Gaussian 16 GINC-IRENE3744 ZOUBRITL NH2_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/genecpscrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,chelpg) optcyc=300 scfcyc=300 100.8739 0 1 AuxInfo=1/0/N:1,2,4,15,7,16,6,5/CRV:2.3,3.3,4.3,5.4/rA:18nCC3HC3NNB4HHHHHHHC3NHH/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;/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;-.6404,1.5982,-1.0209;-1.061,1.5397,-1.9263;-1.109,2.2969,-.4802; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=NH2_H-TS1.log nprocshared=64 mem=60GB chk=NH2_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 NH2_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 R17 R18 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 15 16 16 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 17 18 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 1.47 1.0 1.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 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 15 15 17 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 16 16 16 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 17 18 18 109.5649 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 127.108 109.4712 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 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 5 5 6 6 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 15 15 15 15 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 16 16 16 16 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 17 18 17 18 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 119.8663 -120.1337 -60.1337 59.8663 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.17697 0.00038 0.00165 0.00465 0.00473 0.00633 0.01417 0.01835 0.03144 0.03389 0.04146 0.04613 0.05010 0.06110 0.06194 0.06222 0.06618 0.07921 0.08359 0.10510 0.13726 0.13859 0.16641 0.16818 0.16980 0.17412 0.18200 0.19268 0.22132 0.22289 0.22646 0.23269 0.25759 0.33342 0.34479 0.34817 0.35297 0.35862 0.37911 0.40158 0.42134 0.46124 0.50251 0.50329 0.51383 0.59455 0.64262 0.91652 1.017061435e-12 0.00000000e+00 Linear search 1 2 0.00032314 0.00000012 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2.73754 2.05709 2.06305 2.06555 2.03524 2.56337 2.64723 2.63706 3.02076 2.54505 2.49434 2.62410 2.28185 2.28147 1.80587 2.60394 1.90718 1.90903 1.89751 1.91692 1.94280 1.89604 1.89872 1.91112 2.31131 2.10352 1.86836 1.87168 2.52785 1.88362 2.21478 2.19201 1.87636 1.89321 1.72886 2.04955 2.05081 1.76903 1.76959 2.01001 1.71026 1.91506 2.15184 2.21418 1.96536 2.01106 1.94758 0.29443 -2.83793 2.36687 -0.76549 -1.79679 1.35403 3.12590 -0.00379 -0.01237 3.14113 0.02527 -3.12419 -3.11916 0.01455 0.00585 3.14024 3.13382 1.25056 -1.26501 0.00418 -1.87909 1.88853 3.12272 0.04669 -0.01113 -3.08716 0.00345 3.07653 -0.00323 2.10023 -2.10819 -3.04151 -0.78046 0.17725 2.43830 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00006 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00102 -0.00075 -0.00099 -0.00071 -0.00098 -0.00070 -0.00005 0.00001 0.00002 0.00008 0.00025 0.00002 0.00020 -0.00004 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00005 0.00005 0.00005 -0.00019 -0.00021 0.00004 0.00002 -0.00003 -0.00001 -0.00005 -0.00006 -0.00006 -0.00023 -0.00033 -0.00026 -0.00035 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00006 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00102 -0.00075 -0.00099 -0.00071 -0.00098 -0.00070 -0.00005 0.00001 0.00002 0.00008 0.00025 0.00002 0.00020 -0.00004 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00005 0.00005 0.00005 -0.00019 -0.00021 0.00004 0.00002 -0.00003 -0.00001 -0.00005 -0.00006 -0.00006 -0.00023 -0.00033 -0.00026 -0.00035 2.73755 2.05709 2.06305 2.06555 2.03524 2.56338 2.64723 2.63705 3.02076 2.54506 2.49434 2.62410 2.28185 2.28147 1.80586 2.60388 1.90718 1.90903 1.89749 1.91695 1.94280 1.89606 1.89869 1.91111 2.31130 2.10352 1.86836 1.87167 2.52785 1.88362 2.21478 2.19201 1.87636 1.89322 1.72886 2.04954 2.05082 1.76903 1.76958 2.01002 1.71026 1.91505 2.15184 2.21418 1.96534 2.01105 1.94753 0.29341 -2.83867 2.36588 -0.76620 -1.79777 1.35333 3.12585 -0.00377 -0.01236 3.14120 0.02553 -3.12418 -3.11896 0.01452 0.00586 3.14021 3.13382 1.25055 -1.26502 0.00424 -1.87903 1.88858 3.12253 0.04648 -0.01109 -3.08713 0.00341 3.07652 -0.00328 2.10016 -2.10826 -3.04174 -0.78079 0.17699 2.43795 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001570 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.109889e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 15 16 16 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 17 18 1.4486 1.0886 1.0917 1.093 1.077 1.3565 1.4009 1.3955 1.5985 1.3468 1.3199 1.3886 1.2075 1.2073 0.9556 1.3779 1.0092 1.0102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 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 15 15 17 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 16 16 16 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 17 18 18 108.7195 109.8315 111.3144 108.635 108.7886 109.4992 132.4281 120.5226 107.0491 107.2392 144.8351 107.9233 126.8977 125.5931 107.5075 108.473 99.0562 117.4306 117.503 101.3579 101.3899 115.1653 97.9909 109.7247 123.2912 126.863 112.6066 115.225 111.5883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 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 5 5 6 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 15 15 15 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 16 16 16 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 17 18 17 16.8696 -162.6013 135.6114 -43.8595 -102.9487 77.5804 179.1009 -0.2169 -0.7088 179.9733 1.4481 -179.0031 -178.7149 0.8339 0.3353 179.9224 179.5549 71.6515 -72.4798 0.2396 -107.6638 108.2049 178.9186 2.6752 -0.6378 -176.8811 0.1974 176.2723 -0.1849 120.334 -120.7907 -174.2654 -44.7169 10.1557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.8739 AuxInfo=1/0/N:1,2,4,15,7,16,6,5/CRV:2.3,3.3,4.3,5.4/rA:18nCC3HC3NNB4HHHHHHHC3NHH/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;/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;-.6404,1.5982,-1.0209;-1.061,1.5397,-1.9263;-1.109,2.2968,-.4802; 0.000000 2.528585 0.000000 2.825039 1.076725 0.000000 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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 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10431 0.88493 0.18107 0.22957 0.23041 0.73706 0.45517 0.54280 0.54512 0.49286 0.15133 0.32746 0.34233 0.16900 -0.02370 -0.00081 0.00861 0.00947 0.01399 0.00884 0.01501 0.01223 1.10432 0.88470 0.23735 0.20409 0.20368 0.74454 0.52494 0.47504 0.49650 0.47468 0.17775 0.17100 0.33784 -0.03421 -0.04541 0.03191 0.03246 0.00801 0.01417 0.01174 0.01766 0.02367 0.26994 0.48739 0.03003 -0.05013 0.00763 0.01017 0.00845 1.10456 0.88451 0.24832 0.20167 0.17598 0.76488 0.54847 0.48151 0.44371 0.50050 0.17616 0.17278 0.28369 0.23109 -0.05714 -0.04362 -0.02903 0.01026 0.01463 0.01372 0.02545 0.01706 1.09526 0.89602 0.25782 0.26518 0.28179 0.85529 0.59057 0.60692 0.63905 0.60994 0.31408 0.34294 0.48221 -0.18528 0.02419 -0.06944 -0.05208 0.00696 0.00796 0.00607 0.01042 0.01299 1.09542 0.89580 0.28449 0.25358 0.25211 0.87130 0.63335 0.57872 0.58029 0.70970 0.36392 0.31755 0.46329 -0.27641 0.04579 -0.05880 -0.01434 0.00540 0.00613 0.00549 0.00927 0.01019 1.13224 0.85461 0.14347 0.14970 0.18387 0.62140 0.33399 0.35368 0.40117 0.39572 0.10000 0.17370 0.27200 -0.03797 0.00767 -0.00245 0.02155 0.01359 0.01257 0.01453 0.01196 0.01881 0.18607 0.42091 0.08869 -0.04728 0.03293 0.01689 0.00671 0.25808 0.59037 0.17633 0.05913 0.00799 0.00522 0.00330 0.27194 0.48066 0.03479 -0.00365 0.00574 0.00889 0.00723 0.26990 0.46403 0.03085 -0.00606 0.00351 0.01233 0.00784 0.27193 0.48062 0.02600 -0.00938 0.00482 0.00534 0.01164 0.26117 0.54808 0.21253 0.02295 0.00254 0.00232 0.00850 0.26117 0.54806 0.21237 0.02343 0.00237 0.00675 0.00424 1.10436 0.88500 0.22421 0.20907 0.20203 0.75098 0.49010 0.50042 0.49700 0.33388 0.12811 0.04309 0.23581 0.15334 0.08108 0.11516 0.05933 0.01355 0.03176 0.01880 0.03435 0.04841 1.09536 0.89597 0.32235 0.22812 0.24233 0.84876 0.70152 0.54405 0.56431 0.71170 0.62795 0.33485 0.34801 -0.08541 0.08650 -0.00482 -0.01315 0.00340 0.00622 0.00583 0.00377 0.00418 0.27355 0.40114 -0.01152 -0.00897 0.01622 0.00808 0.01879 0.27352 0.40126 -0.01181 -0.00890 0.01659 0.01542 0.01113 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C H C N N B H H H H H H H C N H H -0.437060 -0.096422 0.236514 -0.169150 0.001150 -0.032245 -0.175786 0.295078 -0.100410 0.194385 0.217607 0.209034 -0.058099 -0.058389 -0.159863 -0.471824 0.302692 0.302789 -0.00000 4.8498 4.2222 -2.0488 6.7487 -61.1498 -56.3848 -51.4832 -16.9760 7.7866 1.4081 -4.8105 -0.0455 4.8560 -16.9760 7.7866 1.4081 193.4461 123.7512 -32.6545 75.2424 74.6923 -26.3643 54.3540 39.9599 -11.5278 -8.3670 -1203.3231 -698.0551 -199.3673 -366.2478 140.2634 -344.2658 133.7220 108.7441 129.7572 -386.4576 -235.6846 -148.5758 79.6760 62.1432 -104.3831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.8739 AuxInfo=1/0/N:1,2,4,15,7,16,6,5/CRV:2.3,3.3,4.3,5.4/rA:18nCC3HC3NNB4HHHHHHHC3NHH/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;/rC:1.5935,-.0302,-.0724;-.3097,-1.5663,.6458;.3542,-2.2947,1.0803;-1.66,-1.5143,.5277;.1991,-.3999,.0602;-1.9732,-.3143,-.1121;-3.0295,-2.2769,.8407;-3.281,-.7094,.01;-3.92,-1.3562,.3045;2.206,-.9173,.0785;1.7804,.3562,-1.0762;1.8768,.7233,.6671;-3.3934,-2.3172,1.9914;-3.2817,-3.2606,.1878;-.849,.3257,-.3744;-.7144,1.5127,-1.061;-1.6001,1.9667,-1.2283;-.0334,2.155,-.6812; 0.000000 2.549067 0.000000 2.827142 1.077003 0.000000 3.626000 1.356474 2.229625 0.000000 1.448641 1.400856 2.157505 2.217358 0.000000 3.578218 2.215704 3.280292 1.395472 2.180830 0.000000 5.220544 2.817891 3.392204 1.598516 3.815312 2.423954 0.000000 4.922311 3.157134 4.107696 1.882427 3.494248 1.371651 1.791761 0.000000 5.683177 3.632473 4.444192 2.276463 4.235676 2.246965 1.388613 0.955624 0.000000 1.088565 2.659324 2.516014 3.937573 2.072614 4.226824 5.462682 5.491437 6.145868 0.000000 1.091717 3.321140 3.702953 4.231726 2.088894 3.933011 5.808906 5.285205 6.110038 1.770960 0.000000 1.093043 3.165934 3.405425 4.187426 2.108177 4.062766 5.753508 5.393264 6.169079 1.773743 1.784157 0.000000 5.861627 3.447247 3.856752 2.406596 4.506853 3.233162 1.207501 2.554154 2.011649 6.080494 6.582193 6.226750 0.000000 5.854152 3.451566 3.866395 2.407333 4.507328 3.237718 1.207301 2.557376 2.011959 5.968131 6.348541 6.535342 2.038493 0.000000 2.486655 2.216155 3.229531 2.203830 1.346783 1.319946 3.606215 2.670965 3.566561 3.329142 2.721598 2.944908 4.365290 4.369864 0.000000 2.946891 3.543701 4.497054 3.546972 2.397878 2.413133 4.830956 3.559890 4.513420 3.966410 2.749863 3.213065 5.582373 5.561998 1.377944 0.000000 3.939870 4.202390 5.225741 3.899298 3.240114 2.566770 4.932836 3.394238 4.332774 4.950947 3.747612 4.150582 5.651080 5.670857 1.996607 1.009236 0.000000 2.791448 3.960492 4.801304 4.191738 2.670435 3.191278 5.561917 4.385188 5.329654 3.876979 2.584869 2.741608 6.199417 6.374610 2.026265 1.010215 1.670134 0.000000 3.8681155 1.6916789 1.1995577 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 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=999772395. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 51 vectors produced by pass 0 Test12= 1.14D-14 1.75D-09 XBig12= 7.89D-02 5.37D-02. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.14D-14 1.75D-09 XBig12= 8.50D-03 2.49D-02. 51 vectors produced by pass 2 Test12= 1.14D-14 1.75D-09 XBig12= 2.73D-04 2.69D-03. 51 vectors produced by pass 3 Test12= 1.14D-14 1.75D-09 XBig12= 3.22D-06 4.26D-04. 51 vectors produced by pass 4 Test12= 1.14D-14 1.75D-09 XBig12= 2.45D-08 2.60D-05. 51 vectors produced by pass 5 Test12= 1.14D-14 1.75D-09 XBig12= 1.46D-10 1.60D-06. 50 vectors produced by pass 6 Test12= 1.14D-14 1.75D-09 XBig12= 8.81D-13 1.13D-07. 13 vectors produced by pass 7 Test12= 1.14D-14 1.75D-09 XBig12= 4.90D-15 7.22D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 369 with 57 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 101.996 4.338 98.503 -1.118 -15.151 77.123 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 6 6 1 6 7 7 5 1 1 1 1 1 1 1 6 7 1 1 0.004880226 -0.007317137 0.003532644 -0.012160151 -0.010220871 0.005102231 0.000542033 0.000327946 -0.000146571 0.009569560 -0.004790787 0.002772791 0.058428968 0.022741208 -0.010092754 -0.061894419 0.011113389 -0.007827546 -0.001820325 -0.000005885 -0.000059474 0.013935613 0.003920616 -0.001587617 -0.002633338 -0.004724079 0.002389204 0.001767084 -0.000059279 0.000275000 0.000967891 -0.000124105 0.000397202 0.001736127 -0.000121390 0.000103205 -0.000589803 -0.001275676 0.001234367 -0.000564373 -0.001759643 0.000314480 -0.016785729 0.033531459 -0.018011278 0.015768623 -0.047711997 0.025389910 -0.005398785 -0.000927963 -0.009828880 -0.005749202 0.007404193 0.006043086 0.061894419 0.016075926 8 -347.469038841 PT107330.400S 2021-03-12T13:31:34.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 15 16 C C C N N B C N 0.183965 0.140092 -0.169150 0.001150 0.262832 -0.392684 -0.159863 0.133657 -0.00000 -10.30458 -10.28468 -6.80216 -1.15049 -1.03072 -1.00847 -0.84703 -0.83051 -0.73156 -0.68905 -0.66413 -0.60941 -0.58456 -0.57993 -0.56192 -0.53822 -0.50958 -0.50561 -0.46491 -0.42760 -0.41106 -0.39441 -0.37116 -0.35692 -0.28488 0.03301 0.04936 0.05878 0.06537 0.07488 0.07851 0.08592 0.08714 0.08896 0.09754 0.10747 0.11212 0.11709 0.12252 0.12865 0.13509 0.14342 0.15009 0.15498 0.16110 0.16221 0.16942 0.17995 0.18336 0.18426 0.19085 0.19644 0.20950 0.21383 0.21507 0.22432 0.22904 0.24021 0.24402 0.25287 0.25414 0.26283 0.26835 0.27047 0.27242 0.28602 0.29894 0.30689 0.31695 0.32235 0.33316 0.34065 0.34409 0.35053 0.35999 0.36543 0.37359 0.37614 0.39404 0.40672 0.41146 0.43257 0.45412 0.46225 0.47040 0.49887 0.52922 0.53502 0.54257 0.55160 0.57314 0.60407 0.63612 0.65185 0.65865 0.66031 0.68278 0.69281 0.69975 0.70398 0.70459 0.72233 0.72717 0.74928 0.75590 0.76652 0.79128 0.81084 0.82069 0.84289 0.85582 0.87621 0.88145 0.91107 0.93547 0.95200 0.96211 0.96604 0.97450 1.00523 1.01563 1.04966 1.07742 1.08856 1.11488 1.13812 1.14441 1.16586 1.23105 1.25016 1.27798 1.28776 1.32274 1.32767 1.37080 1.39619 1.40604 1.41256 1.42097 1.49894 1.51253 1.53861 1.54633 1.60042 1.63514 1.64118 1.66305 1.68392 1.68727 1.70922 1.72509 1.76123 1.76938 1.79396 1.80336 1.80899 1.85731 1.88806 1.89816 1.91162 1.91369 1.92484 1.95274 1.99617 2.03613 2.05770 2.06808 2.08770 2.11099 2.13592 2.16958 2.20395 2.21359 2.23532 2.24153 2.27494 2.29271 2.33630 2.35667 2.44625 2.48996 2.52797 2.54177 2.55787 2.56531 2.59079 2.61170 2.62469 2.65625 2.67178 2.69681 2.72842 2.75665 2.75979 2.78863 2.79254 2.82531 2.84960 2.87213 2.89252 2.91099 2.93142 2.94940 2.98668 3.02346 3.04635 3.07186 3.08470 3.11393 3.13259 3.18692 3.22539 3.24674 3.32002 3.48460 3.58713 3.61301 3.70462 3.79356 3.82571 3.85788 3.88970 3.94902 4.03137 4.04915 4.13096 4.17286 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1.69800 0.00124 0.00505 -0.00035 0.00419 0.00737 -0.00907 -0.00554 0.00238 0.00179 0.00532 -0.00017 -0.00103 0.00020 0.00091 -0.00172 -0.00663 -0.00476 0.00595 0.00037 0.00579 -0.00576 -0.00794 0.00024 -0.00571 -0.00828 -0.00510 -0.00237 0.00005 0.00110 0.00265 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 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 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10432 0.88497 0.18123 0.22846 0.22951 0.73555 0.45557 0.54035 0.54349 0.49764 0.15054 0.34844 0.33855 0.13810 -0.00852 0.01172 0.00889 0.01189 0.01113 0.00995 0.01394 0.01423 1.10435 0.88469 0.23823 0.19712 0.20553 0.74429 0.52065 0.46940 0.49865 0.45265 0.19004 0.18231 0.35463 -0.12222 0.02746 0.00747 0.03554 0.00748 0.01471 0.01127 0.01676 0.02295 0.27035 0.48702 0.03609 -0.05496 0.00752 0.00999 0.00892 1.10457 0.88453 0.24855 0.19864 0.17657 0.76270 0.54472 0.48271 0.44550 0.49737 0.17955 0.18576 0.29407 0.19861 -0.00283 -0.04920 -0.02330 0.01009 0.01518 0.01305 0.02361 0.01757 1.09526 0.89610 0.24804 0.26087 0.29288 0.84780 0.57589 0.60172 0.65883 0.62340 0.29769 0.37198 0.50982 -0.20443 0.00658 -0.05246 -0.05803 0.00577 0.00723 0.00485 0.00906 0.01193 1.09548 0.89580 0.27600 0.24891 0.25650 0.87163 0.62084 0.57384 0.58797 0.74517 0.37401 0.33123 0.48877 -0.25914 0.03693 -0.06158 -0.00464 0.00469 0.00579 0.00474 0.00809 0.01024 1.13228 0.85459 0.14028 0.15163 0.18260 0.62412 0.32856 0.35757 0.40122 0.40102 0.10398 0.16959 0.26968 -0.06528 0.00867 -0.00313 0.02273 0.01331 0.01358 0.01482 0.00991 0.02114 0.18651 0.41901 0.10379 -0.05436 0.02925 0.01989 0.00700 0.25762 0.58523 0.15140 0.06792 0.00840 0.00548 0.00334 0.27101 0.47766 0.04261 0.00761 0.00644 0.01036 0.00537 0.27083 0.47261 0.03941 -0.00661 0.00348 0.00604 0.01231 0.27173 0.47895 0.02409 -0.01588 0.00375 0.00897 0.00871 0.26058 0.54697 0.20989 0.02771 0.00250 0.00228 0.00845 0.26060 0.54694 0.20974 0.03014 0.00219 0.00689 0.00417 1.10445 0.88495 0.22282 0.21551 0.19169 0.76296 0.49984 0.50090 0.47807 0.28639 0.10798 0.03074 0.21442 0.13337 0.10733 0.07748 0.08774 0.02023 0.03174 0.02356 0.03853 0.04153 1.09523 0.89602 0.25961 0.24263 0.30486 0.84000 0.59536 0.56844 0.67288 0.68863 0.37803 0.31949 0.57627 -0.08665 0.02035 -0.01245 0.07664 0.00387 0.00230 0.00688 0.00405 0.00618 0.26799 0.40465 -0.01557 -0.00796 0.01783 0.01044 0.01432 0.26837 0.40871 0.00444 -0.00823 0.01510 0.01357 0.01471 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C H C N N B H H H H H H H C N H H -0.449963 -0.063966 0.235069 -0.208024 -0.010781 -0.111268 -0.152866 0.288917 -0.079391 0.178932 0.201930 0.219668 -0.058383 -0.060668 -0.062249 -0.458603 0.308308 0.283338 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.411063 -0.394409 -0.371157 -0.356916 -0.284883 0.033008 0.049362 0.058779 0.065369 0.074883 1.323572 1.177436 1.387352 1.469873 1.411912 0.181882 0.146236 0.165929 0.210547 0.173774 3.460049080500D+02 5.6599 5.5094 -1.2896 8.0032 -58.6082 -53.9701 -55.9079 -14.6425 6.3149 0.9077 -2.4461 2.1920 0.2541 -14.6425 6.3149 0.9077 188.7489 134.8799 -17.0085 81.2415 72.6828 -24.3688 59.1409 36.3311 -12.7188 -8.4437 -1180.8886 -701.6150 -218.3369 -371.7773 130.0223 -350.8920 118.4373 85.9864 139.5152 -386.2780 -237.8839 -151.9648 70.2228 60.8613 -102.7718 0 -347.4690388 6.664E-9 2.252E-6 -1.8186311,1.62968,0.1889511,-10.8863601,4.6949635,0.6748387 C01 [X(C4H10B1N3)] 2.2267939 2.1675562 -0.507357 0.000001488 -0.000001934 -0.000001670 0.000000986 -0.000001395 -0.000003504 -0.000000344 -0.000003080 -0.000004966 -0.000001453 0.000000313 -0.000001444 -0.000000376 -0.000000510 -0.000000597 0.000000065 0.000000749 0.000002460 -0.000000896 0.000000304 -0.000000972 -0.000000096 0.000002277 0.000002319 -0.000000399 0.000001739 0.000001436 -0.000000436 -0.000002625 -0.000003978 0.000000012 -0.000000087 -0.000000778 0.000001541 -0.000003138 -0.000000577 0.000000707 -0.000001911 -0.000000904 -0.000002024 0.000001766 -0.000002998 0.000000123 0.000004354 -0.000000530 0.000000006 -0.000001446 0.000005584 0.000000710 0.000003474 0.000006107 0.000000387 0.000001148 0.000005013 100.8739 AuxInfo=1/0/N:1,2,4,15,7,16,6,5/CRV:2.3,3.3,4.3,5.4/rA:18nCC3HC3NNB4HHHHHHHC3NHH/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;/rC:1.5935,-.0302,-.0724;-.3097,-1.5663,.6458;.3542,-2.2947,1.0803;-1.66,-1.5143,.5277;.1991,-.3999,.0602;-1.9732,-.3143,-.1121;-3.0295,-2.2769,.8407;-3.281,-.7094,.0099;-3.92,-1.3562,.3045;2.206,-.9173,.0785;1.7804,.3562,-1.0762;1.8768,.7233,.6671;-3.3934,-2.3172,1.9914;-3.2817,-3.2606,.1878;-.849,.3257,-.3744;-.7144,1.5127,-1.061;-1.6001,1.9667,-1.2283;-.0334,2.155,-.6812; Gaussian 16 GINC-IRENE3744 ZOUBRITL NH2_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 0 0 100.8739 AuxInfo=1/0/N:1,2,4,15,7,16,6,5/CRV:2.3,3.3,4.3,5.4/rA:18nCC3HC3NNB4HHHHHHHC3NHH/rB:;s2;s2;s1s2;s4;s4;s6;s7;s1;s1;s1;s7;s7;s5s6;s15;s16;s16;/rC:1.5935,-.0302,-.0724;-.3097,-1.5663,.6458;.3542,-2.2947,1.0803;-1.66,-1.5143,.5277;.1991,-.3999,.0602;-1.9732,-.3143,-.1121;-3.0295,-2.2769,.8407;-3.281,-.7094,.01;-3.92,-1.3562,.3045;2.206,-.9173,.0785;1.7804,.3562,-1.0762;1.8768,.7233,.6671;-3.3934,-2.3172,1.9914;-3.2817,-3.2606,.1878;-.849,.3257,-.3744;-.7144,1.5127,-1.061;-1.6001,1.9667,-1.2283;-.0334,2.155,-.6812; NH2_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 R17 R18 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 15 16 16 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 17 18 1.4486 1.0886 1.0917 1.093 1.077 1.3565 1.4009 1.3955 1.5985 1.3468 1.3199 1.3886 1.2075 1.2073 0.9556 1.3779 1.0092 1.0102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 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 15 15 17 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 16 16 16 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 17 18 18 108.7195 109.8315 111.3144 108.635 108.7886 109.4992 132.4281 120.5226 107.0491 107.2392 144.8351 107.9233 126.8977 125.5931 107.5075 108.473 99.0562 117.4306 117.503 101.3579 101.3899 115.1653 97.9909 109.7247 123.2912 126.863 112.6066 115.225 111.5883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 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 5 5 6 6 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 15 15 15 15 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 16 16 16 16 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 17 18 17 18 16.8696 -162.6013 135.6114 -43.8595 -102.9487 77.5804 179.1009 -0.2169 -0.7088 179.9733 1.4481 -179.0031 -178.7149 0.8339 0.3353 179.9224 179.5549 71.6515 -72.4798 0.2396 -107.6638 108.2049 178.9186 2.6752 -0.6378 -176.8811 0.1974 176.2723 -0.1849 120.334 -120.7907 -174.2654 -44.7169 10.1557 139.7042 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.16246 0.00117 0.00180 0.00310 0.00474 0.00528 0.01226 0.02014 0.02369 0.02781 0.03886 0.04254 0.04640 0.05953 0.06102 0.06188 0.06674 0.07624 0.07966 0.10438 0.13237 0.13488 0.14097 0.14213 0.15762 0.16405 0.17893 0.19196 0.21081 0.21708 0.21852 0.22532 0.25058 0.31153 0.33564 0.34133 0.35100 0.35544 0.37991 0.38572 0.40232 0.45269 0.47221 0.47819 0.49284 0.52247 0.58900 0.84367 R15 A23 A17 A11 A12 1 0.79152 0.28936 -0.27242 0.26232 -0.22921 A21 A20 R12 A16 A24 Angle between quadratic step and forces= 79.20 degrees. 1 2 0.00008603 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2.73754 2.05709 2.06305 2.06555 2.03524 2.56337 2.64723 2.63706 3.02076 2.54505 2.49434 2.62410 2.28185 2.28147 1.80587 2.60394 1.90718 1.90903 1.89751 1.91692 1.94280 1.89604 1.89872 1.91112 2.31131 2.10352 1.86836 1.87168 2.52785 1.88362 2.21478 2.19201 1.87636 1.89321 1.72886 2.04955 2.05081 1.76903 1.76959 2.01001 1.71026 1.91506 2.15184 2.21418 1.96536 2.01106 1.94758 0.29443 -2.83793 2.36687 -0.76549 -1.79679 1.35403 3.12590 -0.00379 -0.01237 3.14113 0.02527 -3.12419 -3.11916 0.01455 0.00585 3.14024 3.13382 1.25056 -1.26501 0.00418 -1.87909 1.88853 3.12272 0.04669 -0.01113 -3.08716 0.00345 3.07653 -0.00323 2.10023 -2.10819 -3.04151 -0.78046 0.17725 2.43830 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 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 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00024 -0.00019 -0.00023 -0.00018 -0.00023 -0.00017 -0.00001 0.00000 0.00000 0.00002 0.00005 0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00004 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00012 -0.00017 -0.00012 -0.00017 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00002 -0.00024 -0.00019 -0.00023 -0.00018 -0.00023 -0.00017 -0.00001 0.00000 0.00000 0.00002 0.00005 0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00004 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00012 -0.00017 -0.00012 -0.00017 2.73754 2.05709 2.06305 2.06555 2.03524 2.56337 2.64723 2.63705 3.02076 2.54505 2.49434 2.62410 2.28185 2.28147 1.80587 2.60393 1.90718 1.90903 1.89750 1.91693 1.94280 1.89604 1.89871 1.91112 2.31130 2.10352 1.86836 1.87167 2.52785 1.88362 2.21477 2.19202 1.87636 1.89321 1.72886 2.04955 2.05082 1.76903 1.76959 2.01001 1.71026 1.91505 2.15184 2.21418 1.96534 2.01105 1.94756 0.29419 -2.83812 2.36663 -0.76567 -1.79702 1.35386 3.12589 -0.00378 -0.01237 3.14114 0.02533 -3.12419 -3.11912 0.01455 0.00585 3.14023 3.13384 1.25057 -1.26500 0.00421 -1.87906 1.88856 3.12268 0.04665 -0.01112 -3.08715 0.00344 3.07653 -0.00325 2.10020 -2.10822 -3.04162 -0.78063 0.17713 2.43812 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000397 0.000086 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.461607e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 2 2 2 4 4 5 6 7 7 7 8 15 16 16 5 10 11 12 3 4 5 6 7 15 15 9 13 14 9 16 17 18 1.4486 1.0886 1.0917 1.093 1.077 1.3565 1.4009 1.3955 1.5985 1.3468 1.3199 1.3886 1.2075 1.2073 0.9556 1.3779 1.0092 1.0102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 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 15 15 17 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 16 16 16 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 17 18 18 108.7195 109.8315 111.3144 108.635 108.7886 109.4992 132.4281 120.5226 107.0491 107.2392 144.8351 107.9233 126.8977 125.5931 107.5075 108.473 99.0562 117.4306 117.503 101.3579 101.3899 115.1653 97.9909 109.7247 123.2912 126.863 112.6066 115.225 111.5883 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 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 5 5 6 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 15 15 15 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 16 16 16 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 17 18 17 16.8696 -162.6013 135.6114 -43.8595 -102.9487 77.5804 179.1009 -0.2169 -0.7088 179.9733 1.4481 -179.0031 -178.7149 0.8339 0.3353 179.9224 179.5549 71.6515 -72.4798 0.2396 -107.6638 108.2049 178.9186 2.6752 -0.6378 -176.8811 0.1974 176.2723 -0.1849 120.334 -120.7907 -174.2654 -44.7169 10.1557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.549067 0.000000 2.827142 1.077003 0.000000 3.626000 1.356474 2.229625 0.000000 1.448641 1.400856 2.157505 2.217358 0.000000 3.578218 2.215704 3.280292 1.395472 2.180830 0.000000 5.220544 2.817891 3.392204 1.598516 3.815312 2.423954 0.000000 4.922311 3.157134 4.107696 1.882427 3.494248 1.371651 1.791761 0.000000 5.683177 3.632473 4.444192 2.276463 4.235676 2.246965 1.388613 0.955624 0.000000 1.088565 2.659324 2.516014 3.937573 2.072614 4.226824 5.462682 5.491437 6.145868 0.000000 1.091717 3.321140 3.702953 4.231726 2.088894 3.933011 5.808906 5.285205 6.110038 1.770960 0.000000 1.093043 3.165934 3.405425 4.187426 2.108177 4.062766 5.753508 5.393264 6.169079 1.773743 1.784157 0.000000 5.861627 3.447247 3.856752 2.406596 4.506853 3.233162 1.207501 2.554154 2.011649 6.080494 6.582193 6.226750 0.000000 5.854152 3.451566 3.866395 2.407333 4.507328 3.237718 1.207301 2.557376 2.011959 5.968131 6.348541 6.535342 2.038493 0.000000 2.486655 2.216155 3.229531 2.203830 1.346783 1.319946 3.606215 2.670965 3.566561 3.329142 2.721598 2.944908 4.365290 4.369864 0.000000 2.946891 3.543701 4.497054 3.546972 2.397878 2.413133 4.830956 3.559890 4.513420 3.966410 2.749863 3.213065 5.582373 5.561998 1.377944 0.000000 3.939870 4.202390 5.225741 3.899298 3.240114 2.566770 4.932836 3.394238 4.332774 4.950947 3.747612 4.150582 5.651080 5.670857 1.996607 1.009236 0.000000 2.791448 3.960492 4.801304 4.191738 2.670435 3.191278 5.561917 4.385188 5.329654 3.876979 2.584869 2.741608 6.199417 6.374610 2.026265 1.010215 1.670134 0.000000 3.8681155 1.6916789 1.1995577 1 -347.469038841 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 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=999772395. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.14D-14 1.75D-09 XBig12= 4.40D+01 1.80D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.14D-14 1.75D-09 XBig12= 4.80D+00 3.39D-01. 54 vectors produced by pass 2 Test12= 1.14D-14 1.75D-09 XBig12= 8.93D-02 5.41D-02. 54 vectors produced by pass 3 Test12= 1.14D-14 1.75D-09 XBig12= 8.42D-04 5.15D-03. 54 vectors produced by pass 4 Test12= 1.14D-14 1.75D-09 XBig12= 7.47D-06 3.24D-04. 54 vectors produced by pass 5 Test12= 1.14D-14 1.75D-09 XBig12= 4.59D-08 1.95D-05. 52 vectors produced by pass 6 Test12= 1.14D-14 1.75D-09 XBig12= 2.94D-10 1.71D-06. 14 vectors produced by pass 7 Test12= 1.14D-14 1.75D-09 XBig12= 1.84D-12 1.70D-07. 3 vectors produced by pass 8 Test12= 1.14D-14 1.75D-09 XBig12= 1.14D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 393 with 57 vectors. Isotropic polarizability for W= 0.000000 101.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.411063 -0.394409 -0.371157 -0.356916 -0.284883 0.033008 0.049362 0.058779 0.065369 0.074883 1.323572 1.177436 1.387352 1.469873 1.411912 0.181882 0.146236 0.165929 0.210548 0.173775 3.460049093569D+02 PT14799.200S 2021-03-12T13:35:31.000 -10.30458 -10.28468 -6.80216 -1.15049 -1.03072 -1.00847 -0.84703 -0.83051 -0.73156 -0.68905 -0.66413 -0.60941 -0.58456 -0.57993 -0.56192 -0.53822 -0.50958 -0.50561 -0.46491 -0.42760 -0.41106 -0.39441 -0.37116 -0.35692 -0.28488 0.03301 0.04936 0.05878 0.06537 0.07488 0.07851 0.08592 0.08714 0.08896 0.09754 0.10747 0.11212 0.11709 0.12252 0.12865 0.13509 0.14342 0.15009 0.15498 0.16110 0.16221 0.16942 0.17995 0.18336 0.18426 0.19085 0.19644 0.20950 0.21383 0.21507 0.22432 0.22904 0.24021 0.24402 0.25287 0.25414 0.26283 0.26835 0.27047 0.27242 0.28602 0.29894 0.30689 0.31695 0.32235 0.33316 0.34065 0.34409 0.35053 0.35999 0.36543 0.37359 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0.26087 0.29288 0.84780 0.57589 0.60172 0.65883 0.62340 0.29769 0.37198 0.50982 -0.20443 0.00658 -0.05246 -0.05803 0.00577 0.00723 0.00485 0.00906 0.01193 1.09548 0.89580 0.27600 0.24891 0.25650 0.87163 0.62084 0.57384 0.58797 0.74517 0.37401 0.33123 0.48877 -0.25914 0.03693 -0.06158 -0.00464 0.00469 0.00579 0.00474 0.00809 0.01024 1.13228 0.85459 0.14028 0.15163 0.18260 0.62412 0.32856 0.35757 0.40122 0.40102 0.10398 0.16959 0.26968 -0.06528 0.00867 -0.00313 0.02273 0.01331 0.01358 0.01482 0.00991 0.02114 0.18651 0.41901 0.10379 -0.05436 0.02925 0.01989 0.00700 0.25762 0.58523 0.15140 0.06792 0.00840 0.00548 0.00334 0.27101 0.47766 0.04261 0.00761 0.00644 0.01036 0.00537 0.27083 0.47261 0.03941 -0.00661 0.00348 0.00604 0.01231 0.27173 0.47895 0.02409 -0.01588 0.00375 0.00897 0.00871 0.26058 0.54697 0.20989 0.02771 0.00250 0.00228 0.00845 0.26060 0.54694 0.20974 0.03014 0.00219 0.00689 0.00417 1.10445 0.88495 0.22282 0.21551 0.19169 0.76296 0.49984 0.50090 0.47807 0.28639 0.10798 0.03074 0.21442 0.13337 0.10733 0.07748 0.08774 0.02023 0.03174 0.02356 0.03853 0.04153 1.09523 0.89602 0.25961 0.24263 0.30486 0.84000 0.59536 0.56844 0.67288 0.68863 0.37803 0.31949 0.57627 -0.08665 0.02035 -0.01245 0.07664 0.00387 0.00230 0.00688 0.00405 0.00618 0.26799 0.40465 -0.01557 -0.00796 0.01783 0.01044 0.01432 0.26837 0.40871 0.00444 -0.00823 0.01510 0.01357 0.01471 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C H C N N B H H H H H H H C N H H -0.449963 -0.063966 0.235070 -0.208024 -0.010781 -0.111268 -0.152865 0.288917 -0.079391 0.178932 0.201930 0.219668 -0.058383 -0.060668 -0.062249 -0.458603 0.308308 0.283338 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 15 16 C C C N N B C N 0.150566 0.171103 -0.208024 -0.010781 0.177648 -0.351308 -0.062249 0.133043 -0.00000 117.464 15.251 107.415 -4.420 -19.078 78.731 104.747 6.543 99.043 -0.397 -15.556 76.546 -1168.3726 -40.4925 -18.0629 -12.6207 -0.0002 0.0002 0.0005 120.3196 135.0618 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1168.3726 120.0665 133.5358 166.0255 210.9122 253.5204 285.8811 300.0489 329.4876 548.6723 609.2074 616.4719 639.9262 687.0109 724.0762 751.4994 844.1386 885.0264 965.3995 967.3587 1018.6013 1070.3739 1094.3457 1129.7000 1150.1038 1169.6249 1200.9160 1206.2136 1285.5484 1299.0578 1381.5440 1458.4016 1492.5633 1512.0953 1570.3424 1605.2740 1635.2090 1668.2668 1812.6065 1996.7374 2481.0349 2527.3383 3051.6723 3125.5279 3168.1850 3287.0572 3596.4796 3694.9157 1.0822 1.4990 1.3578 1.6393 1.1029 1.6976 2.9561 3.7517 3.0541 2.9346 2.4461 4.1240 1.8826 4.2787 1.4169 3.0198 3.3095 1.8084 1.0557 1.3962 6.1893 1.6957 1.0335 1.5492 1.3190 1.1902 1.1784 2.1818 2.2042 3.0336 4.8254 1.2425 1.0434 1.0824 3.6357 2.9625 4.8427 1.5130 1.0879 1.0796 1.0555 1.1196 1.0364 1.1043 1.1028 1.0995 1.0494 1.0976 0.8704 0.0127 0.0143 0.0266 0.0289 0.0643 0.1423 0.1990 0.1953 0.5205 0.5349 0.9234 0.4542 1.1898 0.4377 1.0048 1.3894 0.8346 0.5797 0.7698 3.7835 1.1447 0.7292 1.1649 1.0280 0.9593 1.0013 1.8703 2.1463 3.0162 5.4264 1.5570 1.3696 1.4582 5.2823 4.4978 7.6292 2.4809 2.1059 2.5360 3.8279 4.2135 5.6867 6.3560 6.5219 6.9995 7.9972 8.8289 3903.7755 0.9168 9.9565 20.0947 15.5830 15.1527 2.9014 4.8634 14.2015 5.3991 48.9136 17.3338 167.3367 14.2592 131.0534 16.0711 6.8610 2.5103 5.1893 77.3431 37.1918 22.1795 10.3683 47.8239 0.8870 82.8468 0.8902 42.4453 106.7607 7.1539 24.7987 8.8083 17.1830 4.4919 222.1021 168.4897 1.2699 322.7430 130.5535 762.9987 183.9880 236.2759 47.5575 15.4392 6.0372 0.3015 44.2399 50.7247 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.03 0.02 -0.02 0.01 -0.00 -0.02 -0.04 0.02 -0.04 0.01 -0.01 0.67 0.61 -0.27 0.26 -0.03 0.03 -0.02 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.08 -0.08 0.04 0.08 -0.08 0.05 -0.01 0.01 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