Gaussian 16 GINC-IRENE3817 ZOUBRITL MeQHBCCH TS1 ES64L-G16RevC.01 10-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(calcfc,ts,maxstep=10,noeigentest) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,chelpg) optcyc=300 scfcyc=300 136.906 0 1 AuxInfo=1/0/N:15,18,1,14,17,2,4,8,7,6,5;9/E:(1,2)(4,5);/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.4,9.2,10.2;/rA:19nCC3HC3NN2N2B4H0HHHHC2C2HC2C2H/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s15;s8;s17;s18;/rC:1.5986,-.1021,-.0437;-.2973,-1.6096,.671;.3361,-2.3717,1.0917;-1.6563,-1.4829,.56;.2029,-.488,.097;-.7578,.3073,-.3517;-1.8701,-.2956,-.0709;-3.0496,-2.1561,.8667;-3.3191,-.6631,.0748;-3.955,-1.229,.3527;1.6293,.8078,-.638;2.0305,.0824,.9395;2.1456,-.8952,-.5517;-3.414,-3.4917,-.0309;-3.6779,-4.4591,-.681;-3.9122,-5.318,-1.2582;-3.4917,-2.192,2.456;-3.8119,-2.2181,3.607;-4.0961,-2.2412,4.6289; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBCCH_TS1.log nprocshared=64 mem=60GB chk=MeQHBCCH_TS1.chk # opt=(calcfc,ts,maxstep=10,noeigentest) freq wb97xd/genecp scrf=(solv 1/5=1,6=300,8=10,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=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=10,10=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=10,11=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 MeQHBCCH TS1 Add virtual bond connecting atoms H10 and H9 Dist= 1.69D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 14 15 17 18 5 11 12 13 3 4 5 7 8 6 7 10 14 17 10 15 16 18 19 1.4549 1.0872 1.0896 1.0892 1.0765 1.3694 1.3557 1.3614 1.5775 1.3254 1.296 1.394 1.65 1.65 0.8954 1.195 1.061 1.195 1.061 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 17 14 17 17 9 107.5699 109.7461 109.492 109.906 109.8944 110.1894 132.9291 122.2809 104.79 105.9113 145.2126 108.8761 127.9065 120.2286 111.8602 105.6444 111.794 102.6034 115.7684 115.6699 101.2056 101.28 116.562 94.2115 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 8 14 8 17 8 14 8 17 14 15 17 18 14 15 17 18 15 16 18 19 15 16 18 19 13 13 12 12 13 13 12 12 -1 -1 -1 -1 -2 -2 -2 -2 180.0 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 180.0 180.0 180.0 180.0 180.0 180.0 180.0 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 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 14 17 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 17 10 14 17 7 7 4 9 9 9 174.5689 -6.2894 -65.8858 113.256 55.181 -125.6772 -179.9701 -0.0588 -0.0363 179.875 -0.805 179.994 179.2523 0.0513 0.011 -179.9356 179.9573 -70.8315 70.6981 -0.1329 109.0783 -109.3921 -179.3153 -0.0449 0.02 0.1557 -119.7398 119.972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 75 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.12823 0.00023 0.00441 0.00496 0.01065 0.01634 0.02874 0.03128 0.03285 0.04437 0.04547 0.04590 0.05250 0.05381 0.05760 0.05846 0.06023 0.06061 0.06825 0.07003 0.07343 0.08288 0.08962 0.10161 0.10490 0.13526 0.14384 0.16444 0.17352 0.18763 0.20043 0.21464 0.22490 0.23977 0.27884 0.29317 0.34804 0.35042 0.35728 0.37084 0.38071 0.40821 0.41900 0.41901 0.43387 0.45621 0.55043 0.58830 0.73116 1.14700 1.14884 2.167562241e-10 0.00000000e+00 Linear search 1 2 0.00005890 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.74841 2.05883 2.05459 2.05897 2.03436 2.59073 2.56671 2.56437 3.02666 2.49951 2.45535 2.69421 2.94543 2.94552 1.79074 2.27945 2.01306 2.27947 2.01306 1.91392 1.87809 1.91367 1.91763 1.92247 1.91755 2.31909 2.12745 1.83664 1.83323 2.54511 1.90485 2.23247 2.09787 1.95285 1.83213 1.96993 1.68490 2.03615 2.03464 1.79690 1.79658 2.03219 1.78130 3.12821 3.14776 3.12846 3.14889 3.14277 3.13486 3.14576 3.14479 1.06094 -2.08074 -3.13698 0.00452 -1.05195 2.08955 -3.14159 0.00277 0.00022 -3.13860 -0.00006 -3.14157 3.14134 -0.00017 -0.00022 3.13973 3.14016 -1.25699 1.25492 0.00140 1.88743 -1.88384 -3.14148 0.00004 0.00011 -0.00125 -2.08395 2.07976 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00005 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00013 -0.00015 -0.00014 -0.00016 -0.00014 -0.00016 0.00001 0.00002 -0.00000 0.00001 -0.00003 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00005 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00013 -0.00015 -0.00014 -0.00016 -0.00014 -0.00016 0.00001 0.00002 -0.00000 0.00001 -0.00003 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00001 2.74841 2.05883 2.05459 2.05897 2.03436 2.59073 2.56671 2.56437 3.02666 2.49951 2.45535 2.69420 2.94542 2.94551 1.79076 2.27946 2.01306 2.27947 2.01306 1.91391 1.87809 1.91368 1.91763 1.92248 1.91755 2.31909 2.12745 1.83664 1.83322 2.54511 1.90485 2.23247 2.09787 1.95285 1.83212 1.96994 1.68488 2.03615 2.03464 1.79690 1.79659 2.03220 1.78135 3.12821 3.14776 3.12846 3.14889 3.14278 3.13484 3.14576 3.14479 1.06081 -2.08090 -3.13712 0.00436 -1.05209 2.08939 -3.14159 0.00279 0.00021 -3.13860 -0.00009 -3.14157 3.14133 -0.00016 -0.00021 3.13972 3.14015 -1.25701 1.25491 0.00140 1.88743 -1.88384 -3.14146 0.00003 0.00012 -0.00126 -2.08394 2.07975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000290 0.000059 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.970175e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 14 15 17 18 5 11 12 13 3 4 5 7 8 6 7 10 14 17 10 15 16 18 19 1.4544 1.0895 1.0872 1.0896 1.0765 1.371 1.3582 1.357 1.6016 1.3227 1.2993 1.4257 1.5587 1.5587 0.9476 1.2062 1.0653 1.2062 1.0653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 17 14 17 17 9 109.6597 107.6065 109.6449 109.872 110.1495 109.8675 132.8742 121.8941 105.2318 105.0362 145.8241 109.1396 127.9109 120.199 111.8901 104.9731 112.8688 96.5376 116.6627 116.5763 102.9546 102.9364 116.4361 102.0611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 8 14 8 17 8 14 8 14 15 17 18 14 15 17 15 16 18 19 15 16 18 13 13 12 12 13 13 12 -1 -1 -1 -1 -2 -2 -2 179.2331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.3533 179.2476 180.4182 180.0676 179.614 180.2386 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 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 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 6 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 17 10 14 17 7 7 4 9 9 60.7873 -119.2178 -179.7357 0.2592 -60.2724 119.7225 -180.0 0.1588 0.0126 -179.8287 -0.0034 -179.9987 179.9857 -0.0095 -0.0124 179.8932 179.918 -72.0203 71.9019 0.0803 108.142 -107.9358 -179.9936 0.0021 0.0066 -0.0717 -119.4013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.906 AuxInfo=1/0/N:15,18,1,14,17,2,4,8,7,6,5;9/E:(1,2)(4,5);/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.4,9.2,10.2;/rA:19nCC3HC3NN2N2B4H0HHHHC2C2HC2C2H/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s15;s8;s17;s18;/rC:1.5987,-.1021,-.0437;-.2973,-1.6096,.671;.3361,-2.3717,1.0918;-1.6563,-1.4829,.56;.2029,-.488,.097;-.7578,.3073,-.3517;-1.8701,-.2956,-.0709;-3.0496,-2.156,.8667;-3.3191,-.6631,.0748;-3.955,-1.229,.3527;1.6293,.8078,-.638;2.0305,.0824,.9395;2.1456,-.8952,-.5518;-3.414,-3.4917,-.0309;-3.6779,-4.4591,-.681;-3.9122,-5.318,-1.2582;-3.4917,-2.192,2.456;-3.8119,-2.2181,3.607;-4.0961,-2.2412,4.6289; 0.000000 2.525520 0.000000 2.834519 1.076546 0.000000 3.586915 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88494 0.17704 0.23016 0.23240 0.74036 0.44852 0.54593 0.55090 0.49055 0.12859 0.32965 0.34053 0.11228 -0.00394 -0.00031 0.01586 0.00985 0.01244 0.00880 0.01530 0.01111 1.10437 0.88462 0.23893 0.20796 0.19539 0.75359 0.53021 0.48044 0.48073 0.48703 0.18801 0.17015 0.30421 0.16366 0.02995 0.04476 0.03315 0.00801 0.01450 0.01157 0.01735 0.02316 0.26811 0.48126 0.01252 -0.06186 0.00766 0.01063 0.00789 1.10447 0.88451 0.24625 0.20668 0.18208 0.76405 0.54413 0.49055 0.45832 0.47147 0.18722 0.18304 0.29578 -0.00840 0.00018 0.06317 0.03736 0.00975 0.01287 0.01284 0.02391 0.01712 1.09540 0.89598 0.25267 0.25846 0.27661 0.87224 0.58777 0.59628 0.62975 0.60249 0.29199 0.32756 0.46837 -0.29845 -0.08509 -0.07426 -0.05530 0.00764 0.00931 0.00723 0.01417 0.01511 1.09592 0.89541 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0.18930 0.24466 0.21313 0.77377 0.44334 0.46072 0.45297 0.58364 0.34239 0.23462 0.30074 -0.16449 0.02760 0.06886 0.03210 0.00604 0.00336 0.00931 0.00697 0.00681 0.26317 0.48900 0.00512 -0.06301 0.00742 0.01234 0.00946 1.10473 0.88389 0.18356 0.17694 0.26384 0.77228 0.43165 0.42598 0.50846 0.54268 0.32528 0.33732 0.16859 0.10323 0.00936 -0.00885 -0.09470 0.00963 0.01128 0.01201 0.00099 0.00088 1.10461 0.88311 0.19115 0.18502 0.27092 0.77377 0.44353 0.44201 0.47149 0.58351 0.33779 0.35142 0.18833 -0.16458 0.02844 0.02809 0.07280 0.01237 0.00968 0.00899 0.00072 0.00073 0.26316 0.48900 0.00512 -0.06297 0.00760 0.00699 0.01463 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C H C N N N B H H H H H C C H C C H -0.385297 -0.371758 0.273801 -0.187345 0.304068 -0.156736 -0.127387 -0.132025 0.305988 0.078276 0.214054 0.213717 0.202879 -0.168722 -0.223571 0.276502 -0.169019 -0.223891 0.276467 -0.00000 5.6457 0.7646 -0.1956 5.7006 -69.2354 -70.3066 -63.4331 -8.6886 3.3901 4.2768 -1.5770 -2.6482 4.2253 -8.6886 3.3901 4.2768 396.0341 318.3465 -92.8943 141.1186 134.2390 -52.5741 105.5455 98.4324 -69.3784 -20.1323 -2858.7589 -1792.7409 -635.3151 -1087.4932 454.4013 -931.9917 420.7581 248.1025 175.0690 -821.4480 -504.0656 -442.2312 153.3233 263.4969 -270.0492 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.906 AuxInfo=1/0/N:15,18,1,14,17,2,4,8,7,6,5;9/E:(1,2)(4,5);/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.4,9.2,10.2;/rA:19nCC3HC3NN2N2B4H0HHHHC2C2HC2C2H/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s15;s8;s17;s18;/rC:1.5858,-.0872,-.0515;-.2869,-1.6489,.6131;.3651,-2.4496,.9177;-1.651,-1.5141,.5903;.1959,-.4733,.1336;-.7757,.3676,-.1798;-1.8736,-.269,.0988;-3.0571,-2.2139,.904;-3.2332,-.4843,.2166;-3.8771,-1.1247,.4872;2.0646,-.7671,-.7554;1.5958,.9244,-.4499;2.1039,-.1129,.9067;-3.4937,-3.3656,-.0512;-3.817,-4.2565,-.7974;-4.1073,-5.0462,-1.4507;-3.4339,-2.3789,2.4075;-3.7108,-2.5009,3.5752;-3.9601,-2.6149,4.6045; 0.000000 2.527376 0.000000 2.830310 1.076538 0.000000 3.595143 1.370955 2.246510 0.000000 1.454393 1.358246 2.132810 2.168590 0.000000 2.408322 2.221242 3.231485 2.213622 1.322683 0.000000 3.467427 2.164780 3.230662 1.357008 2.079846 1.299317 0.000000 5.195447 2.842175 3.430272 1.601637 3.768959 3.611623 2.414938 0.000000 4.842764 3.192842 4.159486 1.924448 3.430116 2.630998 1.381583 1.869556 0.000000 5.586613 3.630488 4.465057 2.262270 4.139898 3.505806 2.212973 1.425712 0.947617 0.000000 1.089485 2.859966 2.918571 4.021703 2.090077 3.112222 4.060357 5.574752 5.393574 6.080710 0.000000 1.087241 3.360991 3.843034 4.191671 2.062511 2.450911 3.709696 5.773354 5.074228 5.918595 1.781675 0.000000 1.089559 2.856763 2.912685 4.020270 2.089949 3.115004 4.061686 5.572242 5.394299 6.080467 1.786597 1.781686 0.000000 6.045625 3.697589 4.082626 2.689813 4.691736 4.619633 3.498028 1.558653 2.905415 2.336321 6.175915 6.668293 6.544495 0.000000 6.865123 4.609870 4.867848 3.760038 5.593048 5.568957 4.525481 2.764828 3.949471 3.385506 6.838845 7.500718 7.424946 1.206235 0.000000 7.678658 5.513359 5.688057 4.761836 6.476025 6.482639 5.496566 3.830086 4.935078 4.380235 7.542278 8.317189 8.274892 2.271484 1.065265 0.000000 6.041181 3.695428 4.081202 2.688601 4.687941 4.615552 3.495208 1.558701 2.903433 2.336064 6.544761 6.661386 6.168781 2.649933 3.734053 4.738514 0.000000 6.858019 4.606797 4.865907 3.758408 5.587224 5.562605 4.521276 2.764882 3.946483 3.384864 7.423848 7.489544 6.828865 3.734332 4.713017 5.647584 1.206243 0.000000 7.669772 5.509746 5.685718 4.760008 6.468978 6.474992 5.491699 3.830141 4.931715 4.379524 8.272808 8.303130 7.530356 4.738877 5.647671 6.526797 2.271492 1.065266 0.000000 1.8697664 0.6415233 0.5526564 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2071110637. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 54 vectors produced by pass 0 Test12= 1.65D-14 1.67D-09 XBig12= 1.22D-01 6.98D-02. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.65D-14 1.67D-09 XBig12= 1.20D-02 2.90D-02. 54 vectors produced by pass 2 Test12= 1.65D-14 1.67D-09 XBig12= 3.08D-04 3.68D-03. 54 vectors produced by pass 3 Test12= 1.65D-14 1.67D-09 XBig12= 3.49D-06 3.09D-04. 54 vectors produced by pass 4 Test12= 1.65D-14 1.67D-09 XBig12= 3.50D-08 2.21D-05. 54 vectors produced by pass 5 Test12= 1.65D-14 1.67D-09 XBig12= 2.94D-10 1.94D-06. 54 vectors produced by pass 6 Test12= 1.65D-14 1.67D-09 XBig12= 2.10D-12 1.35D-07. 29 vectors produced by pass 7 Test12= 1.65D-14 1.67D-09 XBig12= 1.29D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 407 with 60 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 118.895 10.187 125.972 -5.131 -3.456 120.515 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 6 1 6 7 7 7 5 1 1 1 1 1 6 6 1 6 6 1 -0.001023272 -0.000301506 0.000136733 -0.000920471 -0.000126948 0.000014444 0.000119394 0.000123361 -0.000066723 -0.000040284 0.004459429 -0.002372203 0.002273564 0.001125730 -0.000566294 0.002335388 0.000862093 -0.000372551 0.004082180 0.000769542 -0.000272723 -0.011809253 -0.038510283 0.019821014 -0.008951321 -0.004609479 0.002134107 0.001659109 0.007168043 -0.003685566 0.000072135 0.000068770 -0.000025506 0.000265266 0.000047855 0.000034806 0.000239420 -0.000002192 -0.000025180 0.009441028 0.047710618 0.033949270 -0.003869074 -0.015660688 -0.011105037 -0.000561391 -0.002683579 -0.001681570 0.012237336 -0.000279105 -0.058046436 -0.004844997 0.000009579 0.018995702 -0.000704756 -0.000171242 0.003133711 0.058046436 0.013293523 8 -460.415603711 PT423675.300S 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-0.23500 -0.95003 -1.20289 0.10193 -0.00870 0.01068 0.01407 -0.05578 -0.65093 1.70080 2.76288 9.00677 9.72064 -0.00148 -0.00647 0.00308 -0.00283 -0.00492 -0.00187 0.00325 -0.00074 -0.00293 -0.00791 -0.00873 -0.00532 0.00792 -0.01040 -0.00812 0.00119 0.00796 -0.00406 -0.00076 0.00162 0.00129 -0.01005 -0.01077 0.00671 -0.01063 0.00148 -0.00933 0.00359 0.00339 0.00077 0.00235 0.00040 -0.00325 0.00329 0.00086 0.00058 -0.00262 0.00094 0.00051 0.00002 0.00078 0.00320 0.00171 -0.00050 0.00365 -0.00032 0.00179 -0.00075 -0.00067 0.00027 -0.00641 0.00571 -0.00451 -0.00135 -0.00243 0.00012 0.00204 0.00256 0.00518 0.00312 -0.01335 0.01168 -0.00866 -0.00366 -0.00503 -0.00110 0.01144 0.01081 0.04763 0.06266 -0.00640 0.00407 -0.00077 -0.00380 -0.00076 0.06025 -0.13323 -0.21751 -0.76275 -0.88176 -0.00968 0.00798 -0.00089 -0.00489 0.00605 0.35943 -0.92487 -1.44116 -5.33892 -6.03372 0.00651 0.00653 -0.00748 0.00942 0.00742 -0.00091 0.00952 -0.00312 0.00006 0.00163 -0.00100 0.00989 0.00868 -0.00594 0.00947 0.00154 -0.00920 0.00397 0.00313 0.00141 0.00311 0.00121 0.00031 0.00204 0.00358 0.00030 -0.00012 -0.00193 -0.00847 -0.01298 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 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 17 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 18 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 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 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|17 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|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88494 0.17737 0.23081 0.23156 0.74049 0.44903 0.54711 0.54995 0.49085 0.12954 0.33528 0.33305 0.11505 -0.00303 0.00305 0.01133 0.00958 0.01476 0.00743 0.01642 0.00916 1.10438 0.88462 0.23958 0.20904 0.19301 0.75341 0.53091 0.47972 0.48056 0.49158 0.19233 0.15073 0.32268 0.01503 -0.02822 0.03610 0.02477 0.00744 0.01243 0.01139 0.01813 0.02469 0.26821 0.48122 0.01206 -0.06113 0.00787 0.01106 0.00721 1.10452 0.88451 0.24622 0.20883 0.17576 0.76688 0.54526 0.49125 0.44641 0.48337 0.18573 0.16985 0.30799 0.19757 -0.11213 0.07487 0.03249 0.00822 0.01243 0.01313 0.02622 0.01657 1.09541 0.89598 0.25259 0.25586 0.27874 0.87279 0.58751 0.59145 0.63370 0.60193 0.28980 0.30700 0.48863 -0.30089 -0.08017 -0.08096 -0.04773 0.00617 0.00867 0.00825 0.01473 0.01595 1.09592 0.89541 0.20832 0.28662 0.24009 0.93221 0.50491 0.64071 0.55391 0.81772 0.11160 0.30691 0.38737 0.06433 0.16670 0.07769 0.02009 0.00686 0.01315 0.00782 0.00953 0.02258 1.09564 0.89568 0.27197 0.25111 0.24273 0.89840 0.62117 0.57598 0.56318 0.72828 0.33418 0.27836 0.44934 -0.43282 0.21644 -0.03072 -0.02027 0.00596 0.00753 0.00692 0.01439 0.01273 1.13228 0.85476 0.14899 0.13949 0.17850 0.63623 0.36335 0.36122 0.42927 0.15265 0.03987 0.10438 0.09019 0.27352 0.00859 0.01681 0.05142 0.03532 0.02639 0.03131 0.01982 0.02832 0.18856 0.42568 0.01816 -0.02894 0.02981 0.01723 0.00552 0.25640 0.57773 0.18899 -0.02995 0.00812 0.00553 0.00221 0.27060 0.47500 0.02857 -0.00731 0.00518 0.00796 0.00887 0.26945 0.46812 0.01974 0.00601 0.00298 0.01288 0.00627 0.27057 0.47506 0.02899 -0.00719 0.00551 0.00500 0.01150 1.10472 0.88375 0.18338 0.23129 0.21367 0.77825 0.43191 0.47406 0.45666 0.55488 0.32159 0.19929 0.25738 0.09312 0.00820 -0.04920 -0.09841 0.01054 0.00483 0.00741 0.00645 0.00773 1.10464 0.88319 0.18975 0.23227 0.21973 0.77370 0.44146 0.45875 0.45787 0.59590 0.33868 0.26022 0.29455 -0.10178 0.02807 0.06882 0.04402 0.00660 0.00436 0.00889 0.00598 0.00582 0.26164 0.48715 0.00467 -0.06478 0.00753 0.01141 0.01013 1.10472 0.88375 0.18131 0.17661 0.27042 0.77826 0.42992 0.42549 0.50718 0.55472 0.32668 0.33351 0.11812 0.09179 0.01088 0.00075 -0.15170 0.01057 0.01192 0.01277 0.00085 0.00084 1.10464 0.88319 0.18822 0.18511 0.26842 0.77368 0.44118 0.44113 0.47577 0.59602 0.34270 0.35257 0.19835 -0.09963 0.02745 0.02920 0.08410 0.01214 0.00937 0.00891 0.00062 0.00060 0.26164 0.48715 0.00468 -0.06477 0.00737 0.00705 0.01464 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C H C N N N B H H H H H C C H C C H -0.388063 -0.154304 0.273501 -0.285948 0.304614 -0.370445 0.013832 -0.122691 0.343964 -0.009028 0.211124 0.214539 0.210554 -0.081516 -0.321488 0.282257 -0.079370 -0.323775 0.282242 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 34 35 36 37 38 39 40 41 42 43 O O O O O V V V V V -0.368892 -0.359223 -0.355854 -0.349043 -0.346615 0.030607 0.032121 0.036277 0.049166 0.054317 1.301724 1.221077 1.204291 1.269726 1.216739 1.736014 0.868343 0.246168 0.121580 0.158468 4.586075709876D+02 6.3463 1.0387 -0.5621 6.4553 -72.7720 -70.7938 -62.7564 -9.9581 3.9395 4.0819 -3.9979 -2.0198 6.0177 -9.9581 3.9395 4.0819 415.0704 327.6841 -97.1469 143.3513 138.9658 -57.0848 104.5130 93.5842 -68.4418 -19.8726 -2952.1396 -1866.8570 -627.0054 -1117.5528 464.1808 -975.1878 424.7384 247.0868 175.5680 -820.3259 -505.0354 -412.5651 165.4239 253.7784 -252.4899 0 -460.4156037 3.966E-9 1.619E-6 -2.9723546,-1.5016424,4.473997,-7.403636,2.928915,3.0348047 C01 [X(C7H8B1N3)] 2.4968352 0.4086493 -0.2211332 -0.000000363 0.000000624 0.000000157 -0.000000196 0.000001255 0.000001032 0.000000568 0.000001536 0.000001189 0.000000041 0.000000003 -0.000000805 -0.000000160 0.000000301 -0.000001406 -0.000001675 -0.000000303 -0.000001568 0.000001542 -0.000000826 -0.000001520 -0.000000070 -0.000003037 0.000000751 -0.000004958 -0.000001820 -0.000000742 0.000001800 -0.000000276 -0.000001960 -0.000001135 0.000001508 0.000000076 -0.000001231 0.000001272 -0.000001524 -0.000000688 0.000003550 -0.000000351 0.000001802 -0.000001186 0.000002154 0.000002117 -0.000002405 0.000001293 0.000002970 -0.000004025 0.000002834 -0.000000023 0.000000445 -0.000000363 0.000000053 0.000001339 0.000000376 -0.000000394 0.000002045 0.000000377 136.906 AuxInfo=1/0/N:15,18,1,14,17,2,4,8,7,6,5;9/E:(1,2)(4,5);/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.4,9.2,10.2;/rA:19nCC3HC3NN2N2B4H0HHHHC2C2HC2C2H/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s15;s8;s17;s18;/rC:1.5858,-.0872,-.0515;-.2869,-1.6489,.6131;.3651,-2.4496,.9177;-1.651,-1.5141,.5903;.1959,-.4733,.1336;-.7757,.3676,-.1798;-1.8736,-.269,.0988;-3.0571,-2.2139,.904;-3.2332,-.4843,.2166;-3.8771,-1.1247,.4872;2.0646,-.7671,-.7554;1.5958,.9244,-.4499;2.1039,-.1129,.9067;-3.4937,-3.3656,-.0512;-3.817,-4.2565,-.7974;-4.1073,-5.0462,-1.4507;-3.4339,-2.3789,2.4075;-3.7108,-2.5009,3.5752;-3.9601,-2.6149,4.6045; Gaussian 16 GINC-IRENE3817 ZOUBRITL MeQHBCCH 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 0 136.906 AuxInfo=1/0/N:15,18,1,14,17,2,4,8,7,6,5;9/E:(1,2)(4,5);/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.4,9.2,10.2;/rA:19nCC3HC3NN2N2B4H0HHHHC2C2HC2C2H/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s1;s1;s8;s14;s15;s8;s17;s18;/rC:1.5858,-.0872,-.0515;-.2869,-1.6489,.6131;.3651,-2.4496,.9177;-1.651,-1.5141,.5903;.1959,-.4733,.1336;-.7757,.3676,-.1798;-1.8736,-.269,.0988;-3.0571,-2.2139,.904;-3.2332,-.4843,.2166;-3.8771,-1.1247,.4872;2.0646,-.7671,-.7554;1.5958,.9244,-.4499;2.1039,-.1129,.9067;-3.4937,-3.3656,-.0512;-3.817,-4.2565,-.7974;-4.1073,-5.0462,-1.4507;-3.4339,-2.3789,2.4075;-3.7108,-2.5009,3.5752;-3.9601,-2.6149,4.6045; MeQHBCCH 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 R19 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 14 15 17 18 5 11 12 13 3 4 5 7 8 6 7 10 14 17 10 15 16 18 19 1.4544 1.0895 1.0872 1.0896 1.0765 1.371 1.3582 1.357 1.6016 1.3227 1.2993 1.4257 1.5587 1.5587 0.9476 1.2062 1.0653 1.2062 1.0653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 17 14 17 17 9 109.6597 107.6065 109.6449 109.872 110.1495 109.8675 132.8742 121.8941 105.2318 105.0362 145.8241 109.1396 127.9109 120.199 111.8901 104.9731 112.8688 96.5376 116.6627 116.5763 102.9546 102.9364 116.4361 102.0611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 8 14 8 17 8 14 8 17 14 15 17 18 14 15 17 18 15 16 18 19 15 16 18 19 13 13 12 12 13 13 12 12 -1 -1 -1 -1 -2 -2 -2 -2 179.2331 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.3533 179.2476 180.4182 180.0676 179.614 180.2386 180.1832 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 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 14 17 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 17 10 14 17 7 7 4 9 9 9 60.7873 -119.2178 -179.7357 0.2592 -60.2724 119.7225 -180.0 0.1588 0.0126 -179.8287 -0.0034 -179.9987 179.9857 -0.0095 -0.0124 179.8932 179.918 -72.0203 71.9019 0.0803 108.142 -107.9358 -179.9936 0.0021 0.0066 -0.0717 -119.4013 119.1616 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.16756 0.00030 0.00447 0.00490 0.01003 0.01599 0.02147 0.02480 0.03005 0.03643 0.04203 0.04679 0.04715 0.05166 0.05474 0.05638 0.06013 0.06056 0.06729 0.06982 0.07274 0.08070 0.08594 0.10230 0.10720 0.13509 0.15060 0.15253 0.16731 0.18055 0.19874 0.21647 0.24826 0.26801 0.28032 0.29876 0.34681 0.34881 0.35744 0.37262 0.38065 0.40458 0.40939 0.40949 0.44910 0.46394 0.56819 0.58448 0.86220 1.07753 1.08132 R15 A11 A18 A12 R12 1 0.79444 0.28367 -0.25899 -0.24198 -0.19814 A24 A22 A21 A17 A16 Angle between quadratic step and forces= 88.51 degrees. 1 2 0.00004112 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.74841 2.05883 2.05459 2.05897 2.03436 2.59073 2.56671 2.56437 3.02666 2.49951 2.45535 2.69421 2.94543 2.94552 1.79074 2.27945 2.01306 2.27947 2.01306 1.91392 1.87809 1.91367 1.91763 1.92247 1.91755 2.31909 2.12745 1.83664 1.83323 2.54511 1.90485 2.23247 2.09787 1.95285 1.83213 1.96993 1.68490 2.03615 2.03464 1.79690 1.79658 2.03219 1.78130 3.12821 3.14776 3.12846 3.14889 3.14277 3.13486 3.14576 3.14479 1.06094 -2.08074 -3.13698 0.00452 -1.05195 2.08955 -3.14159 0.00277 0.00022 -3.13860 -0.00006 -3.14157 3.14134 -0.00017 -0.00022 3.13973 3.14016 -1.25699 1.25492 0.00140 1.88743 -1.88384 -3.14148 0.00004 0.00011 -0.00125 -2.08395 2.07976 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -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 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00009 -0.00010 -0.00010 -0.00011 -0.00010 -0.00011 0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00009 -0.00010 -0.00010 -0.00011 -0.00010 -0.00011 0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 2.74841 2.05883 2.05459 2.05897 2.03436 2.59073 2.56671 2.56437 3.02666 2.49951 2.45535 2.69420 2.94542 2.94552 1.79075 2.27945 2.01306 2.27947 2.01306 1.91391 1.87809 1.91367 1.91763 1.92248 1.91755 2.31909 2.12745 1.83664 1.83322 2.54511 1.90484 2.23247 2.09787 1.95285 1.83212 1.96994 1.68488 2.03615 2.03464 1.79690 1.79659 2.03220 1.78134 3.12821 3.14776 3.12846 3.14889 3.14278 3.13483 3.14576 3.14479 1.06085 -2.08085 -3.13708 0.00441 -1.05205 2.08944 -3.14159 0.00279 0.00022 -3.13860 -0.00008 -3.14157 3.14133 -0.00016 -0.00021 3.13973 3.14015 -1.25700 1.25491 0.00140 1.88743 -1.88384 -3.14147 0.00003 0.00012 -0.00126 -2.08395 2.07975 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000204 0.000041 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.691916e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 14 15 17 18 5 11 12 13 3 4 5 7 8 6 7 10 14 17 10 15 16 18 19 1.4544 1.0895 1.0872 1.0896 1.0765 1.371 1.3582 1.357 1.6016 1.3227 1.2993 1.4257 1.5587 1.5587 0.9476 1.2062 1.0653 1.2062 1.0653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 11 11 12 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 14 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 11 12 13 12 13 13 4 5 5 7 8 8 2 6 6 7 6 10 14 17 14 17 17 9 109.6597 107.6065 109.6449 109.872 110.1495 109.8675 132.8742 121.8941 105.2318 105.0362 145.8241 109.1396 127.9109 120.199 111.8901 104.9731 112.8688 96.5376 116.6627 116.5763 102.9546 102.9364 116.4361 102.0611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 8 14 8 17 8 14 8 14 15 17 18 14 15 17 15 16 18 19 15 16 18 13 13 12 12 13 13 12 -1 -1 -1 -1 -2 -2 -2 179.2331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.3533 179.2476 180.4182 180.0676 179.614 180.2386 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 11 11 12 12 13 13 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 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 6 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 14 17 10 14 17 7 7 4 9 9 60.7873 -119.2178 -179.7357 0.2592 -60.2724 119.7225 -180.0 0.1588 0.0126 -179.8287 -0.0034 -179.9987 179.9857 -0.0095 -0.0124 179.8932 179.918 -72.0203 71.9019 0.0803 108.142 -107.9358 -179.9936 0.0021 0.0066 -0.0717 -119.4013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.527376 0.000000 2.830310 1.076538 0.000000 3.595143 1.370955 2.246510 0.000000 1.454393 1.358246 2.132810 2.168590 0.000000 2.408322 2.221242 3.231485 2.213622 1.322683 0.000000 3.467427 2.164780 3.230662 1.357008 2.079846 1.299317 0.000000 5.195447 2.842175 3.430272 1.601637 3.768959 3.611623 2.414938 0.000000 4.842764 3.192842 4.159486 1.924448 3.430116 2.630998 1.381583 1.869556 0.000000 5.586613 3.630488 4.465057 2.262270 4.139898 3.505806 2.212973 1.425712 0.947617 0.000000 1.089485 2.859966 2.918571 4.021703 2.090077 3.112222 4.060357 5.574752 5.393574 6.080710 0.000000 1.087241 3.360991 3.843034 4.191671 2.062511 2.450911 3.709696 5.773354 5.074228 5.918595 1.781675 0.000000 1.089559 2.856763 2.912685 4.020270 2.089949 3.115004 4.061686 5.572242 5.394299 6.080467 1.786597 1.781686 0.000000 6.045625 3.697589 4.082626 2.689813 4.691736 4.619633 3.498028 1.558653 2.905415 2.336321 6.175915 6.668293 6.544495 0.000000 6.865123 4.609870 4.867848 3.760038 5.593048 5.568957 4.525481 2.764828 3.949471 3.385506 6.838845 7.500718 7.424946 1.206235 0.000000 7.678658 5.513359 5.688057 4.761836 6.476025 6.482639 5.496566 3.830086 4.935078 4.380235 7.542278 8.317189 8.274892 2.271484 1.065265 0.000000 6.041181 3.695428 4.081202 2.688601 4.687941 4.615552 3.495208 1.558701 2.903433 2.336064 6.544761 6.661386 6.168781 2.649933 3.734053 4.738514 0.000000 6.858019 4.606797 4.865907 3.758408 5.587224 5.562605 4.521276 2.764882 3.946483 3.384864 7.423848 7.489544 6.828865 3.734332 4.713017 5.647584 1.206243 0.000000 7.669772 5.509746 5.685718 4.760008 6.468978 6.474992 5.491699 3.830141 4.931715 4.379524 8.272808 8.303130 7.530356 4.738877 5.647671 6.526797 2.271492 1.065266 0.000000 1.8697664 0.6415233 0.5526564 1 -460.415603711 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2071110637. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.65D-14 1.67D-09 XBig12= 5.68D+01 2.61D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.65D-14 1.67D-09 XBig12= 1.02D+01 5.15D-01. 57 vectors produced by pass 2 Test12= 1.65D-14 1.67D-09 XBig12= 3.11D-01 1.28D-01. 57 vectors produced by pass 3 Test12= 1.65D-14 1.67D-09 XBig12= 3.66D-03 1.03D-02. 57 vectors produced by pass 4 Test12= 1.65D-14 1.67D-09 XBig12= 3.73D-05 7.08D-04. 57 vectors produced by pass 5 Test12= 1.65D-14 1.67D-09 XBig12= 2.99D-07 7.36D-05. 57 vectors produced by pass 6 Test12= 1.65D-14 1.67D-09 XBig12= 2.64D-09 6.01D-06. 28 vectors produced by pass 7 Test12= 1.65D-14 1.67D-09 XBig12= 2.03D-11 5.39D-07. 3 vectors produced by pass 8 Test12= 1.65D-14 1.67D-09 XBig12= 1.27D-13 4.08D-08. 3 vectors produced by pass 9 Test12= 1.65D-14 1.67D-09 XBig12= 8.50D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 433 with 60 vectors. Isotropic polarizability for W= 0.000000 130.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 34 35 36 37 38 39 40 41 42 43 O O O O O V V V V V -0.368892 -0.359223 -0.355854 -0.349043 -0.346615 0.030607 0.032121 0.036277 0.049166 0.054317 1.301724 1.221076 1.204291 1.269726 1.216739 1.736014 0.868344 0.246168 0.121580 0.158469 4.586075710267D+02 PT20898.200S 2021-03-11T01:01:52.000 -10.31927 -10.27255 -10.27254 -10.26484 -10.26483 -6.87205 -1.24824 -1.05466 -0.94455 -0.87143 -0.84504 -0.83410 -0.76932 -0.72215 -0.69136 -0.64188 -0.62310 -0.61503 -0.59940 -0.58190 -0.53673 -0.53106 -0.52465 -0.50530 -0.48495 -0.44557 -0.42072 -0.40390 -0.36889 -0.35922 -0.35585 -0.34904 -0.34661 0.03061 0.03212 0.03628 0.04917 0.05432 0.06124 0.06946 0.07426 0.08023 0.08151 0.08486 0.08882 0.09455 0.09958 0.10423 0.10756 0.12157 0.12386 0.13239 0.13915 0.14815 0.14867 0.15536 0.16550 0.16988 0.17285 0.17832 0.18195 0.18496 0.18731 0.19244 0.19527 0.20075 0.20544 0.21007 0.21105 0.21338 0.21886 0.22757 0.22810 0.23969 0.24249 0.24655 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3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 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 17 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 18 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 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 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|17 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|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88494 0.17737 0.23081 0.23156 0.74049 0.44903 0.54711 0.54995 0.49085 0.12954 0.33528 0.33305 0.11505 -0.00303 0.00305 0.01133 0.00958 0.01476 0.00743 0.01642 0.00916 1.10438 0.88462 0.23958 0.20904 0.19301 0.75341 0.53091 0.47972 0.48056 0.49158 0.19233 0.15073 0.32268 0.01503 -0.02822 0.03610 0.02477 0.00744 0.01243 0.01139 0.01813 0.02469 0.26821 0.48122 0.01206 -0.06113 0.00787 0.01106 0.00721 1.10452 0.88451 0.24622 0.20883 0.17576 0.76688 0.54526 0.49125 0.44641 0.48337 0.18573 0.16985 0.30799 0.19757 -0.11213 0.07487 0.03249 0.00822 0.01243 0.01313 0.02622 0.01657 1.09541 0.89598 0.25259 0.25586 0.27874 0.87279 0.58751 0.59145 0.63370 0.60193 0.28980 0.30700 0.48863 -0.30089 -0.08017 -0.08096 -0.04773 0.00617 0.00867 0.00825 0.01473 0.01595 1.09592 0.89541 0.20832 0.28662 0.24009 0.93221 0.50491 0.64071 0.55391 0.81772 0.11160 0.30691 0.38737 0.06433 0.16670 0.07769 0.02009 0.00686 0.01315 0.00782 0.00953 0.02258 1.09564 0.89568 0.27197 0.25111 0.24273 0.89840 0.62117 0.57598 0.56318 0.72828 0.33418 0.27836 0.44934 -0.43282 0.21644 -0.03072 -0.02027 0.00596 0.00753 0.00692 0.01439 0.01273 1.13228 0.85476 0.14899 0.13949 0.17850 0.63623 0.36335 0.36122 0.42927 0.15265 0.03987 0.10438 0.09019 0.27352 0.00859 0.01681 0.05142 0.03532 0.02639 0.03131 0.01982 0.02832 0.18856 0.42568 0.01816 -0.02894 0.02981 0.01723 0.00552 0.25640 0.57773 0.18899 -0.02995 0.00812 0.00553 0.00221 0.27060 0.47500 0.02857 -0.00731 0.00518 0.00796 0.00887 0.26945 0.46812 0.01974 0.00601 0.00298 0.01288 0.00627 0.27057 0.47506 0.02899 -0.00719 0.00551 0.00500 0.01150 1.10472 0.88375 0.18338 0.23129 0.21367 0.77825 0.43191 0.47406 0.45666 0.55488 0.32159 0.19929 0.25738 0.09312 0.00820 -0.04920 -0.09841 0.01054 0.00483 0.00741 0.00645 0.00773 1.10464 0.88319 0.18975 0.23227 0.21973 0.77370 0.44146 0.45875 0.45787 0.59590 0.33868 0.26022 0.29455 -0.10178 0.02807 0.06882 0.04402 0.00660 0.00436 0.00889 0.00598 0.00582 0.26164 0.48715 0.00467 -0.06478 0.00753 0.01141 0.01013 1.10472 0.88375 0.18131 0.17661 0.27042 0.77826 0.42992 0.42549 0.50718 0.55472 0.32668 0.33351 0.11812 0.09179 0.01088 0.00075 -0.15170 0.01057 0.01192 0.01277 0.00085 0.00084 1.10464 0.88319 0.18822 0.18511 0.26842 0.77368 0.44118 0.44113 0.47577 0.59602 0.34270 0.35257 0.19835 -0.09963 0.02745 0.02920 0.08410 0.01214 0.00937 0.00891 0.00062 0.00060 0.26164 0.48715 0.00468 -0.06477 0.00737 0.00705 0.01464 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C C H C N N N B H H H H H C C H C C H -0.388063 -0.154304 0.273501 -0.285948 0.304614 -0.370445 0.013832 -0.122691 0.343964 -0.009028 0.211124 0.214539 0.210554 -0.081516 -0.321487 0.282257 -0.079370 -0.323775 0.282242 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 15 17 18 C C C N N N B C C C C 0.248154 0.119197 -0.285948 0.304614 -0.370445 0.357796 -0.131719 -0.081516 -0.039230 -0.079370 -0.041533 0.00000 135.647 25.118 129.554 -10.247 -2.382 126.104 119.697 11.833 130.151 -4.647 -3.633 123.118 -1154.1404 -9.8370 -0.0003 -0.0002 0.0005 3.9729 7.0910 56.3069 66.0773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1154.1404 56.2644 65.8147 82.5008 102.4241 123.1069 184.2239 283.5806 299.0914 308.7836 394.5660 435.2379 446.4909 502.3381 666.2735 681.2770 703.8220 706.2140 707.5676 735.8948 736.2108 738.5181 745.8942 839.4738 931.6476 1057.2731 1066.7860 1076.1144 1086.8713 1123.8076 1132.4841 1156.5119 1180.6169 1323.9304 1340.4085 1394.2248 1453.5299 1483.2606 1488.1392 1515.4519 1608.2111 1744.0484 1997.4925 2184.6626 2187.2400 3081.4338 3167.2509 3195.9413 3301.1973 3465.3039 3465.8839 1.1273 4.4920 1.0871 4.6577 4.2093 3.7996 3.4734 3.8818 5.1952 3.7953 5.2960 6.5217 4.1287 6.5999 3.3494 5.0474 1.2821 1.3526 1.3252 2.7892 1.3741 1.6900 3.9729 1.4599 6.9909 7.4045 1.8311 1.8258 4.2155 2.1579 1.0418 1.3055 1.6515 6.2066 4.8805 4.7224 1.4304 2.1935 1.0369 1.3573 5.3287 1.0725 1.0587 5.7553 5.8547 1.0329 1.1072 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