Gaussian 16 GINC-IRENE3549 ZOUBRITL H_Me-TS1init DZ ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=10,ModRedundant) Pop=(Regular,Orbitals=20) 120.9033 0 1 AuxInfo=1/0/N:15,19,2,4,3,7,5,9,11,12;14/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4;/rA:24nHC3C3C3C3HC3HC3HB4NHH0CHHHCHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s9;s11;;s11;s15;s15;s15;s11;s19;s19;s19;s12;s12;/rC:.3368,.4669,.0705;1.4138,.3387,.0895;2.2468,1.4403,-.0604;1.9593,-.9292,.2694;3.6418,1.3197,-.0437;1.8014,2.4224,-.1919;3.3386,-1.0817,.293;1.3145,-1.7926,.3899;4.1593,.0318,.1333;3.7736,-2.0666,.4311;4.5789,2.6105,-.2562;5.601,-.0867,.1426;5.908,2.3452,.2309;5.8146,1.5032,.1603;4.8674,2.9851,-1.7949;5.598,3.7938,-1.9068;5.2071,2.1362,-2.3982;3.9305,3.3348,-2.2471;4.2821,3.8392,.7402;5.0121,4.6505,.6463;3.304,4.2675,.4851;4.2325,3.5435,1.7933;5.9737,-.5019,.9724;5.9679,-.4988,-.6914; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=H_Me-TS1.log NProcShared=64 Mem=60GB Chk=H_Me-TS1_init_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 H_Me-TS1 init DZ Add virtual bond connecting atoms H13 and B11 Dist= 2.72D+00. The following ModRedundant input section has been read: B 11 13 F B 13 14 F B 12 14 F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 13 15 15 15 19 19 19 2 3 4 5 6 7 8 9 11 9 10 12 13 15 19 14 23 24 14 16 17 18 20 21 22 1.0848 1.3892 1.3919 1.4003 1.0863 1.3879 1.0843 1.3992 1.6092 1.3925 1.0855 1.4466 1.4402 1.6097 1.6095 1.6043 1.0 1.0 0.8501 1.0957 1.0954 1.0975 1.0953 1.0979 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 13 13 15 9 9 23 11 11 11 11 16 16 17 11 11 11 20 20 21 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 13 15 15 15 15 15 15 19 19 19 19 19 19 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 12 12 13 15 19 15 19 19 23 24 24 14 16 17 18 17 18 18 20 21 22 21 22 22 119.9745 119.9347 120.0904 121.8495 118.9567 119.1936 119.4526 120.4403 120.1071 116.6952 120.626 122.662 119.7314 120.0083 120.2598 122.1791 116.4086 121.4123 110.1809 114.6618 115.041 101.5784 95.8197 116.5623 114.2503 113.2063 112.5946 93.0395 112.8891 113.6916 108.3639 107.9875 106.9754 106.5402 112.9243 108.5564 113.4266 106.5481 108.2204 106.7672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 15 19 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 15 15 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 12 7 12 13 15 19 13 15 19 5 12 5 12 23 24 23 24 14 14 14 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 -179.9235 0.2215 0.3314 -179.5236 -179.9603 0.0789 -0.2151 179.8241 -0.0586 178.4894 179.796 -1.656 -0.1648 -179.9036 179.7961 0.0573 -0.333 179.6855 -178.8489 1.1697 160.9725 -85.1955 54.0577 -20.5684 93.2636 -127.4832 0.4499 -179.5695 -179.8119 0.1686 122.7963 -106.5399 -57.1853 73.4785 22.5241 -99.4199 141.9139 -173.3718 -49.9149 68.3294 -54.5842 68.8727 -172.883 48.0159 171.4728 -70.2829 173.2297 -68.8546 49.641 57.739 175.6547 -65.8497 -48.3131 69.6025 -171.9018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 12 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00226 0.00367 0.00670 0.01389 0.01626 0.01983 0.02183 0.02186 0.02215 0.02219 0.02223 0.02253 0.02423 0.04116 0.04296 0.04948 0.05195 0.05519 0.05649 0.08707 0.10022 0.10819 0.14694 0.15923 0.15998 0.15999 0.16001 0.16004 0.16020 0.16029 0.16052 0.16114 0.16188 0.16297 0.18878 0.22004 0.22510 0.23091 0.23229 0.23656 0.24279 0.24906 0.33030 0.33930 0.34014 0.34181 0.34206 0.34248 0.34566 0.35280 0.35370 0.35436 0.35504 0.38856 0.42406 0.44701 0.46068 0.46736 0.47208 0.47733 0.48316 0.50759 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -4.49213288e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A33 A34 A35 A36 A37 A38 A39 A40 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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.05218 2.63191 2.63263 2.64492 2.05465 2.62963 2.05143 2.65144 3.03620 2.63194 2.05448 2.72347 2.72160 3.04730 3.04262 3.03164 1.91660 1.92003 1.60641 2.07147 2.07293 2.07411 2.07074 2.07631 2.07000 2.09495 2.09304 2.09511 2.12513 2.07855 2.07941 2.08863 2.10138 2.09318 2.03775 2.14856 2.09687 2.08424 2.10246 2.09647 2.13514 2.01642 2.13055 1.86610 2.01869 2.02415 1.80610 1.65642 2.02693 1.96838 1.95479 1.88938 1.64029 1.96880 1.99706 1.88635 1.88185 1.86664 1.85558 1.97222 1.88950 1.98306 1.85682 1.88985 1.86525 3.14091 0.01376 0.01320 -3.11396 3.13981 0.00113 -0.01564 3.12886 0.00748 -3.12944 3.13463 -0.00230 -0.00270 -3.13718 3.13600 0.00152 -0.02650 -3.11923 3.11057 0.01784 2.49854 -1.78425 0.67750 -0.63823 1.36216 -2.45927 0.02450 3.11407 -3.12418 -0.03461 2.57876 -1.56783 -0.51412 1.62248 0.66860 -1.47075 2.74645 -2.96784 -0.80800 1.25530 -0.93339 1.22645 -2.99344 0.85470 3.01453 -1.20535 2.97254 -1.25869 0.81031 1.02623 3.07819 -1.13599 -0.85215 1.19981 -3.01437 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00004 0.00004 0.00000 -0.00000 -0.00000 0.00298 -0.00000 -0.00000 0.00446 -0.00000 -0.00000 -0.00366 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00002 -0.00007 0.00010 0.00001 -0.00001 -0.00001 -0.00001 0.00006 -0.00005 0.00003 -0.00001 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00002 -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 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00003 -0.00003 -0.00001 0.00003 -0.00000 0.00000 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 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00005 -0.00003 -0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00001 0.00003 0.00002 0.00002 0.00003 -0.00004 -0.00007 -0.00005 -0.00007 -0.00010 -0.00008 -0.00007 -0.00010 -0.00008 -0.00006 -0.00007 -0.00006 -0.00005 -0.00006 -0.00006 -0.00002 -0.00003 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 0.00001 0.00001 0.00010 -0.00003 -0.00002 0.00006 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00004 0.00001 0.00003 -0.00001 0.00000 -0.00003 -0.00007 -0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00006 0.00007 0.00000 0.00001 -0.00007 -0.00007 -0.00009 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 0.00024 0.00025 0.00024 0.00026 -0.00008 -0.00008 -0.00009 0.00004 -0.00002 -0.00000 0.00004 -0.00003 -0.00001 0.00006 -0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00003 0.00004 -0.00000 0.00000 0.00001 0.00002 0.00013 -0.00006 -0.00003 0.00009 -0.00002 0.00002 -0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00006 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00005 0.00006 -0.00002 -0.00001 -0.00008 -0.00013 -0.00011 -0.00001 -0.00005 -0.00004 -0.00002 -0.00002 -0.00002 -0.00002 0.00024 0.00028 0.00025 0.00029 -0.00006 -0.00006 -0.00006 0.00000 -0.00009 -0.00005 -0.00003 -0.00013 -0.00009 -0.00001 -0.00010 -0.00006 -0.00005 -0.00008 -0.00007 -0.00005 -0.00007 -0.00006 -0.00003 -0.00006 -0.00005 2.05218 2.63190 2.63263 2.64492 2.05465 2.62963 2.05143 2.65144 3.03618 2.63194 2.05448 2.72346 2.72160 3.04730 3.04261 3.03164 1.91660 1.92003 1.60641 2.07148 2.07294 2.07410 2.07074 2.07631 2.07000 2.09496 2.09304 2.09511 2.12513 2.07856 2.07941 2.08863 2.10137 2.09318 2.03775 2.14855 2.09687 2.08424 2.10246 2.09646 2.13515 2.01643 2.13054 1.86608 2.01871 2.02415 1.80607 1.65646 2.02692 1.96839 1.95480 1.88941 1.64042 1.96874 1.99703 1.88644 1.88183 1.86667 1.85558 1.97221 1.88948 1.98308 1.85681 1.88985 1.86526 3.14093 0.01376 0.01323 -3.11394 3.13983 0.00112 -0.01564 3.12883 0.00743 -3.12943 3.13459 -0.00226 -0.00270 -3.13719 3.13602 0.00154 -0.02644 -3.11918 3.11056 0.01782 2.49845 -1.78438 0.67738 -0.63824 1.36211 -2.45931 0.02448 3.11404 -3.12420 -0.03463 2.57900 -1.56755 -0.51387 1.62276 0.66854 -1.47081 2.74639 -2.96784 -0.80809 1.25525 -0.93343 1.22632 -2.99352 0.85469 3.01443 -1.20541 2.97248 -1.25877 0.81024 1.02619 3.07812 -1.13605 -0.85218 1.19976 -3.01442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.000483 0.000105 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.608695e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 12 13 15 15 15 19 19 19 2 3 4 5 6 7 8 9 11 9 10 12 13 15 19 14 23 24 14 16 17 18 20 21 22 1.086 1.3927 1.3931 1.3996 1.0873 1.3915 1.0856 1.4031 1.6067 1.3928 1.0872 1.4412 1.4402 1.6126 1.6101 1.6043 1.0142 1.016 0.8501 1.0962 1.0969 1.0976 1.0958 1.0987 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0045|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0037|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 13 13 15 9 9 23 11 11 11 11 16 16 17 11 11 11 20 20 21 2 2 2 3 3 3 4 4 4 5 5 5 7 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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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 15 19 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 15 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 12 7 12 13 15 19 13 15 19 5 12 5 12 23 24 23 24 14 14 14 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 179.9611 0.7885 0.7561 -178.4165 179.898 0.0645 -0.8961 179.2705 0.4288 -179.3037 179.6009 -0.1315 -0.1544 -179.7469 179.6798 0.0873 -1.5182 -178.7188 178.2227 1.022 143.1557 -102.23 38.8177 -36.568 78.0463 -140.906 1.4039 178.4229 -179.0022 -1.9832 147.752 -89.83 -29.4567 92.9612 38.3081 -84.2677 157.3597 -170.0446 -46.295 71.9236 -53.4794 70.2701 -171.5112 48.9706 172.7201 -69.0613 170.3138 -72.1175 46.4274 58.7988 176.3675 -65.0876 -48.8245 68.7443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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0.11319 -0.04399 -0.01491 0.00493 0.02400 -0.04271 0.05099 0.13102 0.03384 -0.10722 0.01155 0.00630 -0.00217 -0.00069 0.00040 0.00127 0.00346 -0.01171 0.00445 0.00418 -0.00480 -0.00469 -0.00052 0.00105 -0.00025 0.00021 0.00069 0.00110 0.00329 -0.00233 -0.00212 0.00538 0.00238 -0.00048 -0.00181 0.00129 0.00105 -0.00469 0.00484 0.00011 0.00287 -0.00147 -0.00470 0.00067 0.00168 0.00108 0.00227 0.00289 -0.00220 -0.00209 0.00150 -0.00355 0.00835 -0.00277 -0.00057 0.00136 -0.00056 -0.01607 0.01419 -0.00210 -0.01271 -0.08142 0.05717 -0.01806 0.01068 0.00176 -0.01568 -0.03135 0.04149 -0.02015 -0.00555 -0.09939 0.06170 -0.02954 0.01683 0.05151 -0.06110 -0.17761 0.26103 -0.46701 -0.00142 0.00463 -0.00006 0.00048 -0.00135 0.00015 0.00114 0.00042 0.00005 -0.00250 0.00231 -0.00344 -0.00134 0.00008 0.00143 -0.00136 -0.00073 -0.00106 0.00151 0.00040 0.00416 -0.00213 -0.00010 -0.00050 0.00117 -0.00022 -0.00030 0.00014 0.00140 -0.00046 -0.01374 -0.07270 -0.05844 0.01723 0.02376 -0.01378 0.00034 0.07119 -0.04097 -0.01433 -0.01170 -0.07987 -0.07445 0.02424 0.03019 -0.03221 0.01788 0.27043 -0.13943 -0.66549 -0.00168 -0.00171 0.00013 0.00016 -0.00003 -0.00019 0.00015 -0.00107 -0.00043 0.00428 0.00252 -0.00503 0.00043 -0.00086 0.00200 -0.00058 -0.00213 0.00470 -0.00482 0.00285 0.00430 -0.00363 -0.00172 -0.00008 0.00185 -0.00073 -0.00090 0.00394 -0.00278 0.00102 0.13438 0.00959 -0.02231 -0.00297 0.01396 -0.00163 0.01561 -0.03810 0.00663 0.01316 0.14358 0.00373 -0.03019 -0.02111 0.03679 0.01600 -0.02346 -0.22725 0.10362 -0.20708 -0.00034 0.00122 0.00173 -0.00009 -0.00086 0.00008 0.00047 0.00034 -0.00018 -0.00019 0.00511 -0.00533 -0.00081 -0.00033 0.00188 0.00058 0.00108 -0.00060 0.00027 0.00080 -0.00132 -0.00138 0.00057 -0.00013 0.00028 0.00011 0.00023 -0.00033 0.00072 -0.00095 -0.01937 -0.02647 -0.05823 -0.00454 -0.02020 0.02815 -0.03749 -0.03566 -0.07810 -0.00609 -0.00900 -0.01417 -0.04905 0.00224 -0.02807 0.16966 -0.07902 -0.48450 -0.78328 -0.13015 0.00131 0.00230 0.00485 -0.00265 -0.00245 -0.00099 -0.00376 0.00196 -0.00260 0.00277 0.00216 0.00315 0.00525 -0.00330 -0.00315 -0.00102 -0.00116 0.00505 0.00182 0.00020 0.00247 0.00323 0.00484 -0.00276 -0.00330 0.00089 -0.00162 -0.00031 -0.00635 -0.00147 -0.01419 -0.01176 0.00771 0.04656 0.06729 -0.02537 0.07965 -0.04396 -0.05316 -0.00074 -0.01515 0.00045 0.00527 0.04360 0.07063 -0.06264 0.23806 -0.66313 -0.74632 -0.05682 0.00169 0.00220 0.00506 -0.00134 -0.00080 -0.00188 0.00344 0.00214 -0.00183 0.00210 0.00307 0.00499 0.00788 -0.00331 -0.00352 0.00116 -0.00235 0.00155 -0.00583 -0.00230 0.00010 -0.00020 0.00098 0.00020 0.00043 -0.00043 -0.00156 0.00544 0.00637 0.00129 1 H 1S 2S 3PX 3PY 3PZ 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 H 1S 2S 3PX 3PY 3PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 10 H 1S 2S 3PX 3PY 3PZ 11 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ 0.53324 0.33123 0.00740 0.00191 0.00269 1.99654 0.67745 0.74109 0.75584 0.56320 0.49045 0.24872 0.17471 0.43208 0.00283 0.00238 0.00644 0.01317 0.01012 1.99655 0.67739 0.75421 0.74225 0.55726 0.52214 0.21504 0.25993 0.43606 0.00287 0.00556 0.00297 0.01112 0.01346 1.99651 0.67719 0.74811 0.74758 0.56599 0.50432 0.20870 0.23691 0.43164 0.00273 0.00539 0.00386 0.01051 0.01255 1.99693 0.67679 0.76055 0.76445 0.52934 0.50696 0.14820 0.13657 0.36972 0.00258 0.00528 0.00469 0.01065 0.00867 0.53309 0.34158 0.00280 0.00668 0.00260 1.99653 0.67686 0.75611 0.73329 0.57930 0.47688 0.19989 0.22889 0.44069 0.00295 0.00596 0.00313 0.00985 0.01228 0.53297 0.32806 0.00374 0.00554 0.00280 1.99647 0.67742 0.65108 0.78156 0.60449 0.42204 0.10414 0.16438 0.43208 0.00397 0.00706 0.00697 0.02013 0.01767 0.53155 0.33635 0.00280 0.00653 0.00276 1.99673 0.52047 0.38374 0.56761 0.53019 0.35821 0.13993 0.15442 0.17288 0.01235 0.01281 0.01270 0.00910 0.01452 1.99686 0.75851 0.79808 0.91668 0.80869 0.86114 0.43075 0.63026 0.47776 0.00691 0.00578 0.00361 0.00694 0.00461 0.54606 0.42980 0.00196 0.00660 0.00216 0.43321 0.35925 0.00162 0.01849 0.00123 1.99665 0.64461 0.68931 0.68270 0.73249 0.61569 0.35210 0.32767 0.36970 0.00312 0.00504 0.00474 0.00245 0.00788 0.52314 0.36252 0.00446 0.00443 0.00297 0.52542 0.38369 0.00292 0.00518 0.00388 0.51966 0.35607 0.00491 0.00290 0.00435 1.99659 0.64163 0.68614 0.72014 0.70031 0.63531 0.35567 0.37161 0.35047 0.00781 0.00340 0.00225 0.00210 0.00770 0.52298 0.36217 0.00459 0.00479 0.00249 0.51960 0.36009 0.00522 0.00366 0.00334 0.52292 0.36041 0.00258 0.00299 0.00626 0.50827 0.16852 0.00573 0.01002 0.00743 0.50445 0.16035 0.00531 0.00601 0.01178 Mulliken charges: 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 H C C C C H C H C H B N H H C H H H C H H H H H 0.123530 -0.115017 -0.196822 -0.151987 0.078614 0.113249 -0.122610 0.126881 0.110517 0.120000 0.114343 -0.706584 0.013422 0.186201 -0.434146 0.102466 0.078924 0.112120 -0.481137 0.102985 0.108088 0.104840 0.300031 0.312092 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.371463 -0.360378 -0.355842 -0.315005 -0.304024 0.072372 0.075046 0.142556 0.170050 0.181975 1.163760 1.342287 1.425951 1.175555 1.240357 1.312009 1.356840 1.102880 1.083152 0.957167 3.900478919336D+02 1.7137 -3.3838 0.0701 3.7937 -41.5710 -66.9300 -65.5500 -16.5456 0.0085 -0.0577 16.4460 -8.9130 -7.5330 -16.5456 0.0085 -0.0577 -532.8854 -255.6429 12.5117 -255.9111 -155.6141 4.6189 -239.0975 -80.7313 5.7157 3.8767 -4868.9209 -1810.3064 -278.7307 -1398.1322 125.9715 -1131.5268 58.1765 134.0207 83.6800 -1379.0794 -1056.8328 -350.9475 55.6379 60.1369 -364.0470 0 -392.7463296 8.378E-9 0.001282 12.2271786,-6.6265626,-5.600616,-12.3012237,0.0062982,-0.0428923 C01 [X(C8H14B1N1)] 0.6742295 -1.3312921 0.0275788 -0.000000420 0.000000087 -0.000001082 -0.000001087 0.000002623 -0.000001961 -0.000002943 -0.000002351 0.000001860 0.000001065 -0.000001202 0.000001052 0.000004927 -0.000004533 -0.000004588 0.000000242 0.000001215 -0.000003144 0.000000625 -0.000000125 0.000003397 -0.000000143 0.000001038 0.000003338 -0.000002799 0.000005019 0.000004435 0.000000674 0.000000848 0.000004009 -0.002476426 0.000560120 -0.001549790 -0.000550397 -0.004346999 -0.001066618 0.002545825 -0.004059882 0.000666218 0.000488512 0.007849556 0.001949816 -0.000013329 0.000003939 -0.000002069 0.000003134 -0.000002649 0.000001146 0.000002967 -0.000006729 0.000001026 0.000006225 -0.000005755 -0.000003776 -0.000001517 -0.000005356 0.000001293 -0.000000758 0.000001101 -0.000004065 -0.000002033 0.000000886 -0.000006608 -0.000001146 0.000004124 -0.000004028 -0.000001308 0.000001730 0.000005989 0.000000108 0.000003297 0.000004147 120.9033 AuxInfo=1/0/N:15,19,2,4,3,7,5,9,11,12;14/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4;/rA:24nHC3C3C3C3HC3HC3HB4NHH0CHHHCHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s9;s11;;s11;s15;s15;s15;s11;s19;s19;s19;s12;s12;/rC:.3157,.4333,.3489;1.3925,.3211,.264;2.1984,1.4431,.0864;1.9683,-.9446,.3494;3.5896,1.3406,-.0266;1.735,2.426,.0477;3.3485,-1.0824,.2377;1.3467,-1.8218,.4996;4.1351,.0495,.0385;3.811,-2.0644,.2984;4.5509,2.614,-.2157;5.5717,-.0232,-.0518;5.7516,2.3477,.5337;5.7681,1.5231,.3278;5.0909,2.8648,-1.7144;5.8729,3.6315,-1.7614;5.4711,1.9663,-2.2158;4.2518,3.2258,-2.3228;4.1531,3.9288,.6241;4.925,4.706,.5938;3.2534,4.3675,.1711;3.9132,3.7236,1.673;5.9604,-.7914,.4843;5.8886,-.1132,-1.0129; Gaussian 16 GINC-IRENE3549 ZOUBRITL H_Me-TS1 prefreq DZ ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP Freq # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Pop=(Regular,Orbitals=20) Guess=TCheck Geom=(Check,ReadOptimize) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.9033 AuxInfo=1/0/N:15,19,2,4,3,7,5,9,11,12;14/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4;/rA:24nHC3C3C3C3HC3HC3HB4NHH0CHHHCHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s9;s11;;s11;s15;s15;s15;s11;s19;s19;s19;s12;s12;/rC:.3157,.4333,.3489;1.3925,.3211,.264;2.1984,1.4431,.0864;1.9683,-.9446,.3494;3.5896,1.3406,-.0266;1.735,2.426,.0477;3.3485,-1.0824,.2377;1.3467,-1.8218,.4996;4.1351,.0495,.0385;3.811,-2.0644,.2984;4.5509,2.614,-.2157;5.5717,-.0232,-.0518;5.7516,2.3477,.5337;5.7681,1.5231,.3278;5.0909,2.8648,-1.7144;5.8729,3.6315,-1.7614;5.4711,1.9663,-2.2158;4.2518,3.2258,-2.3228;4.1531,3.9288,.6241;4.925,4.706,.5938;3.2534,4.3675,.1711;3.9132,3.7236,1.673;5.9604,-.7914,.4843;5.8886,-.1132,-1.0129; NProcShared=64 Mem=60GB OldChk=H_Me-TS1_init_DZ.chk Chk=H_Me-TS1_prefreq_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,10=4,29=6002,30=1,38=1/1,3 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,116=-2,140=1/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13,98=1/2 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=1,31=1/2 6/28=1,96=20/1 7/8=1,10=1,25=1,30=1/1,2,3,16 1/6=300,10=4,30=1/3 99//99 H_Me-TS1 prefreq DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "H_Me-TS1_prefreq_DZ.chk" 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 R20 R21 R22 R23 R24 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 13 15 15 15 19 19 19 2 3 4 5 6 7 8 9 11 9 10 12 13 15 19 23 24 14 16 17 18 20 21 22 1.086 1.3927 1.3931 1.3996 1.0873 1.3915 1.0856 1.4031 1.6067 1.3928 1.0872 1.4412 1.4402 1.6126 1.6101 1.0142 1.016 0.8501 1.0962 1.0969 1.0976 1.0958 1.0987 1.0954 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 13 13 15 9 9 23 11 11 11 11 16 16 17 11 11 11 20 20 21 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 13 15 15 15 15 15 15 19 19 19 19 19 19 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 12 12 13 15 19 15 19 19 23 24 24 14 16 17 18 17 18 18 20 21 22 21 22 22 120.0319 119.9224 120.041 121.761 119.0923 119.1417 119.6695 120.4002 119.9301 116.7546 123.1033 120.1415 119.4182 120.4619 120.1186 122.3346 115.5325 122.0713 106.9197 115.6622 115.9755 103.482 94.906 116.1343 112.78 112.0014 108.2537 93.9818 112.8042 114.4229 108.0801 107.8218 106.9508 106.3169 113.0 108.2604 113.6209 106.3878 108.2804 106.8709 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 15 19 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 15 15 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 12 7 12 13 15 19 13 15 19 5 12 5 12 23 24 23 24 14 14 14 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 179.9611 0.7885 0.7561 -178.4165 179.898 0.0645 -0.8961 179.2705 0.4288 -179.3037 179.6009 -0.1315 -0.1544 -179.7469 179.6798 0.0873 -1.5182 -178.7188 178.2227 1.022 143.1557 -102.23 38.8177 -36.568 78.0463 -140.906 1.4039 178.4229 -179.0022 -1.9832 147.752 -89.83 -29.4567 92.9612 38.3081 -84.2677 157.3597 -170.0446 -46.295 71.9236 -53.4794 70.2701 -171.5112 48.9706 172.7201 -69.0613 170.3138 -72.1175 46.4274 58.7988 176.3675 -65.0876 -48.8245 68.7443 -172.7109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00876 0.00153 0.00207 0.00338 0.00631 0.01275 0.01637 0.01791 0.01904 0.02105 0.02282 0.02382 0.02562 0.02757 0.02915 0.03445 0.03475 0.04043 0.04157 0.04263 0.04413 0.04825 0.07124 0.08488 0.09606 0.10856 0.11014 0.11083 0.11171 0.11607 0.11837 0.12277 0.12387 0.12746 0.13032 0.14017 0.15155 0.15814 0.18536 0.19180 0.19427 0.19873 0.20984 0.22654 0.24169 0.25901 0.31500 0.33491 0.33693 0.33829 0.34098 0.34336 0.34494 0.35657 0.36115 0.36307 0.36683 0.36786 0.41347 0.43941 0.46027 0.46724 0.47487 0.49089 0.52426 0.70826 Angle between NR and scaled steps= 21.31 degrees. Angle between quadratic step and forces= 50.19 degrees. 1 2 3 4 0.06707805 0.00192345 0.00000461 0.00000000 0.00142562 0.00012309 0.00012304 0.00012304 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A33 A34 A35 A36 A37 A38 A39 A40 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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.05218 2.63191 2.63263 2.64492 2.05465 2.62963 2.05143 2.65144 3.03620 2.63194 2.05448 2.72347 2.72160 3.04730 3.04262 1.91660 1.92003 1.60641 2.07147 2.07293 2.07411 2.07074 2.07631 2.07000 2.09495 2.09304 2.09511 2.12513 2.07855 2.07941 2.08863 2.10138 2.09318 2.03775 2.14856 2.09687 2.08424 2.10246 2.09647 2.13514 2.01642 2.13055 1.86610 2.01869 2.02415 1.80610 1.65642 2.02693 1.96838 1.95479 1.88938 1.64029 1.96880 1.99706 1.88635 1.88185 1.86664 1.85558 1.97222 1.88950 1.98306 1.85682 1.88985 1.86525 3.14091 0.01376 0.01320 -3.11396 3.13981 0.00113 -0.01564 3.12886 0.00748 -3.12944 3.13463 -0.00230 -0.00270 -3.13718 3.13600 0.00152 -0.02650 -3.11923 3.11057 0.01784 2.49854 -1.78425 0.67750 -0.63823 1.36216 -2.45927 0.02450 3.11407 -3.12418 -0.03461 2.57876 -1.56783 -0.51412 1.62248 0.66860 -1.47075 2.74645 -2.96784 -0.80800 1.25530 -0.93339 1.22645 -2.99344 0.85470 3.01453 -1.20535 2.97254 -1.25869 0.81031 1.02623 3.07819 -1.13599 -0.85215 1.19981 -3.01437 0.00000 -0.00041 -0.00106 0.00064 0.00000 -0.00066 -0.00000 0.00479 0.00365 0.00042 -0.00000 -0.00026 0.00319 -0.00000 -0.00000 -0.00000 -0.00000 -0.00808 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00005 -0.00004 0.00009 0.00185 -0.00093 -0.00093 -0.00018 0.00009 0.00009 -0.00227 -0.00738 0.00964 0.00131 -0.00066 -0.00065 -0.00081 0.00617 -0.00533 0.00286 -0.00067 -0.00079 -0.00014 -0.00199 0.00096 -0.00000 0.00000 0.00000 0.00086 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00017 0.00005 -0.00018 0.00004 -0.00019 0.00006 -0.00018 0.00006 0.00048 0.00006 0.00026 -0.00016 0.00019 0.00042 -0.00005 0.00018 -0.00043 -0.00089 -0.00008 -0.00053 -0.00175 -0.00038 -0.00068 -0.00214 -0.00077 -0.00108 0.00014 0.00095 -0.00010 0.00071 0.00029 0.00030 -0.00030 -0.00029 0.00066 0.00013 -0.00021 -0.00135 -0.00136 -0.00135 0.00171 0.00171 0.00171 -0.00035 -0.00035 -0.00035 0.00097 0.00097 0.00097 -0.00098 -0.00098 -0.00098 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00017 -0.00100 -0.00314 0.00216 0.00018 -0.00078 0.00042 0.00845 -0.00190 0.00584 0.00033 -0.01189 0.13745 -0.01480 -0.01001 -0.00257 -0.00305 -0.18256 0.00000 -0.00271 -0.00073 -0.00041 -0.00219 -0.00106 0.00124 0.00431 -0.00554 0.00656 -0.00589 -0.00068 -0.00192 0.00092 0.00099 0.00511 -0.05120 0.04615 0.01588 -0.00520 -0.01068 -0.02008 0.03909 -0.01849 0.03848 0.00072 0.00390 -0.00429 -0.06028 0.01188 -0.01777 -0.00351 -0.00225 -0.09118 0.01042 -0.00658 -0.01483 0.00324 0.00142 0.00657 0.00823 -0.02067 0.00581 0.00118 0.00133 0.00349 -0.00151 -0.00119 -0.00213 -0.00182 -0.00316 0.00039 -0.00256 0.00099 0.00394 -0.01062 0.00358 -0.01098 0.00526 0.00546 0.00173 0.00193 -0.00071 -0.01211 0.01312 0.00172 -0.02817 -0.00739 0.01986 -0.04308 -0.02231 0.00494 -0.00375 0.00996 -0.00394 0.00978 0.02375 0.00490 0.01244 -0.00641 0.00154 -0.01551 -0.00783 -0.01180 -0.00408 -0.01011 0.03271 0.04042 0.03440 -0.03592 -0.02821 -0.03423 0.00260 -0.00451 -0.01057 -0.00908 -0.01619 -0.02225 0.02557 0.01846 0.01240 -0.00017 -0.00102 -0.00316 0.00216 0.00018 -0.00078 0.00042 0.00847 -0.00190 0.00586 0.00033 -0.01189 0.13745 -0.01480 -0.01001 -0.00257 -0.00305 -0.18256 0.00000 -0.00271 -0.00073 -0.00041 -0.00219 -0.00106 0.00126 0.00432 -0.00558 0.00655 -0.00588 -0.00067 -0.00194 0.00093 0.00100 0.00511 -0.05124 0.04610 0.01591 -0.00521 -0.01069 -0.02006 0.03905 -0.01854 0.03837 0.00048 0.00411 -0.00437 -0.06013 0.01153 -0.01785 -0.00358 -0.00239 -0.09118 0.01045 -0.00662 -0.01485 0.00325 0.00147 0.00648 0.00820 -0.02065 0.00577 0.00120 0.00126 0.00350 -0.00148 -0.00112 -0.00203 -0.00168 -0.00309 0.00042 -0.00257 0.00095 0.00389 -0.01029 0.00349 -0.01068 0.00520 0.00544 0.00170 0.00194 -0.00078 -0.01234 0.01352 0.00196 -0.02832 -0.00725 0.01983 -0.04321 -0.02214 0.00493 -0.00363 0.00990 -0.00384 0.00968 0.02378 0.00504 0.01229 -0.00645 0.00194 -0.01525 -0.00849 -0.01172 -0.00402 -0.00999 0.03267 0.04037 0.03440 -0.03599 -0.02829 -0.03425 0.00267 -0.00447 -0.01054 -0.00917 -0.01631 -0.02238 0.02566 0.01852 0.01244 2.05201 2.63089 2.62946 2.64708 2.05483 2.62885 2.05185 2.65991 3.03430 2.63779 2.05481 2.71158 2.85905 3.03250 3.03262 1.91403 1.91698 1.42385 2.07148 2.07022 2.07338 2.07033 2.07412 2.06895 2.09621 2.09736 2.08953 2.13168 2.07267 2.07874 2.08669 2.10231 2.09417 2.04286 2.09732 2.14296 2.10015 2.09724 2.08577 2.11509 2.05548 2.11201 1.90447 2.01916 2.02827 1.80173 1.59630 2.03846 1.95053 1.95121 1.88699 1.54911 1.97925 1.99044 1.87150 1.88509 1.86811 1.86206 1.98042 1.86885 1.98883 1.85802 1.89111 1.86875 3.13943 0.01264 0.01116 -3.11563 3.13672 0.00155 -0.01821 3.12981 0.01137 -3.13973 3.13812 -0.01298 0.00251 -3.13173 3.13771 0.00347 -0.02727 -3.13157 3.12409 0.01980 2.47022 -1.79149 0.69732 -0.68144 1.34003 -2.45434 0.02088 3.12397 -3.12802 -0.02493 2.60254 -1.56278 -0.50182 1.61603 0.67054 -1.48600 2.73796 -2.97956 -0.81202 1.24532 -0.90073 1.26681 -2.95903 0.81871 2.98625 -1.23960 2.97521 -1.26316 0.79977 1.01707 3.06189 -1.15838 -0.82649 1.21833 -3.00193 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.009644 0.001813 0.398849 0.067346 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.614825e-03 (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 24 24 24 1.00e+00 60 F 0.000000 1.085967 0.000000 2.152440 1.392746 0.000000 2.151619 1.393126 2.413134 0.000000 3.417988 2.439440 1.399630 2.826993 0.000000 2.464958 2.143469 1.087274 3.392059 2.150176 0.000000 3.392248 2.407567 2.779235 1.391542 2.449253 3.866301 0.000000 2.484179 2.156354 3.399394 1.085571 3.912552 4.289381 2.149948 0.000000 3.851186 2.765233 2.386565 2.404177 1.403083 3.377625 1.392761 3.389643 0.000000 4.296297 3.397226 3.866354 2.156918 3.427627 4.953431 1.087184 2.484349 2.154383 0.000000 4.796992 3.932249 2.645134 4.433118 1.606686 2.834430 3.913418 5.518581 2.610371 4.764387 0.000000 5.290927 4.205164 3.680822 3.740889 2.406003 4.552814 2.479600 4.624854 1.441196 2.718342 2.832550 0.000000 5.766147 4.814728 3.693811 5.018655 2.450002 4.046648 4.198663 6.065435 2.853105 4.825846 1.440208 2.448735 0.000000 5.560290 4.538123 3.578812 4.530859 2.214642 4.142379 3.556925 5.546790 2.218542 4.086800 1.722457 1.604274 0.850076 0.000000 5.742115 4.905307 3.691987 5.340530 2.725038 3.815699 4.735753 6.394143 3.451359 5.476027 1.612563 3.366863 2.399469 2.535518 0.000000 6.750157 5.927448 4.658953 6.375136 3.670372 4.674230 5.708832 7.438927 4.369261 6.398321 2.274244 4.046055 2.632520 2.970002 1.096177 0.000000 5.958679 5.048812 4.035425 5.227156 2.953678 4.392403 4.451971 6.223649 3.246634 5.032296 2.294868 2.941285 2.789919 2.598886 1.096948 1.772268 0.000000 5.516246 4.827408 3.633015 5.454094 3.043910 3.548721 5.092457 6.471781 3.959565 5.920445 2.214406 4.177984 3.343646 3.496251 1.097574 1.762901 1.756268 0.000000 5.198068 4.556938 3.207614 5.347759 2.727613 2.904780 5.090093 6.400057 3.923300 6.011826 1.610086 4.252898 2.250155 2.912598 2.734961 2.955806 3.695076 3.031245 0.000000 6.289778 5.640389 4.282322 6.382063 3.673453 3.958824 6.009842 7.444811 4.755570 6.867854 2.274175 4.816662 2.499709 3.303398 2.957188 2.756787 3.962055 3.339255 1.095788 0.000000 4.913222 4.454733 3.110043 5.468233 3.051999 2.467829 5.451188 6.484686 4.409138 6.457352 2.215448 4.970146 3.232994 3.799859 3.031449 3.337394 4.047404 2.918924 1.098734 1.757084 0.000000 5.051879 4.462758 3.264796 5.227503 2.944910 3.011611 5.047514 6.222192 4.027477 5.949973 2.281586 4.445701 2.563457 3.176931 3.687707 3.955314 4.542962 4.040979 1.095398 1.775853 1.762298 0.000000 5.777643 4.706604 4.393733 3.997371 3.229079 5.328823 2.639674 4.727410 2.058544 2.505061 3.751446 1.014220 3.146467 2.327789 4.354061 4.961160 3.890328 5.190090 5.056312 5.595175 5.834452 5.098070 0.000000 5.762849 4.694021 4.153163 4.232732 2.893378 4.982457 2.992615 5.082894 2.050981 3.137399 3.140453 1.016036 2.909784 2.118841 3.161808 3.818869 2.438383 3.942603 4.693574 5.170593 5.331361 5.083129 1.645150 0.000000 2.0084582 1.0166208 0.7720708 1 -392.746329632 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 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=562641673. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.53D-15 1.33D-09 XBig12= 6.18D+01 3.28D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.53D-15 1.33D-09 XBig12= 4.36D+00 3.06D-01. 72 vectors produced by pass 2 Test12= 8.53D-15 1.33D-09 XBig12= 4.72D-02 3.20D-02. 72 vectors produced by pass 3 Test12= 8.53D-15 1.33D-09 XBig12= 3.69D-04 2.66D-03. 72 vectors produced by pass 4 Test12= 8.53D-15 1.33D-09 XBig12= 1.73D-06 1.19D-04. 72 vectors produced by pass 5 Test12= 8.53D-15 1.33D-09 XBig12= 5.92D-09 8.62D-06. 51 vectors produced by pass 6 Test12= 8.53D-15 1.33D-09 XBig12= 2.41D-11 5.22D-07. 3 vectors produced by pass 7 Test12= 8.53D-15 1.33D-09 XBig12= 1.00D-13 2.64D-08. 3 vectors produced by pass 8 Test12= 8.53D-15 1.33D-09 XBig12= 3.47D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.51D-14 Solved reduced A of dimension 489 with 75 vectors. Isotropic polarizability for W= 0.000000 117.11 Bohr**3. 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0.00155 -0.00583 -0.00230 0.00010 -0.00020 0.00098 0.00020 0.00043 -0.00043 -0.00156 0.00544 0.00637 0.00129 1 H 1S 2S 3PX 3PY 3PZ 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 H 1S 2S 3PX 3PY 3PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 10 H 1S 2S 3PX 3PY 3PZ 11 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ 0.53324 0.33123 0.00740 0.00191 0.00269 1.99654 0.67745 0.74109 0.75584 0.56320 0.49045 0.24872 0.17471 0.43208 0.00283 0.00238 0.00644 0.01317 0.01012 1.99655 0.67739 0.75421 0.74225 0.55726 0.52214 0.21504 0.25993 0.43606 0.00287 0.00556 0.00297 0.01112 0.01346 1.99651 0.67719 0.74811 0.74758 0.56599 0.50432 0.20870 0.23691 0.43164 0.00273 0.00539 0.00386 0.01051 0.01255 1.99693 0.67679 0.76055 0.76445 0.52934 0.50696 0.14820 0.13657 0.36972 0.00258 0.00528 0.00469 0.01065 0.00867 0.53309 0.34158 0.00280 0.00668 0.00260 1.99653 0.67686 0.75611 0.73329 0.57930 0.47688 0.19989 0.22889 0.44069 0.00295 0.00596 0.00313 0.00985 0.01228 0.53297 0.32806 0.00374 0.00554 0.00280 1.99647 0.67742 0.65108 0.78156 0.60449 0.42204 0.10414 0.16438 0.43208 0.00397 0.00706 0.00697 0.02013 0.01767 0.53155 0.33635 0.00280 0.00653 0.00276 1.99673 0.52047 0.38374 0.56761 0.53019 0.35821 0.13993 0.15442 0.17288 0.01235 0.01281 0.01270 0.00910 0.01452 1.99686 0.75851 0.79808 0.91668 0.80869 0.86114 0.43075 0.63026 0.47776 0.00691 0.00578 0.00361 0.00694 0.00461 0.54606 0.42980 0.00196 0.00660 0.00216 0.43321 0.35925 0.00162 0.01849 0.00123 1.99665 0.64461 0.68931 0.68270 0.73249 0.61569 0.35210 0.32767 0.36970 0.00312 0.00504 0.00474 0.00245 0.00788 0.52314 0.36252 0.00446 0.00443 0.00297 0.52542 0.38369 0.00292 0.00518 0.00388 0.51966 0.35607 0.00491 0.00290 0.00435 1.99659 0.64163 0.68614 0.72014 0.70031 0.63531 0.35567 0.37161 0.35047 0.00781 0.00340 0.00225 0.00210 0.00770 0.52298 0.36217 0.00459 0.00479 0.00249 0.51960 0.36009 0.00522 0.00366 0.00334 0.52292 0.36041 0.00258 0.00299 0.00626 0.50827 0.16852 0.00573 0.01002 0.00743 0.50445 0.16035 0.00531 0.00601 0.01178 Mulliken charges: 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 H C C C C H C H C H B N H H C H H H C H H H H H 0.123530 -0.115017 -0.196822 -0.151986 0.078614 0.113249 -0.122610 0.126881 0.110516 0.120000 0.114344 -0.706584 0.013422 0.186201 -0.434147 0.102466 0.078924 0.112120 -0.481137 0.102985 0.108088 0.104840 0.300031 0.312092 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 15 19 C C C C C C B N C C 0.008513 -0.083573 -0.025105 0.078614 -0.002610 0.110516 0.127766 0.091739 -0.140636 -0.165223 0.00000 134.004 6.927 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0.000666208 0.000488508 0.007849580 0.001949818 -0.000013359 0.000003924 -0.000002049 0.000003159 -0.000002628 0.000001140 0.000002970 -0.000006739 0.000001019 0.000006222 -0.000005750 -0.000003781 -0.000001521 -0.000005381 0.000001292 -0.000000754 0.000001110 -0.000004065 -0.000002035 0.000000888 -0.000006607 -0.000001142 0.000004129 -0.000004036 -0.000001301 0.000001715 0.000006004 0.000000115 0.000003295 0.000004122 120.9033 AuxInfo=1/0/N:15,19,2,4,3,7,5,9,11,12;14/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4;/rA:24nHC3C3C3C3HC3HC3HB4NHH0CHHHCHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s9;s11;;s11;s15;s15;s15;s11;s19;s19;s19;s12;s12;/rC:.3157,.4333,.3489;1.3925,.3211,.264;2.1984,1.4431,.0864;1.9683,-.9446,.3494;3.5896,1.3406,-.0266;1.735,2.426,.0477;3.3485,-1.0824,.2377;1.3467,-1.8218,.4996;4.1351,.0495,.0385;3.811,-2.0644,.2984;4.5509,2.614,-.2157;5.5717,-.0232,-.0518;5.7516,2.3477,.5337;5.7681,1.5231,.3278;5.0909,2.8648,-1.7144;5.8729,3.6315,-1.7614;5.4711,1.9663,-2.2158;4.2518,3.2258,-2.3228;4.1531,3.9288,.6241;4.925,4.706,.5938;3.2534,4.3675,.1711;3.9132,3.7236,1.673;5.9604,-.7914,.4843;5.8886,-.1132,-1.0129; Gaussian 16 GINC-IRENE3549 ZOUBRITL H_Me-TS1 DZ ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest,NoFreeze) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.9033 AuxInfo=1/0/N:15,19,2,4,3,7,5,9,11,12;14/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4;/rA:24nHC3C3C3C3HC3HC3HB4NHH0CHHHCHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s9;s11;;s11;s15;s15;s15;s11;s19;s19;s19;s12;s12;/rC:.3157,.4333,.3489;1.3925,.3211,.264;2.1984,1.4431,.0864;1.9683,-.9446,.3494;3.5896,1.3406,-.0266;1.735,2.426,.0477;3.3485,-1.0824,.2377;1.3467,-1.8218,.4996;4.1351,.0495,.0385;3.811,-2.0644,.2984;4.5509,2.614,-.2157;5.5717,-.0232,-.0518;5.7516,2.3477,.5337;5.7681,1.5231,.3278;5.0909,2.8648,-1.7144;5.8729,3.6315,-1.7614;5.4711,1.9663,-2.2158;4.2518,3.2258,-2.3228;4.1531,3.9288,.6241;4.925,4.706,.5938;3.2534,4.3675,.1711;3.9132,3.7236,1.673;5.9604,-.7914,.4843;5.8886,-.1132,-1.0129; NProcShared=64 Mem=60GB OldChk=H_Me-TS1_prefreq_DZ.chk Chk=H_Me-TS1_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=3,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=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=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 H_Me-TS1 DZ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "H_Me-TS1_DZ.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 20 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.05171 0.00103 0.00209 0.00291 0.00576 0.01435 0.01633 0.01792 0.01923 0.02136 0.02289 0.02375 0.02566 0.02759 0.02916 0.03462 0.03647 0.04088 0.04173 0.04328 0.04424 0.05136 0.07174 0.07853 0.08968 0.10864 0.11055 0.11147 0.11242 0.11831 0.11863 0.12149 0.12381 0.12766 0.13475 0.14019 0.15369 0.16368 0.19049 0.19336 0.19774 0.21066 0.22467 0.24188 0.24877 0.26384 0.33491 0.33628 0.33792 0.33984 0.34121 0.34346 0.34501 0.36081 0.36295 0.36325 0.36700 0.37113 0.42302 0.45330 0.46038 0.46751 0.47512 0.49309 0.52500 0.72125 1.450454354e-09 -2.13155833e-08 Linear search 1 2 0.00029898 0.00000010 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A33 A34 A35 A36 A37 A38 A39 A40 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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.05242 2.63120 2.63483 2.64652 2.05449 2.62881 2.05104 2.64638 3.04998 2.62906 2.05403 2.74089 2.61856 3.05974 3.04934 1.91909 1.92143 1.75422 2.07236 2.07527 2.07454 2.07158 2.07696 2.07131 2.09342 2.08980 2.09992 2.12499 2.07992 2.07824 2.08687 2.10199 2.09433 2.02688 2.16384 2.09243 2.07476 2.10604 2.10238 2.15274 1.99930 2.13063 1.85991 1.98432 2.00958 1.81327 1.73565 2.02117 1.97821 1.96529 1.89530 1.72952 1.96379 1.98956 1.90285 1.87775 1.86770 1.85538 1.96454 1.90681 1.97967 1.85739 1.88428 1.86464 -3.14114 0.01004 0.01046 -3.12154 3.14152 0.00044 -0.01007 3.13204 0.00418 3.13656 3.13619 -0.01462 -0.00494 -3.14155 3.13615 -0.00047 -0.02003 -3.12767 3.13038 0.02274 2.61964 -1.67677 0.71389 -0.53150 1.45528 -2.43725 0.02071 3.12586 -3.12585 -0.02070 2.41062 -1.71242 -0.69750 1.46264 0.58968 -1.51101 2.68271 -3.01875 -0.87449 1.19532 -1.00427 1.13999 -3.07339 0.87896 3.02322 -1.19016 3.00794 -1.21591 0.86203 1.02853 3.08786 -1.11738 -0.90070 1.15863 -3.04661 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00002 0.00000 -0.00000 0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00003 0.00006 -0.00008 -0.00001 0.00000 0.00001 -0.00000 -0.00006 0.00006 0.00009 0.00006 0.00002 0.00002 -0.00016 -0.00004 0.00000 -0.00001 -0.00002 -0.00020 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00000 0.00016 -0.00001 0.00015 -0.00001 -0.00001 -0.00000 -0.00000 -0.00003 0.00005 -0.00018 -0.00010 -0.00034 -0.00023 -0.00021 -0.00017 -0.00006 -0.00004 0.00003 -0.00005 0.00003 -0.00005 0.00017 0.00014 0.00025 0.00022 0.00038 0.00026 0.00036 -0.00017 -0.00017 -0.00018 -0.00003 -0.00002 -0.00003 -0.00022 -0.00022 -0.00023 -0.00070 -0.00072 -0.00071 -0.00072 -0.00074 -0.00073 -0.00063 -0.00065 -0.00064 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00002 0.00000 -0.00000 0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00003 0.00006 -0.00008 -0.00001 0.00000 0.00001 -0.00000 -0.00006 0.00006 0.00009 0.00006 0.00002 0.00002 -0.00016 -0.00004 0.00000 -0.00001 -0.00002 -0.00020 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00003 -0.00000 0.00016 -0.00001 0.00015 -0.00001 -0.00001 -0.00000 -0.00000 -0.00003 0.00005 -0.00018 -0.00010 -0.00034 -0.00023 -0.00021 -0.00017 -0.00006 -0.00004 0.00003 -0.00005 0.00003 -0.00005 0.00017 0.00014 0.00025 0.00022 0.00038 0.00026 0.00036 -0.00017 -0.00017 -0.00018 -0.00003 -0.00002 -0.00003 -0.00022 -0.00022 -0.00023 -0.00070 -0.00072 -0.00071 -0.00072 -0.00074 -0.00073 -0.00063 -0.00065 -0.00064 2.05242 2.63120 2.63483 2.64651 2.05449 2.62882 2.05104 2.64637 3.04994 2.62905 2.05403 2.74087 2.61853 3.05974 3.04936 1.91909 1.92143 1.75425 2.07236 2.07527 2.07454 2.07158 2.07696 2.07131 2.09342 2.08980 2.09993 2.12497 2.07993 2.07825 2.08688 2.10198 2.09433 2.02690 2.16390 2.09235 2.07475 2.10604 2.10239 2.15273 1.99923 2.13070 1.86000 1.98438 2.00960 1.81329 1.73549 2.02113 1.97821 1.96528 1.89528 1.72931 1.96379 1.98957 1.90284 1.87775 1.86771 1.85538 1.96454 1.90680 1.97968 1.85738 1.88428 1.86464 -3.14114 0.01005 0.01049 -3.12151 3.14152 0.00043 -0.01008 3.13201 0.00418 3.13672 3.13618 -0.01446 -0.00495 -3.14157 3.13614 -0.00047 -0.02005 -3.12762 3.13020 0.02263 2.61930 -1.67700 0.71368 -0.53167 1.45522 -2.43728 0.02074 3.12580 -3.12581 -0.02075 2.41079 -1.71228 -0.69725 1.46286 0.59006 -1.51075 2.68307 -3.01892 -0.87466 1.19514 -1.00430 1.13997 -3.07342 0.87873 3.02300 -1.19039 3.00724 -1.21663 0.86132 1.02781 3.08712 -1.11811 -0.90134 1.15798 -3.04726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.001530 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.932558e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 13 15 15 15 19 19 19 2 3 4 5 6 7 8 9 11 9 10 12 13 15 19 23 24 14 16 17 18 20 21 22 1.0861 1.3924 1.3943 1.4005 1.0872 1.3911 1.0854 1.4004 1.614 1.3912 1.0869 1.4504 1.3857 1.6191 1.6136 1.0155 1.0168 0.9283 1.0966 1.0982 1.0978 1.0962 1.0991 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 13 13 15 9 9 23 11 11 11 11 16 16 17 11 11 11 20 20 21 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 13 15 15 15 15 15 15 19 19 19 19 19 19 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 12 12 13 15 19 15 19 19 23 24 24 14 16 17 18 17 18 18 20 21 22 21 22 22 119.9441 119.7367 120.3168 121.7528 119.1704 119.0745 119.5689 120.4349 119.9962 116.1314 123.9791 119.8874 118.8748 120.667 120.4576 123.3427 114.5513 122.0764 106.5649 113.6931 115.1403 103.8928 99.4457 115.8044 113.3433 112.6027 108.5926 99.094 112.517 113.9937 109.0253 107.5872 107.0113 106.3056 112.5597 109.2524 113.4269 106.4204 107.9613 106.8358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 15 19 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 15 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 12 7 12 13 15 19 13 15 19 5 12 5 12 23 24 23 24 14 14 14 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 -179.9741 0.5753 0.5996 -178.851 179.9957 0.0251 -0.5769 179.4526 0.2395 179.7114 179.6906 -0.8375 -0.2828 -179.9978 179.6879 -0.0271 -1.1474 -179.2023 179.3577 1.3028 150.0943 -96.0717 40.9029 -30.4526 83.3815 -139.644 1.1865 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pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 24 24 24 1.00e+00 60 F 0.000000 1.085967 0.000000 2.152440 1.392746 0.000000 2.151619 1.393126 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-0.00368 0.00051 -0.00237 0.00015 -0.00109 -0.00047 0.00043 -0.00079 -0.00112 0.00162 -0.00042 -0.00002 -0.00033 0.00011 -0.00017 -0.00010 0.00074 0.00013 -0.00653 -0.00445 -0.05136 -0.02499 0.02726 0.05345 0.02252 -0.05600 -0.07640 0.03500 0.00119 -0.01027 -0.04383 -0.01715 0.03659 0.21860 -0.01914 -0.73019 -0.61783 0.42150 0.00068 0.00062 0.00418 -0.00266 0.00067 0.00131 0.00397 0.00099 -0.00562 -0.00264 0.00189 0.00008 0.00634 -0.00377 0.00074 -0.00105 0.00148 0.00529 -0.00173 -0.00260 0.00149 -0.00024 0.00407 -0.00220 0.00087 0.00120 0.00052 -0.00335 -0.00669 0.00235 -0.01771 0.01093 -0.00500 0.06594 -0.04197 -0.06551 -0.05070 -0.06526 -0.04258 -0.00648 -0.02145 0.00076 -0.00153 0.06148 -0.04593 -0.19703 -0.14684 -0.88918 -0.52642 0.00164 0.00123 0.00072 0.00455 -0.00064 -0.00048 -0.00341 -0.00261 0.00137 -0.00394 -0.00286 0.00196 -0.00005 0.00831 -0.00277 0.00056 0.00181 0.00108 0.00182 -0.00672 0.00262 -0.00033 0.00062 -0.00054 0.00080 -0.00030 0.00045 0.00119 0.00706 0.00475 -0.00130 1 H 1S 2S 3PX 3PY 3PZ 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 H 1S 2S 3PX 3PY 3PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 10 H 1S 2S 3PX 3PY 3PZ 11 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ 0.53323 0.32948 0.00743 0.00191 0.00263 1.99655 0.67845 0.74303 0.75664 0.55791 0.49080 0.24804 0.17447 0.42923 0.00282 0.00232 0.00651 0.01329 0.01010 1.99655 0.67734 0.75468 0.74255 0.55753 0.52474 0.21556 0.25868 0.43632 0.00280 0.00529 0.00296 0.01113 0.01362 1.99650 0.67672 0.74769 0.74752 0.56791 0.50511 0.20720 0.23798 0.43412 0.00274 0.00527 0.00374 0.01055 0.01258 1.99693 0.67946 0.76364 0.76708 0.51528 0.50785 0.15276 0.14014 0.35980 0.00260 0.00534 0.00505 0.01101 0.00845 0.53281 0.33956 0.00278 0.00669 0.00260 1.99654 0.67726 0.75827 0.73491 0.57523 0.47591 0.19933 0.22591 0.43738 0.00289 0.00615 0.00324 0.00976 0.01239 0.53277 0.32675 0.00376 0.00554 0.00280 1.99646 0.67640 0.63484 0.78659 0.62013 0.42705 0.10209 0.16719 0.44459 0.00396 0.00607 0.00710 0.02074 0.01687 0.53119 0.33314 0.00280 0.00654 0.00276 1.99669 0.51163 0.40445 0.55699 0.54170 0.33175 0.13439 0.15018 0.17955 0.01339 0.01099 0.01201 0.00854 0.01521 1.99689 0.76011 0.80617 0.92178 0.80532 0.85951 0.43221 0.61857 0.46746 0.00496 0.00703 0.00522 0.00602 0.00469 0.54873 0.49058 0.00226 0.00565 0.00189 0.41221 0.32987 0.00189 0.02384 0.00133 1.99664 0.64511 0.68510 0.67948 0.73329 0.61625 0.34941 0.32444 0.37862 0.00311 0.00510 0.00499 0.00266 0.00770 0.52350 0.36806 0.00434 0.00451 0.00301 0.52555 0.39179 0.00289 0.00510 0.00397 0.52080 0.36402 0.00511 0.00283 0.00414 1.99659 0.64258 0.68334 0.71929 0.69867 0.63351 0.35130 0.37575 0.35168 0.00844 0.00274 0.00216 0.00222 0.00798 0.52347 0.36865 0.00455 0.00480 0.00253 0.52093 0.36971 0.00531 0.00361 0.00323 0.52367 0.36933 0.00253 0.00304 0.00628 0.50477 0.15488 0.00568 0.00874 0.00835 0.50239 0.14800 0.00528 0.00591 0.01155 Mulliken charges: 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 H C C C C H C H C H B N H H C H H H C H H H H H 0.125321 -0.110174 -0.199763 -0.155630 0.084609 0.115557 -0.115167 0.128372 0.089935 0.123565 0.132535 -0.695951 -0.049105 0.230856 -0.431890 0.096586 0.070698 0.103100 -0.476252 0.095990 0.097203 0.095156 0.317578 0.326872 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.363111 -0.352345 -0.347984 -0.320131 -0.305963 0.068866 0.074914 0.142613 0.176454 0.181926 1.129864 1.359469 1.333887 1.182122 1.191943 1.317254 1.354261 1.116934 1.140614 0.987416 3.900327453644D+02 1.9528 -4.7128 0.3060 5.1105 -38.4447 -71.3407 -66.0688 -23.1498 1.4993 -0.0227 20.1734 -12.7227 -7.4507 -23.1498 1.4993 -0.0227 -505.9683 -272.6074 14.2795 -277.7872 -190.1776 12.9192 -241.1031 -84.2204 5.1646 3.6839 -4661.9006 -1874.2002 -286.7879 -1586.0350 162.9076 -1209.9040 55.8845 132.3197 85.8709 -1491.6290 -1063.6905 -361.2020 52.4046 53.3050 -380.2257 0 -392.7448402 4.802E-9 6.074E-6 14.998417,-9.4589838,-5.5394332,-17.2113336,1.1147063,-0.0168828 C01 [X(C8H14B1N1)] 0.7682853 -1.8541593 0.1203783 -0.000000298 0.000001113 -0.000000696 -0.000000703 0.000000590 0.000000401 0.000000545 0.000001811 -0.000000503 -0.000000360 0.000000412 0.000002926 -0.000002823 -0.000001773 -0.000002746 -0.000000446 0.000000215 -0.000003470 -0.000002636 0.000002297 0.000005041 -0.000000753 0.000001164 0.000003807 0.000002881 -0.000004730 0.000000359 -0.000000272 0.000000829 0.000005303 -0.000015136 -0.000024442 -0.000010893 -0.000005341 0.000018572 0.000004092 0.000005297 0.000021563 0.000009104 0.000000326 -0.000009821 -0.000008131 0.000007639 -0.000000578 0.000001215 0.000000512 -0.000002439 -0.000002819 0.000001366 -0.000004375 0.000001232 0.000000790 -0.000004326 -0.000001767 0.000012206 0.000001162 0.000002290 -0.000000177 0.000000975 -0.000004341 0.000001426 0.000000374 -0.000005735 -0.000002779 0.000003320 -0.000004053 -0.000001174 0.000001296 0.000004321 -0.000000090 -0.000003210 0.000005064 120.9033 AuxInfo=1/0/N:15,19,2,4,3,7,5,9,11,12;14/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4;/rA:24nHC3C3C3C3HC3HC3HB4NHH0CHHHCHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s9;s11;;s11;s15;s15;s15;s11;s19;s19;s19;s12;s12;/rC:.3199,.438,.2673;1.399,.3276,.2132;2.2059,1.452,.0602;1.9702,-.9406,.3096;3.6009,1.3535,-.0144;1.7419,2.4338,.0059;3.3527,-1.078,.2398;1.3436,-1.8175,.4379;4.1332,.0609,.0687;3.8169,-2.0581,.3129;4.586,2.6187,-.198;5.581,.0002,.0061;5.7762,2.287,.4293;5.786,1.3757,.2529;5.0185,2.8889,-1.7347;5.7813,3.6716,-1.8249;5.3938,1.9982,-2.2562;4.1406,3.2294,-2.299;4.1897,3.9264,.6604;4.9544,4.7102,.61;3.2688,4.3639,.25;3.9954,3.7113,1.7175;5.9852,-.6561,.6673;5.9228,-.2253,-.9246; Gaussian 16 GINC-IRENE3549 ZOUBRITL H_Me-TS1 DZ 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 0 0 0 0 0 120.9033 AuxInfo=1/0/N:15,19,2,4,3,7,5,9,11,12;14/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4;/rA:24nHC3C3C3C3HC3HC3HB4NHH0CHHHCHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s9;s11;;s11;s15;s15;s15;s11;s19;s19;s19;s12;s12;/rC:.3199,.438,.2673;1.399,.3276,.2132;2.2059,1.452,.0602;1.9702,-.9406,.3096;3.6009,1.3535,-.0144;1.7419,2.4338,.0059;3.3527,-1.078,.2398;1.3436,-1.8175,.4379;4.1332,.0609,.0687;3.8169,-2.0581,.3129;4.586,2.6187,-.198;5.581,.0002,.0061;5.7762,2.287,.4293;5.786,1.3757,.2529;5.0185,2.8889,-1.7347;5.7813,3.6716,-1.8249;5.3938,1.9982,-2.2562;4.1406,3.2294,-2.299;4.1897,3.9264,.6604;4.9544,4.7102,.61;3.2688,4.3639,.25;3.9954,3.7113,1.7175;5.9852,-.6561,.6673;5.9228,-.2253,-.9246; H_Me-TS1 DZ 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 R20 R21 R22 R23 R24 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 13 15 15 15 19 19 19 2 3 4 5 6 7 8 9 11 9 10 12 13 15 19 23 24 14 16 17 18 20 21 22 1.0861 1.3924 1.3943 1.4005 1.0872 1.3911 1.0854 1.4004 1.614 1.3912 1.0869 1.4504 1.3857 1.6191 1.6136 1.0155 1.0168 0.9283 1.0966 1.0982 1.0978 1.0962 1.0991 1.0961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 13 13 15 9 9 23 11 11 11 11 16 16 17 11 11 11 20 20 21 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 13 15 15 15 15 15 15 19 19 19 19 19 19 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 12 12 13 15 19 15 19 19 23 24 24 14 16 17 18 17 18 18 20 21 22 21 22 22 119.9441 119.7367 120.3168 121.7528 119.1704 119.0745 119.5689 120.4349 119.9962 116.1314 123.9791 119.8874 118.8748 120.667 120.4576 123.3427 114.5513 122.0764 106.5649 113.6931 115.1403 103.8928 99.4457 115.8044 113.3433 112.6027 108.5926 99.094 112.517 113.9937 109.0253 107.5872 107.0113 106.3056 112.5597 109.2524 113.4269 106.4204 107.9613 106.8358 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 15 19 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 15 15 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 12 7 12 13 15 19 13 15 19 5 12 5 12 23 24 23 24 14 14 14 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 -179.9741 0.5753 0.5996 -178.851 179.9957 0.0251 -0.5769 179.4526 0.2395 179.7114 179.6906 -0.8375 -0.2828 -179.9978 179.6879 -0.0271 -1.1474 -179.2023 179.3577 1.3028 150.0943 -96.0717 40.9029 -30.4526 83.3815 -139.644 1.1865 179.0985 -179.0979 -1.1859 138.1183 -98.1146 -39.9641 83.803 33.7864 -86.5742 153.7077 -172.9617 -50.1044 68.4865 -57.5406 65.3167 -176.0924 50.3606 173.2179 -68.1912 172.3423 -69.6665 49.3906 58.9303 176.9215 -64.0214 -51.6064 66.3847 -174.5581 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.05853 0.00175 0.00198 0.00267 0.00607 0.01526 0.01674 0.01775 0.01935 0.02199 0.02323 0.02420 0.02585 0.02780 0.02978 0.03505 0.03637 0.04059 0.04088 0.04241 0.04443 0.05010 0.07061 0.08016 0.08497 0.10782 0.10959 0.11112 0.11350 0.11699 0.11897 0.12064 0.12381 0.12719 0.13504 0.13926 0.15188 0.16645 0.18902 0.19501 0.19839 0.20542 0.22151 0.23870 0.26325 0.28600 0.33374 0.33417 0.33679 0.33798 0.33925 0.34184 0.34346 0.36125 0.36328 0.36390 0.36748 0.37578 0.42786 0.45852 0.46336 0.47057 0.48563 0.51811 0.55786 0.96758 R18 R13 A28 A23 A11 1 0.80168 -0.26649 0.26201 0.16848 0.12120 D42 D44 A17 D24 D43 Angle between quadratic step and forces= 74.29 degrees. 1 2 0.00016750 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A33 A34 A35 A36 A37 A38 A39 A40 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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.05242 2.63120 2.63483 2.64652 2.05449 2.62881 2.05104 2.64638 3.04998 2.62906 2.05403 2.74089 2.61856 3.05974 3.04934 1.91909 1.92143 1.75422 2.07236 2.07527 2.07454 2.07158 2.07696 2.07131 2.09342 2.08980 2.09992 2.12499 2.07992 2.07824 2.08687 2.10199 2.09433 2.02688 2.16384 2.09243 2.07476 2.10604 2.10238 2.15274 1.99930 2.13063 1.85991 1.98432 2.00958 1.81327 1.73565 2.02117 1.97821 1.96529 1.89530 1.72952 1.96379 1.98956 1.90285 1.87775 1.86770 1.85538 1.96454 1.90681 1.97967 1.85739 1.88428 1.86464 -3.14114 0.01004 0.01046 -3.12154 3.14152 0.00044 -0.01007 3.13204 0.00418 3.13656 3.13619 -0.01462 -0.00494 -3.14155 3.13615 -0.00047 -0.02003 -3.12767 3.13038 0.02274 2.61964 -1.67677 0.71389 -0.53150 1.45528 -2.43725 0.02071 3.12586 -3.12585 -0.02070 2.41062 -1.71242 -0.69750 1.46264 0.58968 -1.51101 2.68271 -3.01875 -0.87449 1.19532 -1.00427 1.13999 -3.07339 0.87896 3.02322 -1.19016 3.00794 -1.21591 0.86203 1.02853 3.08786 -1.11738 -0.90070 1.15863 -3.04661 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00003 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00004 -0.00006 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00011 0.00006 0.00004 0.00000 -0.00023 -0.00002 -0.00002 -0.00001 -0.00003 -0.00026 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00008 0.00000 0.00007 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00009 -0.00006 -0.00021 -0.00012 -0.00002 -0.00014 -0.00004 0.00005 0.00002 -0.00002 0.00002 -0.00002 -0.00006 -0.00012 -0.00003 -0.00008 0.00029 0.00017 0.00027 -0.00019 -0.00019 -0.00020 -0.00003 -0.00003 -0.00004 -0.00031 -0.00031 -0.00032 -0.00037 -0.00038 -0.00037 -0.00038 -0.00038 -0.00038 -0.00024 -0.00025 -0.00024 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00004 -0.00006 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00011 0.00006 0.00004 0.00000 -0.00023 -0.00002 -0.00002 -0.00001 -0.00003 -0.00026 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00008 0.00000 0.00007 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00009 -0.00006 -0.00021 -0.00012 -0.00002 -0.00014 -0.00004 0.00005 0.00002 -0.00002 0.00002 -0.00002 -0.00006 -0.00012 -0.00003 -0.00008 0.00029 0.00017 0.00027 -0.00019 -0.00019 -0.00020 -0.00003 -0.00003 -0.00004 -0.00031 -0.00031 -0.00032 -0.00037 -0.00038 -0.00037 -0.00038 -0.00038 -0.00038 -0.00024 -0.00025 -0.00024 2.05242 2.63120 2.63483 2.64651 2.05449 2.62881 2.05104 2.64637 3.04994 2.62906 2.05403 2.74088 2.61856 3.05974 3.04936 1.91909 1.92143 1.75431 2.07236 2.07527 2.07454 2.07158 2.07696 2.07131 2.09342 2.08980 2.09992 2.12497 2.07993 2.07825 2.08688 2.10198 2.09433 2.02690 2.16388 2.09237 2.07475 2.10604 2.10238 2.15273 1.99926 2.13068 1.86001 1.98438 2.00962 1.81327 1.73543 2.02115 1.97819 1.96528 1.89527 1.72926 1.96379 1.98955 1.90285 1.87776 1.86771 1.85538 1.96453 1.90683 1.97968 1.85738 1.88429 1.86463 -3.14114 0.01004 0.01047 -3.12153 3.14152 0.00043 -0.01008 3.13203 0.00419 3.13663 3.13620 -0.01454 -0.00494 -3.14155 3.13615 -0.00047 -0.02004 -3.12766 3.13030 0.02268 2.61943 -1.67688 0.71387 -0.53164 1.45524 -2.43720 0.02073 3.12584 -3.12583 -0.02072 2.41056 -1.71254 -0.69753 1.46255 0.58997 -1.51084 2.68298 -3.01894 -0.87467 1.19512 -1.00430 1.13996 -3.07343 0.87865 3.02291 -1.19048 3.00757 -1.21629 0.86166 1.02815 3.08748 -1.11776 -0.90094 1.15838 -3.04686 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.000552 0.000168 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.901375e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 13 15 15 15 19 19 19 2 3 4 5 6 7 8 9 11 9 10 12 13 15 19 23 24 14 16 17 18 20 21 22 1.0861 1.3924 1.3943 1.4005 1.0872 1.3911 1.0854 1.4004 1.614 1.3912 1.0869 1.4504 1.3857 1.6191 1.6136 1.0155 1.0168 0.9283 1.0966 1.0982 1.0978 1.0962 1.0991 1.0961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 13 13 15 9 9 23 11 11 11 11 16 16 17 11 11 11 20 20 21 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 13 15 15 15 15 15 15 19 19 19 19 19 19 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 12 12 13 15 19 15 19 19 23 24 24 14 16 17 18 17 18 18 20 21 22 21 22 22 119.9441 119.7367 120.3168 121.7528 119.1704 119.0745 119.5689 120.4349 119.9962 116.1314 123.9791 119.8874 118.8748 120.667 120.4576 123.3427 114.5513 122.0764 106.5649 113.6931 115.1403 103.8928 99.4457 115.8044 113.3433 112.6027 108.5926 99.094 112.517 113.9937 109.0253 107.5872 107.0113 106.3056 112.5597 109.2524 113.4269 106.4204 107.9613 106.8358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 15 19 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 15 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 12 7 12 13 15 19 13 15 19 5 12 5 12 23 24 23 24 14 14 14 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 -179.9741 0.5753 0.5996 -178.851 179.9957 0.0251 -0.5769 179.4526 0.2395 179.7114 179.6906 -0.8375 -0.2828 -179.9978 179.6879 -0.0271 -1.1474 -179.2023 179.3577 1.3028 150.0943 -96.0717 40.9029 -30.4526 83.3815 -139.644 1.1865 179.0985 -179.0979 -1.1859 138.1183 -98.1146 -39.9641 83.803 33.7864 -86.5742 153.7077 -172.9617 -50.1044 68.4865 -57.5406 65.3167 -176.0924 50.3606 173.2179 -68.1912 172.3423 -69.6665 49.3906 58.9303 176.9215 -64.0214 -51.6064 66.3847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.086096 0.000000 2.151277 1.392371 0.000000 2.150794 1.394291 2.417162 0.000000 3.417937 2.439756 1.400476 2.833246 0.000000 2.464437 2.143904 1.087188 3.395724 2.150138 0.000000 3.390738 2.406969 2.783638 1.391107 2.457321 3.870644 0.000000 2.482821 2.157596 3.402381 1.085363 3.918601 4.291695 2.150087 0.000000 3.837068 2.750984 2.376983 2.395805 1.400406 3.369387 1.391238 3.383336 0.000000 4.296705 3.398216 3.870474 2.158488 3.434116 4.957508 1.086946 2.488125 2.156401 0.000000 4.813679 3.946514 2.663234 4.446258 1.613978 2.857367 3.921526 5.531538 2.611242 4.767144 0.000000 5.285761 4.199909 3.674560 3.743727 2.398497 4.545423 2.486452 4.631052 1.450419 2.728223 2.808617 0.000000 5.763357 4.800581 3.685207 4.991777 2.408377 4.059109 4.151185 6.041157 2.790161 4.767896 1.385683 2.333800 0.000000 5.545937 4.510584 3.586112 4.464171 2.201497 4.187489 3.455624 5.474099 2.119948 3.958794 1.785629 1.412382 0.928295 0.000000 5.664994 4.843089 3.632828 5.304448 2.706802 3.738061 4.733919 6.354198 3.468935 5.487253 1.619147 3.419229 2.370479 2.613316 0.000000 6.682858 5.877140 4.611290 6.352478 3.661420 4.604427 5.720151 7.412451 4.397635 6.423366 2.276894 4.107539 2.645472 3.096570 1.096645 0.000000 5.877657 4.984705 3.978309 5.190530 2.942110 4.317741 4.456380 6.182417 3.278299 5.053830 2.296463 3.024046 2.727867 2.614741 1.098185 1.770996 0.000000 5.382924 4.716796 3.531047 5.376361 3.004999 3.420437 5.061661 6.386357 3.955441 5.906381 2.232862 4.220891 3.317668 3.557519 1.097799 1.764148 1.757310 0.000000 5.224806 4.575894 3.227731 5.360699 2.724267 2.940767 5.091266 6.414228 3.910905 6.006164 1.613640 4.216460 2.293003 3.036468 2.738633 2.962258 3.697864 3.040829 0.000000 6.312513 5.657314 4.297964 6.397495 3.672774 3.983393 6.017113 7.461845 4.752203 6.869698 2.272190 4.789712 2.565127 3.455155 2.969675 2.773276 3.970236 3.364139 1.096234 0.000000 4.910054 4.448444 3.105591 5.461492 3.040157 2.473127 5.442536 6.476997 4.392706 6.445678 2.231900 4.944453 3.260790 3.907139 3.029305 3.331292 4.048872 2.923191 1.099079 1.758091 0.000000 5.130934 4.522496 3.324640 5.265351 2.951965 3.104822 5.053084 6.263971 4.007868 5.940621 2.282901 4.383532 2.619064 3.287313 3.693386 3.967342 4.547568 4.047950 1.096090 1.773192 1.762730 0.000000 5.783851 4.712445 4.369932 4.040970 3.191901 5.290587 2.700133 4.790262 2.074203 2.606353 3.664826 1.015538 2.960089 2.083133 4.389862 4.998170 3.992714 5.224811 4.921655 5.464696 5.723047 4.912883 0.000000 5.766570 4.697359 4.195118 4.202193 2.951705 5.041455 2.947613 5.035982 2.066678 3.053830 3.225445 1.016777 2.857639 1.992067 3.342460 4.002064 2.645172 4.123128 4.769924 5.258501 5.429943 5.117854 1.650333 0.000000 2.0032567 1.0128205 0.7785924 1 -392.744840184 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 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=562641666. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.53D-15 1.33D-09 XBig12= 6.27D+01 3.79D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.53D-15 1.33D-09 XBig12= 4.51D+00 3.11D-01. 72 vectors produced by pass 2 Test12= 8.53D-15 1.33D-09 XBig12= 4.89D-02 3.67D-02. 72 vectors produced by pass 3 Test12= 8.53D-15 1.33D-09 XBig12= 3.58D-04 2.54D-03. 72 vectors produced by pass 4 Test12= 8.53D-15 1.33D-09 XBig12= 1.62D-06 1.20D-04. 72 vectors produced by pass 5 Test12= 8.53D-15 1.33D-09 XBig12= 5.59D-09 8.55D-06. 52 vectors produced by pass 6 Test12= 8.53D-15 1.33D-09 XBig12= 2.23D-11 4.80D-07. 4 vectors produced by pass 7 Test12= 8.53D-15 1.33D-09 XBig12= 9.10D-14 2.78D-08. 2 vectors produced by pass 8 Test12= 8.53D-15 1.33D-09 XBig12= 3.31D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 490 with 75 vectors. Isotropic polarizability for W= 0.000000 117.52 Bohr**3. 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0.00080 -0.00030 0.00045 0.00119 0.00706 0.00475 -0.00130 1 H 1S 2S 3PX 3PY 3PZ 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 H 1S 2S 3PX 3PY 3PZ 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 8 H 1S 2S 3PX 3PY 3PZ 9 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 10 H 1S 2S 3PX 3PY 3PZ 11 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ 0.53323 0.32948 0.00743 0.00191 0.00263 1.99655 0.67845 0.74303 0.75664 0.55791 0.49080 0.24804 0.17447 0.42923 0.00282 0.00232 0.00651 0.01329 0.01010 1.99655 0.67734 0.75468 0.74255 0.55753 0.52474 0.21556 0.25868 0.43632 0.00280 0.00529 0.00296 0.01113 0.01362 1.99650 0.67672 0.74769 0.74752 0.56791 0.50511 0.20720 0.23798 0.43412 0.00274 0.00527 0.00374 0.01055 0.01258 1.99693 0.67946 0.76364 0.76708 0.51528 0.50785 0.15276 0.14014 0.35980 0.00260 0.00534 0.00505 0.01101 0.00845 0.53281 0.33956 0.00278 0.00669 0.00260 1.99654 0.67726 0.75827 0.73491 0.57523 0.47591 0.19933 0.22591 0.43738 0.00289 0.00615 0.00324 0.00976 0.01239 0.53277 0.32675 0.00376 0.00554 0.00280 1.99646 0.67640 0.63484 0.78659 0.62013 0.42705 0.10209 0.16719 0.44459 0.00396 0.00607 0.00710 0.02074 0.01687 0.53119 0.33314 0.00280 0.00654 0.00276 1.99669 0.51163 0.40445 0.55699 0.54170 0.33175 0.13439 0.15018 0.17955 0.01339 0.01099 0.01201 0.00854 0.01521 1.99689 0.76011 0.80617 0.92178 0.80532 0.85951 0.43221 0.61857 0.46746 0.00496 0.00703 0.00522 0.00602 0.00469 0.54873 0.49058 0.00226 0.00565 0.00189 0.41221 0.32987 0.00189 0.02384 0.00133 1.99664 0.64511 0.68510 0.67948 0.73329 0.61625 0.34941 0.32444 0.37862 0.00311 0.00510 0.00499 0.00266 0.00770 0.52350 0.36806 0.00434 0.00451 0.00301 0.52555 0.39179 0.00289 0.00510 0.00397 0.52080 0.36402 0.00511 0.00283 0.00414 1.99659 0.64258 0.68334 0.71929 0.69867 0.63351 0.35130 0.37575 0.35168 0.00844 0.00274 0.00216 0.00222 0.00798 0.52347 0.36865 0.00455 0.00480 0.00253 0.52093 0.36971 0.00531 0.00361 0.00323 0.52367 0.36933 0.00253 0.00304 0.00628 0.50477 0.15488 0.00568 0.00874 0.00835 0.50239 0.14800 0.00528 0.00591 0.01155 Mulliken charges: 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 H C C C C H C H C H B N H H C H H H C H H H H H 0.125321 -0.110174 -0.199763 -0.155630 0.084609 0.115557 -0.115167 0.128372 0.089935 0.123565 0.132535 -0.695951 -0.049105 0.230856 -0.431890 0.096586 0.070698 0.103100 -0.476252 0.095990 0.097203 0.095156 0.317578 0.326872 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 15 19 C C C C C C B N C C 0.015148 -0.084206 -0.027258 0.084609 0.008398 0.089935 0.083429 0.179355 -0.161507 -0.187903 0.00000 133.634 6.850 147.983 -6.580 -7.637 70.955 132.518 -1.242 140.749 -3.415 -6.187 73.252 -782.8673 -10.5163 -0.0006 -0.0005 -0.0004 9.3176 12.8415 65.8368 102.5482 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -782.8673 65.6867 102.5371 187.4021 203.6447 209.6792 231.1654 257.7652 317.4328 395.0874 438.6103 454.9968 471.9841 516.4615 552.3142 575.8942 690.8517 724.3365 758.2022 774.2791 806.6989 831.0340 850.4509 889.2525 899.0475 967.1621 979.3382 995.9092 1015.7293 1040.0010 1076.9210 1094.0838 1137.2453 1148.3983 1189.6634 1200.9408 1216.2289 1260.4202 1314.1801 1341.6766 1348.7235 1352.5451 1385.6286 1485.0479 1491.5713 1496.9274 1499.1407 1504.6740 1532.1471 1627.7624 1661.7397 1695.1871 1758.3423 2137.7220 3030.0726 3033.7360 3101.1050 3103.4872 3113.2725 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AuxInfo=1/0/N:15,19,2,4,3,7,5,9,11,12;14/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4;/rA:24nHC3C3C3C3HC3HC3HB4NHH0CHHHCHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s9;s11;;s11;s15;s15;s15;s11;s19;s19;s19;s12;s12;/rC:.3199,.438,.2673;1.399,.3276,.2132;2.2059,1.452,.0602;1.9702,-.9406,.3096;3.6009,1.3535,-.0144;1.7419,2.4338,.0059;3.3527,-1.078,.2398;1.3436,-1.8175,.4379;4.1332,.0609,.0687;3.8169,-2.0581,.3129;4.586,2.6187,-.198;5.581,.0002,.0061;5.7762,2.287,.4293;5.786,1.3757,.2529;5.0185,2.8889,-1.7347;5.7813,3.6716,-1.8249;5.3938,1.9982,-2.2562;4.1406,3.2294,-2.299;4.1897,3.9264,.6604;4.9544,4.7102,.61;3.2688,4.3639,.25;3.9954,3.7113,1.7175;5.9852,-.6561,.6673;5.9228,-.2253,-.9246; Gaussian 16 GINC-IRENE3549 ZOUBRITL H_Me-TS1 ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC,TS,NoEigenTest) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.9033 AuxInfo=1/0/N:15,19,2,4,3,7,5,9,11,12;14/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4;/rA:24nHC3C3C3C3HC3HC3HB4NHH0CHHHCHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s9;s11;;s11;s15;s15;s15;s11;s19;s19;s19;s12;s12;/rC:.3199,.438,.2673;1.399,.3276,.2132;2.2059,1.452,.0602;1.9702,-.9406,.3096;3.6009,1.3535,-.0144;1.7419,2.4338,.0059;3.3527,-1.078,.2398;1.3436,-1.8175,.4379;4.1332,.0609,.0687;3.8169,-2.0581,.3129;4.586,2.6187,-.198;5.581,.0002,.0061;5.7762,2.287,.4293;5.786,1.3757,.2529;5.0185,2.8889,-1.7347;5.7813,3.6716,-1.8249;5.3938,1.9982,-2.2562;4.1406,3.2294,-2.299;4.1897,3.9264,.6604;4.9544,4.7102,.61;3.2688,4.3639,.25;3.9954,3.7113,1.7175;5.9852,-.6561,.6673;5.9228,-.2253,-.9246; NProcShared=64 Mem=60GB OldChk=H_Me-TS1_DZ.chk Chk=H_Me-TS1.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/5=1,6=300,8=6,10=3,11=1,18=20,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=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=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 H_Me-TS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "H_Me-TS1.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 2 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.06019 0.00176 0.00203 0.00333 0.00607 0.01526 0.01675 0.01775 0.01935 0.02199 0.02323 0.02491 0.02585 0.02780 0.02979 0.03507 0.03642 0.04059 0.04089 0.04241 0.04444 0.05012 0.07064 0.08015 0.08498 0.10782 0.10959 0.11112 0.11350 0.11699 0.11897 0.12065 0.12381 0.12718 0.13504 0.13925 0.15188 0.16647 0.18895 0.19501 0.19840 0.20540 0.22151 0.23864 0.26327 0.28600 0.33374 0.33417 0.33679 0.33798 0.33925 0.34183 0.34344 0.36125 0.36324 0.36378 0.36747 0.37582 0.42786 0.45839 0.46330 0.47055 0.48563 0.51683 0.55743 0.96704 9.614058024e-08 -8.96725234e-08 Linear search 1 2 0.00022123 0.00000004 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A33 A34 A35 A36 A37 A38 A39 A40 D1 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0.00044 0.00036 0.00011 0.00005 0.00010 0.00021 0.00024 0.00022 0.00013 0.00016 0.00013 -0.00022 -0.00019 -0.00021 -0.00019 -0.00017 -0.00020 -0.00006 -0.00004 -0.00008 0.00027 0.00029 0.00026 2.05005 2.62746 2.63109 2.64354 2.05207 2.62498 2.04860 2.64180 3.04854 2.62539 2.05161 2.74012 2.61092 3.05655 3.04612 1.91649 1.91855 1.76324 2.07127 2.07394 2.07366 2.07044 2.07551 2.07033 2.09331 2.08985 2.09998 2.12424 2.07912 2.07979 2.08648 2.10212 2.09458 2.02830 2.16256 2.09230 2.07605 2.10471 2.10240 2.15108 2.00051 2.13107 1.86289 1.98195 2.00832 1.81618 1.73717 2.01929 1.97811 1.96473 1.89644 1.72876 1.96346 1.98981 1.90269 1.87791 1.86807 1.85512 1.96307 1.90854 1.97907 1.85796 1.88372 1.86513 -3.14057 0.01067 0.01082 -3.12113 3.14105 -0.00002 -0.01032 3.13179 0.00453 3.13788 3.13647 -0.01336 -0.00548 -3.14096 3.13559 0.00011 -0.02119 -3.12886 3.12829 0.02062 2.62521 -1.66710 0.71644 -0.52491 1.46597 -2.43368 0.02200 3.12718 -3.12571 -0.02052 2.40520 -1.71684 -0.70290 1.45824 0.58439 -1.51640 2.67779 -3.01960 -0.87520 1.19431 -1.00096 1.14345 -3.07022 0.88500 3.02940 -1.18427 3.01225 -1.21066 0.86872 1.02895 3.08922 -1.11459 -0.90387 1.15640 -3.04741 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000020 0.000939 0.000221 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 3.234106e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 13 15 15 15 19 19 19 2 3 4 5 6 7 8 9 11 9 10 12 13 15 19 23 24 14 16 17 18 20 21 22 1.0849 1.3904 1.3924 1.3989 1.0859 1.3891 1.0841 1.398 1.6133 1.3893 1.0857 1.4501 1.3813 1.6175 1.612 1.0142 1.0153 0.9335 1.0961 1.0975 1.0973 1.0956 1.0983 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 13 13 15 9 9 23 11 11 11 11 16 16 17 11 11 11 20 20 21 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 13 15 15 15 15 15 15 19 19 19 19 19 19 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 12 12 13 15 19 15 19 19 23 24 24 14 16 17 18 17 18 18 20 21 22 21 22 22 119.9378 119.7387 120.3211 121.7106 119.1262 119.1609 119.5463 120.4433 120.0105 116.2089 123.9121 119.8773 118.9452 120.5936 120.4603 123.2539 114.6144 122.1021 106.7374 113.5488 115.063 104.0709 99.5457 115.6916 113.3422 112.5749 108.6558 99.0546 112.4978 114.0082 109.0191 107.5948 107.0312 106.2898 112.4744 109.3548 113.3944 106.451 107.9279 106.8628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 15 19 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 15 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 12 7 12 13 15 19 13 15 19 5 12 5 12 23 24 23 24 14 14 14 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 -179.9416 0.6083 0.6194 -178.8306 179.9708 -0.0005 -0.5891 179.4396 0.2567 179.7817 179.7065 -0.7685 -0.3151 -179.9639 179.6563 0.0075 -1.2101 -179.2679 179.2445 1.1867 150.4221 -95.4983 41.0438 -30.0694 84.0102 -139.4477 1.258 179.1735 -179.0927 -1.1772 137.784 -98.3868 -40.2987 83.5305 33.4772 -86.8864 153.4201 -173.0225 -50.1589 68.4168 -57.358 65.5056 -175.9186 50.7193 173.5829 -67.8414 172.6003 -69.3559 49.7853 58.9581 177.0019 -63.8569 -51.8036 66.2402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 24 24 24 1.00e+00 60 F 0.000000 1.086096 0.000000 2.151277 1.392371 0.000000 2.150794 1.394291 2.417162 0.000000 3.417937 2.439756 1.400476 2.833246 0.000000 2.464437 2.143904 1.087188 3.395724 2.150138 0.000000 3.390738 2.406969 2.783638 1.391107 2.457321 3.870644 0.000000 2.482821 2.157596 3.402381 1.085363 3.918601 4.291695 2.150087 0.000000 3.837068 2.750984 2.376983 2.395805 1.400406 3.369387 1.391238 3.383336 0.000000 4.296705 3.398216 3.870474 2.158488 3.434116 4.957508 1.086946 2.488125 2.156401 0.000000 4.813679 3.946514 2.663234 4.446258 1.613978 2.857367 3.921526 5.531538 2.611242 4.767144 0.000000 5.285761 4.199909 3.674560 3.743727 2.398497 4.545423 2.486452 4.631052 1.450419 2.728223 2.808617 0.000000 5.763357 4.800581 3.685207 4.991777 2.408377 4.059109 4.151185 6.041157 2.790161 4.767896 1.385683 2.333800 0.000000 5.545937 4.510584 3.586112 4.464171 2.201497 4.187489 3.455624 5.474099 2.119948 3.958794 1.785629 1.412382 0.928295 0.000000 5.664994 4.843089 3.632828 5.304448 2.706802 3.738061 4.733919 6.354198 3.468935 5.487253 1.619147 3.419229 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1.099079 1.758091 0.000000 5.130934 4.522496 3.324640 5.265351 2.951965 3.104822 5.053084 6.263971 4.007868 5.940621 2.282901 4.383532 2.619064 3.287313 3.693386 3.967342 4.547568 4.047950 1.096090 1.773192 1.762730 0.000000 5.783851 4.712445 4.369932 4.040970 3.191901 5.290587 2.700133 4.790262 2.074203 2.606353 3.664826 1.015538 2.960089 2.083133 4.389862 4.998170 3.992714 5.224811 4.921655 5.464696 5.723047 4.912883 0.000000 5.766570 4.697359 4.195118 4.202193 2.951705 5.041455 2.947613 5.035982 2.066678 3.053830 3.225445 1.016777 2.857639 1.992067 3.342460 4.002064 2.645172 4.123128 4.769924 5.258501 5.429943 5.117854 1.650333 0.000000 2.0032567 1.0128205 0.7785924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.9033 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3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 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 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 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 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 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 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|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27258 0.49494 0.03023 -0.04321 0.01428 0.00433 0.00578 1.10442 0.88471 0.23170 0.23858 0.16738 0.75559 0.52218 0.53345 0.42956 0.45058 0.24717 0.15415 0.36606 0.13822 0.09913 -0.06121 0.02381 0.00395 0.00380 0.01129 0.02302 0.01672 1.10443 0.88471 0.23686 0.23173 0.16748 0.75551 0.53082 0.52353 0.42893 0.46150 0.18303 0.24443 0.36609 -0.18391 -0.11134 0.11315 0.02756 0.00385 0.00905 0.00493 0.01891 0.02281 1.10440 0.88474 0.23451 0.23386 0.17071 0.75375 0.52748 0.52623 0.43699 0.45013 0.18735 0.22666 0.37021 0.19597 0.01977 0.00558 0.01484 0.00374 0.00904 0.00631 0.01763 0.02173 1.10451 0.88466 0.23811 0.23812 0.15292 0.75966 0.53723 0.54369 0.39709 0.45088 0.23482 0.18551 0.33793 -0.57137 -0.23231 -0.11868 -0.06116 0.00381 0.00928 0.00868 0.01844 0.01625 0.27324 0.49015 0.05129 -0.03964 0.00585 0.01292 0.00572 1.10438 0.88470 0.23870 0.22900 0.17333 0.75356 0.53313 0.51650 0.44219 0.44834 0.17930 0.21763 0.37042 0.05390 -0.00594 0.11494 0.03182 0.00409 0.01059 0.00544 0.01604 0.02123 0.27243 0.49395 0.02829 -0.03384 0.00766 0.01084 0.00613 1.10446 0.88480 0.19076 0.24939 0.18853 0.75256 0.46666 0.54782 0.47461 0.40567 0.05353 0.19225 0.38506 0.16089 0.21629 0.24080 0.05287 0.00570 0.00976 0.01215 0.03524 0.02916 0.27166 0.49352 0.04153 -0.04268 0.00600 0.01275 0.00608 1.13225 0.85484 0.12123 0.17573 0.17367 0.61231 0.30221 0.40093 0.40157 0.24490 0.13163 0.10207 0.14088 0.19732 0.02857 0.06857 0.02580 0.02927 0.02380 0.02772 0.01926 0.02958 1.09532 0.89598 0.24959 0.29561 0.25270 0.84837 0.58663 0.66207 0.58662 0.72219 0.36196 0.55588 0.41000 -0.18919 -0.03955 -0.00665 0.01285 0.00446 0.00556 0.00449 0.00528 0.00376 0.26286 0.57411 0.15830 -0.05961 0.00419 0.01114 0.00349 0.19733 0.41293 0.13847 0.00756 0.00403 0.04520 0.00279 1.10429 0.88492 0.20955 0.20811 0.22572 0.72897 0.49607 0.49055 0.53159 0.49658 0.35061 0.34159 0.36779 0.11448 0.02047 0.00018 -0.04519 0.00488 0.00716 0.00749 0.00355 0.01022 0.27020 0.48633 0.08150 0.01148 0.00852 0.00885 0.00626 0.27066 0.49370 0.09674 -0.01497 0.00599 0.00974 0.00812 0.26844 0.48713 0.06678 -0.01054 0.00985 0.00584 0.00816 1.10427 0.88496 0.20930 0.22099 0.21406 0.72652 0.49486 0.52107 0.50544 0.50705 0.35498 0.36419 0.34903 0.09094 0.00852 -0.01626 -0.01397 0.01172 0.00371 0.00333 0.00351 0.01096 0.27016 0.48678 0.07589 -0.00156 0.00874 0.00951 0.00537 0.26842 0.48912 0.08167 -0.00243 0.01034 0.00722 0.00647 0.27037 0.48523 0.07478 -0.00630 0.00537 0.00620 0.01195 0.26920 0.39341 -0.00188 -0.00649 0.01038 0.01466 0.01367 0.26801 0.39342 -0.03525 -0.01245 0.00970 0.01052 0.01845 Mulliken charges: 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 H C C C C H C H C H B N H H C H H H C H H H H H 0.221071 -0.344256 -0.024038 -0.401627 0.861924 0.200485 -0.343286 0.214548 -0.658937 0.211135 -0.244088 -0.323955 0.045507 0.191701 -0.559564 0.126854 0.130013 0.164335 -0.559196 0.145114 0.139194 0.152412 0.307050 0.347603 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 33 34 35 36 37 38 39 40 41 42 O O O O O V V V V V -0.371586 -0.361232 -0.355192 -0.329411 -0.315352 0.034956 0.047503 0.047898 0.050980 0.058484 1.139039 1.373813 1.333896 1.186002 1.195071 0.195861 0.531612 0.540608 0.291895 0.932835 3.909850453260D+02 2.1182 -4.7109 0.4217 5.1824 -38.1161 -73.1948 -68.3103 -22.8835 2.2601 0.0439 21.7577 -13.3211 -8.4366 -22.8835 2.2601 0.0439 -508.1590 -282.0841 15.9217 -284.2818 -188.9050 17.8716 -248.7673 -87.5985 5.3024 4.7999 -4701.2530 -1943.7015 -309.0037 -1583.6127 194.8462 -1246.1914 54.3084 142.1983 92.2577 -1522.1052 -1098.3180 -379.0272 61.3253 56.4744 -395.5724 0 -392.8321815 8.878E-9 1.345E-5 16.1762852,-9.9039043,-6.272381,-17.013328,1.6803023,0.0326602 C01 [X(C8H14B1N1)] 0.8333701 -1.8534206 0.1659236 0.000015305 -0.000000249 -0.000000787 0.000030801 -0.000003544 0.000001310 0.000000389 -0.000020629 -0.000002382 0.000017379 0.000025233 0.000000664 -0.000017550 -0.000041780 0.000004485 0.000003416 -0.000015881 -0.000000145 -0.000011929 0.000036309 -0.000001267 0.000007789 0.000014407 0.000002155 -0.000032211 -0.000001107 0.000003611 -0.000009019 0.000015272 0.000005527 -0.000017036 0.000004378 0.000002508 0.000010577 0.000023175 -0.000000847 0.000002821 0.000001489 -0.000002865 0.000019750 -0.000046743 -0.000000200 0.000000728 -0.000001561 -0.000003787 -0.000001682 -0.000006669 -0.000000277 0.000000737 -0.000001929 0.000001305 0.000003093 -0.000005211 -0.000000455 -0.000009122 0.000008566 -0.000010036 -0.000000260 -0.000003621 -0.000003360 0.000006528 -0.000003795 -0.000002355 0.000002529 0.000000888 -0.000005680 -0.000012103 0.000019064 -0.000003945 -0.000010930 0.000003937 0.000016823 120.9033 AuxInfo=1/0/N:15,19,2,4,3,7,5,9,11,12;14/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4;/rA:24nHC3C3C3C3HC3HC3HB4NHH0CHHHCHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s9;s11;;s11;s15;s15;s15;s11;s19;s19;s19;s12;s12;/rC:.3251,.4412,.258;1.4031,.3302,.2076;2.2098,1.4524,.0548;1.9725,-.9364,.3082;3.6034,1.352,-.0156;1.7463,2.4327,-.0024;3.3532,-1.074,.2426;1.3458,-1.8117,.4365;4.1347,.0618,.0707;3.8151,-2.0536,.3186;4.5888,2.6164,-.1973;5.5821,-.0006,.0106;5.7776,2.2867,.4238;5.7855,1.3698,.2487;5.0111,2.8909,-1.7344;5.7734,3.6732,-1.8266;5.3822,2.0024,-2.261;4.13,3.2335,-2.2916;4.1911,3.9211,.6618;4.9539,4.7058,.609;3.2681,4.3566,.2561;4.0025,3.7048,1.7192;5.9843,-.6512,.6767;5.9241,-.2324,-.9168; Gaussian 16 GINC-IRENE3549 ZOUBRITL H_Me-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 0 0 0 0 0 120.9033 AuxInfo=1/0/N:15,19,2,4,3,7,5,9,11,12;14/E:(1,2);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.4;/rA:24nHC3C3C3C3HC3HC3HB4NHH0CHHHCHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;s5;s9;s11;;s11;s15;s15;s15;s11;s19;s19;s19;s12;s12;/rC:.3251,.4412,.258;1.4031,.3302,.2076;2.2098,1.4524,.0548;1.9725,-.9364,.3082;3.6034,1.352,-.0156;1.7464,2.4327,-.0024;3.3532,-1.074,.2426;1.3458,-1.8117,.4365;4.1347,.0618,.0707;3.8151,-2.0536,.3186;4.5888,2.6164,-.1973;5.5821,-.0006,.0106;5.7776,2.2867,.4238;5.7855,1.3698,.2487;5.0111,2.8909,-1.7344;5.7734,3.6732,-1.8266;5.3822,2.0024,-2.261;4.13,3.2335,-2.2916;4.1911,3.9211,.6618;4.9539,4.7058,.609;3.2681,4.3566,.2561;4.0025,3.7048,1.7192;5.9843,-.6512,.6767;5.9241,-.2324,-.9168; H_Me-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 R20 R21 R22 R23 R24 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 13 15 15 15 19 19 19 2 3 4 5 6 7 8 9 11 9 10 12 13 15 19 23 24 14 16 17 18 20 21 22 1.0849 1.3904 1.3924 1.3989 1.0859 1.3891 1.0841 1.398 1.6133 1.3893 1.0857 1.4501 1.3813 1.6175 1.612 1.0142 1.0153 0.9335 1.0961 1.0975 1.0973 1.0956 1.0983 1.0956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 13 13 15 9 9 23 11 11 11 11 16 16 17 11 11 11 20 20 21 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 13 15 15 15 15 15 15 19 19 19 19 19 19 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 12 12 13 15 19 15 19 19 23 24 24 14 16 17 18 17 18 18 20 21 22 21 22 22 119.9378 119.7387 120.3211 121.7106 119.1262 119.1609 119.5463 120.4433 120.0105 116.2089 123.9121 119.8773 118.9452 120.5936 120.4603 123.2539 114.6144 122.1021 106.7374 113.5488 115.063 104.0709 99.5457 115.6916 113.3422 112.5749 108.6558 99.0546 112.4978 114.0082 109.0191 107.5948 107.0312 106.2898 112.4744 109.3548 113.3944 106.451 107.9279 106.8628 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 15 19 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 15 15 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 12 7 12 13 15 19 13 15 19 5 12 5 12 23 24 23 24 14 14 14 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 22 -179.9416 0.6083 0.6194 -178.8306 179.9708 -0.0005 -0.5891 179.4396 0.2567 179.7817 179.7065 -0.7685 -0.3151 -179.9639 179.6563 0.0075 -1.2101 -179.2679 179.2445 1.1867 150.4221 -95.4983 41.0438 -30.0694 84.0102 -139.4477 1.258 179.1735 -179.0927 -1.1772 137.784 -98.3868 -40.2987 83.5305 33.4772 -86.8864 153.4201 -173.0225 -50.1589 68.4168 -57.358 65.5056 -175.9186 50.7193 173.5829 -67.8414 172.6003 -69.3559 49.7853 58.9581 177.0019 -63.8569 -51.8036 66.2402 -174.6187 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.07018 0.00172 0.00198 0.00269 0.00590 0.01496 0.01644 0.01763 0.01910 0.02170 0.02292 0.02443 0.02541 0.02784 0.02992 0.03471 0.03625 0.03986 0.04028 0.04150 0.04365 0.04919 0.07047 0.08021 0.08490 0.10471 0.10640 0.10961 0.11177 0.11554 0.11730 0.11828 0.12235 0.12542 0.13327 0.13863 0.15201 0.16669 0.18847 0.19457 0.19725 0.20439 0.21860 0.23676 0.25506 0.28322 0.32806 0.32867 0.33059 0.33241 0.33369 0.33678 0.33818 0.35619 0.35821 0.35867 0.36211 0.37005 0.41886 0.45502 0.45817 0.46257 0.47676 0.50916 0.56072 0.92870 R18 A28 R13 A23 A11 1 0.81012 0.26551 -0.25267 0.16430 0.12744 D42 A17 A12 A19 D24 Angle between quadratic step and forces= 90.18 degrees. 1 2 0.00022364 0.00000003 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A33 A34 A35 A36 A37 A38 A39 A40 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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.05009 2.62755 2.63119 2.64360 2.05211 2.62507 2.04863 2.64187 3.04865 2.62547 2.05165 2.74020 2.61018 3.05664 3.04620 1.91654 1.91860 1.76403 2.07129 2.07395 2.07367 2.07046 2.07554 2.07035 2.09331 2.08983 2.10000 2.12425 2.07914 2.07975 2.08648 2.10213 2.09458 2.02823 2.16267 2.09225 2.07598 2.10476 2.10243 2.15119 2.00040 2.13108 1.86292 1.98180 2.00823 1.81638 1.73740 2.01920 1.97819 1.96480 1.89640 1.72883 1.96346 1.98982 1.90274 1.87788 1.86805 1.85511 1.96305 1.90860 1.97910 1.85792 1.88370 1.86511 -3.14057 0.01062 0.01081 -3.12118 3.14108 -0.00001 -0.01028 3.13181 0.00448 3.13778 3.13647 -0.01341 -0.00550 -3.14096 3.13559 0.00013 -0.02112 -3.12881 3.12841 0.02071 2.62536 -1.66676 0.71635 -0.52481 1.46625 -2.43382 0.02196 3.12717 -3.12576 -0.02055 2.40478 -1.71717 -0.70335 1.45788 0.58429 -1.51645 2.67769 -3.01981 -0.87544 1.19410 -1.00109 1.14329 -3.07036 0.88522 3.02959 -1.18406 3.01244 -1.21049 0.86892 1.02901 3.08927 -1.11451 -0.90414 1.15611 -3.04767 -0.00002 -0.00004 -0.00004 -0.00004 -0.00002 -0.00004 -0.00002 -0.00010 -0.00003 -0.00005 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00005 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00007 -0.00009 -0.00001 0.00000 0.00001 0.00001 -0.00007 0.00006 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00004 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 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 0.00000 -0.00004 -0.00009 -0.00010 -0.00006 -0.00004 -0.00009 -0.00004 -0.00008 -0.00011 -0.00008 -0.00004 -0.00007 0.00069 -0.00008 -0.00007 -0.00005 -0.00005 -0.00074 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00000 0.00006 -0.00010 0.00004 0.00006 -0.00004 -0.00002 -0.00010 0.00011 -0.00001 -0.00004 0.00014 0.00009 -0.00019 -0.00020 0.00009 -0.00008 -0.00007 0.00003 -0.00006 -0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00001 0.00002 -0.00006 -0.00004 0.00004 0.00002 0.00003 0.00000 0.00005 0.00001 0.00006 -0.00003 -0.00001 -0.00004 -0.00002 0.00005 0.00011 0.00000 0.00006 0.00001 0.00000 -0.00001 -0.00002 -0.00007 -0.00004 -0.00013 -0.00009 -0.00017 -0.00035 0.00005 -0.00011 -0.00029 0.00012 0.00005 0.00001 0.00006 0.00002 0.00040 0.00033 0.00044 0.00037 0.00014 0.00008 0.00013 0.00015 0.00017 0.00016 0.00006 0.00008 0.00007 -0.00026 -0.00023 -0.00025 -0.00022 -0.00020 -0.00023 -0.00010 -0.00008 -0.00010 0.00021 0.00023 0.00021 -0.00004 -0.00009 -0.00010 -0.00006 -0.00004 -0.00009 -0.00004 -0.00008 -0.00011 -0.00008 -0.00004 -0.00007 0.00069 -0.00008 -0.00007 -0.00005 -0.00005 -0.00074 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00001 0.00000 0.00006 -0.00010 0.00004 0.00006 -0.00004 -0.00002 -0.00010 0.00011 -0.00001 -0.00004 0.00014 0.00009 -0.00019 -0.00020 0.00009 -0.00008 -0.00007 0.00003 -0.00006 -0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00001 0.00002 -0.00006 -0.00004 0.00004 0.00002 0.00003 0.00000 0.00005 0.00001 0.00006 -0.00003 -0.00001 -0.00004 -0.00002 0.00005 0.00011 0.00000 0.00006 0.00001 0.00000 -0.00001 -0.00002 -0.00007 -0.00004 -0.00013 -0.00009 -0.00017 -0.00035 0.00005 -0.00011 -0.00029 0.00012 0.00005 0.00001 0.00006 0.00002 0.00040 0.00033 0.00044 0.00037 0.00014 0.00008 0.00013 0.00015 0.00017 0.00016 0.00006 0.00008 0.00007 -0.00026 -0.00023 -0.00025 -0.00022 -0.00020 -0.00023 -0.00010 -0.00008 -0.00010 0.00021 0.00023 0.00021 2.05005 2.62746 2.63109 2.64354 2.05207 2.62498 2.04859 2.64179 3.04854 2.62539 2.05161 2.74013 2.61088 3.05656 3.04613 1.91649 1.91855 1.76330 2.07127 2.07394 2.07366 2.07044 2.07551 2.07033 2.09331 2.08985 2.09998 2.12424 2.07912 2.07979 2.08648 2.10212 2.09458 2.02829 2.16257 2.09229 2.07605 2.10471 2.10241 2.15109 2.00051 2.13107 1.86288 1.98194 2.00832 1.81619 1.73719 2.01929 1.97812 1.96473 1.89644 1.72876 1.96345 1.98981 1.90270 1.87790 1.86807 1.85512 1.96306 1.90855 1.97907 1.85796 1.88371 1.86513 -3.14057 0.01067 0.01082 -3.12113 3.14105 -0.00002 -0.01032 3.13179 0.00453 3.13789 3.13647 -0.01335 -0.00549 -3.14096 3.13559 0.00011 -0.02119 -3.12885 3.12828 0.02062 2.62519 -1.66711 0.71640 -0.52492 1.46597 -2.43371 0.02200 3.12717 -3.12570 -0.02053 2.40518 -1.71685 -0.70291 1.45825 0.58442 -1.51637 2.67782 -3.01966 -0.87526 1.19425 -1.00102 1.14337 -3.07029 0.88496 3.02936 -1.18431 3.01222 -1.21069 0.86869 1.02892 3.08919 -1.11462 -0.90393 1.15634 -3.04746 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000020 0.000879 0.000224 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 5.924211e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 12 12 13 15 15 15 19 19 19 2 3 4 5 6 7 8 9 11 9 10 12 13 15 19 23 24 14 16 17 18 20 21 22 1.0849 1.3904 1.3924 1.3989 1.0859 1.3891 1.0841 1.398 1.6133 1.3893 1.0857 1.4501 1.3813 1.6175 1.612 1.0142 1.0153 0.9335 1.0961 1.0975 1.0973 1.0956 1.0983 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 5 5 5 13 13 15 9 9 23 11 11 11 11 16 16 17 11 11 11 20 20 21 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 12 12 12 13 15 15 15 15 15 15 19 19 19 19 19 19 3 4 4 5 6 6 7 8 8 9 11 11 9 10 10 7 12 12 13 15 19 15 19 19 23 24 24 14 16 17 18 17 18 18 20 21 22 21 22 22 119.9378 119.7387 120.3211 121.7106 119.1262 119.1609 119.5463 120.4433 120.0105 116.2089 123.9121 119.8773 118.9452 120.5936 120.4603 123.2539 114.6144 122.1021 106.7374 113.5488 115.063 104.0709 99.5457 115.6916 113.3422 112.5749 108.6558 99.0546 112.4978 114.0082 109.0191 107.5948 107.0312 106.2898 112.4744 109.3548 113.3944 106.451 107.9279 106.8628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 11 11 3 3 3 9 9 9 4 4 10 10 5 5 7 7 5 15 19 5 5 5 13 13 13 19 19 19 5 5 5 13 13 13 15 15 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 5 6 5 6 7 8 7 8 9 11 9 11 9 10 9 10 7 12 7 12 13 15 19 13 15 19 5 12 5 12 23 24 23 24 14 14 14 16 17 18 16 17 18 16 17 18 20 21 22 20 21 22 20 21 -179.9416 0.6083 0.6194 -178.8306 179.9708 -0.0005 -0.5891 179.4396 0.2567 179.7817 179.7065 -0.7685 -0.3151 -179.9639 179.6563 0.0075 -1.2101 -179.2679 179.2445 1.1867 150.4221 -95.4983 41.0438 -30.0694 84.0102 -139.4477 1.258 179.1735 -179.0927 -1.1772 137.784 -98.3868 -40.2987 83.5305 33.4772 -86.8864 153.4201 -173.0225 -50.1589 68.4168 -57.358 65.5056 -175.9186 50.7193 173.5829 -67.8414 172.6003 -69.3559 49.7853 58.9581 177.0019 -63.8569 -51.8036 66.2402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.084863 0.000000 2.148454 1.390440 0.000000 2.148066 1.392365 2.413870 0.000000 3.413437 2.436222 1.398932 2.828745 0.000000 2.460448 2.140661 1.085929 3.390983 2.148651 0.000000 3.386066 2.403317 2.779378 1.389126 2.452522 3.865114 0.000000 2.479809 2.154893 3.397980 1.084091 3.912828 4.285826 2.147402 0.000000 3.833001 2.748151 2.374647 2.393331 1.398019 3.366137 1.389338 3.379567 0.000000 4.290435 3.393026 3.864967 2.154884 3.428504 4.950731 1.085687 2.483901 2.153671 0.000000 4.808077 3.941969 2.660445 4.441087 1.613275 2.855025 3.916534 5.525092 2.608472 4.761659 0.000000 5.281368 4.196745 3.672263 3.740873 2.397042 4.542543 2.484787 4.626855 1.450054 2.726145 2.806921 0.000000 5.758730 4.796956 3.682562 4.988082 2.407065 4.056368 4.147872 6.036367 2.788223 4.764495 1.381250 2.332537 0.000000 5.538799 4.504208 3.581871 4.456634 2.198144 4.184220 3.447953 5.465171 2.113739 3.950562 1.784679 1.405745 0.933487 0.000000 5.650622 4.831827 3.621890 5.296650 2.702611 3.724033 4.730535 6.345241 3.468508 5.485737 1.617504 3.425240 2.368655 2.616520 0.000000 6.668921 5.866218 4.601143 6.344500 3.657332 4.591635 5.716152 7.403280 4.396253 6.421222 2.274755 4.112018 2.643247 3.100402 1.096079 0.000000 5.861485 4.972294 3.966060 5.183073 2.937510 4.301831 4.455269 6.173860 3.280127 5.055813 2.294632 3.035234 2.728671 2.619480 1.097489 1.770064 0.000000 5.364211 4.702264 3.516453 5.366785 2.999555 3.400526 5.057672 6.375601 3.954751 5.904666 2.230994 4.227092 3.314302 3.559087 1.097341 1.763552 1.756203 0.000000 5.217128 4.568752 3.223123 5.351888 2.721105 2.938261 5.082183 6.404003 3.904720 5.996304 1.611980 4.211734 2.290153 3.036723 2.734143 2.959269 3.693648 3.033079 0.000000 6.303604 5.649330 4.292079 6.388606 3.669062 3.978575 6.008568 7.451584 4.746387 6.860819 2.269185 4.785766 2.562253 3.456955 2.964559 2.769492 3.965974 3.355625 1.095640 0.000000 4.898104 4.437611 3.097620 5.449562 3.035456 2.466566 5.431315 6.463437 4.385342 6.433815 2.231220 4.939727 3.257388 3.906235 3.024695 3.328879 4.043264 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Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2662658496. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.38D-14 1.33D-09 XBig12= 6.97D+01 3.38D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.38D-14 1.33D-09 XBig12= 6.04D+00 3.09D-01. 72 vectors produced by pass 2 Test12= 1.38D-14 1.33D-09 XBig12= 1.10D-01 4.23D-02. 72 vectors produced by pass 3 Test12= 1.38D-14 1.33D-09 XBig12= 8.98D-04 4.48D-03. 72 vectors produced by pass 4 Test12= 1.38D-14 1.33D-09 XBig12= 6.20D-06 3.07D-04. 72 vectors produced by pass 5 Test12= 1.38D-14 1.33D-09 XBig12= 4.25D-08 2.39D-05. 67 vectors produced by pass 6 Test12= 1.38D-14 1.33D-09 XBig12= 2.64D-10 1.72D-06. 23 vectors produced by pass 7 Test12= 1.38D-14 1.33D-09 XBig12= 1.36D-12 1.30D-07. 3 vectors produced by pass 8 Test12= 1.38D-14 1.33D-09 XBig12= 7.07D-15 7.06D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 525 with 75 vectors. Isotropic polarizability for W= 0.000000 137.60 Bohr**3. 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0.00852 0.00885 0.00626 0.27066 0.49370 0.09674 -0.01497 0.00599 0.00974 0.00812 0.26844 0.48713 0.06678 -0.01054 0.00985 0.00584 0.00816 1.10427 0.88496 0.20930 0.22099 0.21406 0.72652 0.49486 0.52107 0.50544 0.50705 0.35498 0.36419 0.34903 0.09094 0.00852 -0.01626 -0.01397 0.01172 0.00371 0.00333 0.00351 0.01096 0.27016 0.48678 0.07589 -0.00156 0.00874 0.00951 0.00537 0.26842 0.48912 0.08167 -0.00243 0.01034 0.00722 0.00647 0.27037 0.48523 0.07478 -0.00630 0.00537 0.00620 0.01195 0.26920 0.39341 -0.00188 -0.00649 0.01038 0.01466 0.01367 0.26801 0.39342 -0.03525 -0.01245 0.00970 0.01052 0.01845 Mulliken charges: 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 H C C C C H C H C H B N H H C H H H C H H H H H 0.221071 -0.344256 -0.024038 -0.401627 0.861924 0.200485 -0.343286 0.214548 -0.658937 0.211135 -0.244088 -0.323955 0.045507 0.191701 -0.559564 0.126854 0.130013 0.164335 -0.559196 0.145114 0.139194 0.152412 0.307050 0.347603 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 12 15 19 C C C C C C B N C C -0.123184 0.176447 -0.187079 0.861924 -0.132151 -0.658937 -0.198581 0.522399 -0.138361 -0.122476 -0.00000 148.471 6.662 165.612 -6.775 -6.520 98.726 143.426 -1.852 152.404 -2.787 -4.984 97.545 -845.9365 -8.0131 -0.0007 -0.0006 -0.0005 10.2654 12.1755 66.5342 101.2595 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -845.9364 66.3922 101.2477 186.7723 203.6280 210.8574 230.8421 258.0524 315.5801 391.9069 440.2518 452.6329 471.5976 516.6150 551.3562 575.0592 689.8432 719.7765 756.9054 769.0295 802.6230 827.7636 847.7487 884.6635 894.7032 965.1448 978.7298 992.3184 1018.5652 1034.3054 1068.3692 1083.7687 1131.9171 1151.9171 1184.6316 1202.1249 1213.1841 1250.4253 1307.0352 1323.6025 1329.0557 1333.8017 1377.5755 1466.9058 1473.0234 1479.5570 1481.9481 1489.3836 1517.7703 1619.9055 1647.1886 1678.6687 1760.6630 2106.8935 3007.5244 3011.6204 3072.0116 3075.3353 3083.4894 3092.5465 3174.4608 3180.4068 3192.9814 3209.5119 3536.2233 3616.7605 1.1588 2.6143 3.2109 1.3880 1.5910 1.1956 2.2243 2.3574 2.9943 1.2888 2.4933 2.8185 2.6127 3.1367 3.2358 5.0063 3.3891 1.2505 3.1340 1.2230 2.2219 1.5731 2.9889 1.2888 1.3447 1.4223 1.4086 1.5955 1.3198 2.7114 2.1499 3.1384 1.8985 1.3471 1.1590 1.4529 1.7202 2.7648 1.6413 1.5291 1.8293 1.5514 1.0915 1.0521 1.0535 1.0883 1.1553 1.8306 2.5628 1.5166 2.9439 4.2425 1.0415 1.0398 1.0368 1.0377 1.0988 1.0968 1.1001 1.1010 1.0865 1.0900 1.0933 1.0983 1.0498 1.0948 0.4886 0.0068 0.0194 0.0285 0.0389 0.0313 0.0698 0.0925 0.1757 0.1166 0.2847 0.3402 0.3424 0.4932 0.5796 0.9754 0.9503 0.3817 1.0579 0.4262 0.8433 0.6351 1.2656 0.5943 0.6342 0.7806 0.7950 0.9257 0.8068 1.7090 1.4458 2.1719 1.4331 1.0532 0.9583 1.2370 1.4917 2.5470 1.6520 1.5783 1.9038 1.6261 1.2204 1.3338 1.3468 1.4037 1.4949 2.3925 3.4784 2.3448 4.7062 7.0437 1.9022 2.7194 5.5252 5.5454 6.1097 6.1115 6.1627 6.2041 6.4510 6.4958 6.5672 6.6656 7.7343 8.4381 2481.2212 1.0704 0.6569 1.7224 4.1852 1.1510 4.0693 4.0944 2.2306 10.9050 13.2757 15.3996 4.4549 36.3928 4.0281 0.7405 0.4341 4.2702 0.2178 76.6539 1.6120 2.4131 3.6980 0.6871 1.5968 10.7105 7.4809 167.1672 0.3788 68.0818 6.9886 41.2288 5.0605 4.5089 2.5440 23.7322 16.0426 23.5237 15.3720 37.2119 47.2227 10.4742 22.8580 0.1031 2.5959 8.0694 10.5968 4.6843 25.0766 53.7692 9.9190 10.2437 199.4598 1246.2090 51.4433 27.2521 58.1049 41.8311 66.7057 68.3840 9.9710 3.3211 31.0074 22.8153 23.1398 37.5380 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 0.00 0.03 -0.01 -0.00 0.00 0.01 -0.01 -0.07 0.01 -0.04 -0.00 -0.07 -0.01 0.18 0.22 0.16 -0.02 0.91 0.15 0.01 -0.00 0.01 0.00 0.01 -0.00 -0.01 -0.01 0.02 -0.00 -0.01 0.03 0.02 -0.01 0.01 -0.00 0.01 -0.00 0.02 -0.04 -0.02 -0.00 -0.01 -0.00 -0.06 -0.15 -0.06 -0.03 -0.04 -0.01 -0.01 -0.03 0.18 -0.01 -0.02 0.11 -0.03 -0.00 0.11 0.01 -0.02 0.01 -0.04 0.01 0.02 -0.04 -0.00 0.19 0.01 -0.00 -0.08 0.02 -0.03 0.00 -0.02 0.01 -0.07 0.02 -0.00 -0.15 -0.01 -0.00 0.05 -0.02 0.04 -0.11 -0.11 -0.02 0.24 -0.04 -0.01 0.11 0.20 -0.10 0.09 0.26 -0.15 0.16 0.23 -0.14 0.16 0.30 -0.08 -0.04 -0.10 0.07 -0.11 -0.07 0.04 -0.05 -0.03 0.07 -0.29 -0.28 0.16 -0.12 0.00 -0.08 -0.24 -0.03 0.23 -0.16 -0.00 0.02 0.04 -0.01 0.01 0.02 -0.01 -0.02 -0.15 -0.00 0.02 0.20 -0.01 -0.02 -0.15 -0.01 -0.02 -0.24 -0.01 0.01 0.15 -0.00 0.04 0.36 -0.01 -0.02 -0.05 -0.01 0.01 0.26 0.00 -0.01 -0.05 -0.02 -0.03 -0.09 -0.04 -0.07 0.01 -0.01 -0.07 -0.04 0.15 0.17 0.03 0.15 0.19 0.21 0.21 0.24 -0.04 0.21 0.24 -0.03 -0.09 -0.11 0.06 -0.09 -0.10 0.24 -0.05 -0.06 0.02 -0.20 -0.24 0.02 0.00 -0.07 -0.15 -0.05 0.03 -0.12 -0.02 -0.08 -0.12 -0.02 -0.05 -0.06 -0.04 -0.03 -0.04 0.01 -0.03 0.02 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