.1049 1.0983 1.1008 0.8759 0.0035 0.0301 0.0452 0.0921 0.1497 0.4014 1.0134 0.6768 0.7278 1.0906 0.4692 0.5922 0.8651 0.7555 0.5756 2.8723 2.6666 1.0578 0.7566 1.0328 1.0643 1.1055 1.0589 1.3367 3.3760 5.8538 4.0173 1.6257 1.3488 1.5659 5.4695 7.8743 2.0716 2.4800 3.8411 4.2321 5.7346 6.4666 6.5418 6.9585 6.9992 3378.9248 0.0229 1.7962 4.9037 4.1392 2.2451 11.3899 15.1289 16.7209 12.3790 14.3522 25.1643 32.1423 0.5147 64.7270 3.2212 78.8255 2.0169 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