Gaussian 16 GINC-IRENE3273 ZOUBRITL MePBF2 H+ ES64L-G16RevC.01 1-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=(maxstep=6) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 124.8640064 1 1 AuxInfo=1/0/N:1,4,5,8,11,12,13,9,10/E:(6,7)/CRV:2.3,3.3,4.3/rA:15nCHHC3C3HHC3NNBFFHH/rB:s1;s1;;;s4;s5;s1s4s5;s4;s5s9;s10;s11;s11;s9;s1;/rC:1.0867,6.0904,-.9457;1.9581,6.2147,-.3078;.2885,6.7127,-.5359;.5063,6.9101,-3.3377;2.6594,6.7917,-2.8844;-.5736,6.8943,-3.3429;3.6403,6.6482,-2.4617;1.4164,6.5837,-2.3253;1.1817,7.2841,-4.4154;2.5103,7.2219,-4.1631;3.5263,7.5699,-5.1541;4.7816,7.4819,-4.8194;3.1126,7.9545,-6.3349;.8369,7.5862,-5.3172;.75,5.0748,-.9568; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MePBF2_H+_WB97XD_TZ.log nprocshared=64 mem=30GB chk=MePBF2_H+_WB97XD_TZ.chk # opt=(maxstep=6) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm 1/6=300,8=6,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=6,18=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=6,18=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 MePBF2 H+ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 4 4 4 5 5 5 9 9 10 11 11 2 3 8 15 6 8 9 7 8 10 10 14 11 12 13 1.0872 1.092 1.5018 1.07 1.08 1.3998 1.3257 1.0777 1.3787 1.3574 1.3538 1.0117 1.4613 1.3021 1.3089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 2 3 3 8 6 6 8 7 7 8 1 1 4 4 4 10 5 5 9 10 10 12 1 1 1 1 1 1 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 3 8 15 8 15 15 8 9 9 8 10 10 4 5 5 10 14 14 9 11 11 12 13 13 107.492 108.9968 111.5198 108.5431 108.3509 111.7998 130.5552 120.633 108.8117 129.9015 120.7739 109.3171 126.74 128.314 104.9363 109.6058 129.4434 120.95 107.3289 129.6446 123.026 118.67 117.5138 123.8162 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 2 2 3 3 15 15 6 6 9 9 6 6 8 8 7 7 10 10 7 7 8 8 4 4 14 14 5 5 9 9 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 4 5 4 5 4 5 1 5 1 5 10 14 10 14 1 4 1 4 9 11 9 11 5 11 5 11 12 13 12 13 -162.8791 18.4339 -46.086 135.227 73.3739 -105.3131 1.0366 179.9704 -178.9535 -0.0197 179.9541 0.2722 -0.0547 -179.7365 0.0072 -178.9038 178.9978 0.0867 178.9777 -0.779 -0.121 -179.8777 0.1085 179.8851 179.822 -0.4014 -0.423 179.5765 179.854 -0.1465 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 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00812 0.01417 0.01473 0.01908 0.02162 0.02347 0.04057 0.04433 0.05923 0.06603 0.08738 0.15051 0.15769 0.16000 0.16028 0.16179 0.16395 0.23260 0.24325 0.24964 0.24991 0.25079 0.25464 0.31223 0.34795 0.35430 0.36001 0.36283 0.36787 0.36873 0.42667 0.45304 0.45697 0.50510 0.52879 0.58905 0.64758 0.66612 -1.04552967e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.05859 2.06113 2.82182 2.06278 2.04050 2.64974 2.50343 2.03919 2.60452 2.56805 2.55557 1.91265 2.76356 2.46014 2.47206 1.89118 1.92996 1.88908 1.93325 1.88822 1.93077 2.27696 2.10539 1.90083 2.27368 2.09621 1.91329 2.22089 2.23638 1.82589 1.91569 2.25736 2.11012 1.86907 2.26890 2.14521 2.07010 2.04937 2.16371 -2.98764 0.16120 -0.89076 2.25807 1.20292 -1.93143 0.01045 -3.13702 -3.13324 0.00247 3.13827 0.00310 -0.00147 -3.13663 -0.01042 3.13713 3.13305 -0.00259 -3.13815 0.00293 0.00178 -3.14032 -0.00017 -3.14130 3.13563 -0.00550 -0.00862 3.13526 3.13239 -0.00692 -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 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 -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 -0.00000 0.00000 -0.00006 -0.00002 -0.00002 0.00001 -0.00005 -0.00002 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00013 -0.00001 0.00013 0.00002 0.00004 -0.00002 0.00000 -0.00004 -0.00003 -0.00001 0.00001 0.00001 -0.00000 -0.00012 -0.00013 0.00003 0.00002 0.00005 0.00005 -0.00001 -0.00002 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 -0.00006 0.00001 0.00001 -0.00003 0.00005 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00007 0.00003 -0.00003 -0.00006 0.00003 -0.00000 -0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00005 -0.00005 0.00003 -0.00004 -0.00007 0.00004 0.00001 0.00003 0.00006 -0.00004 -0.00001 0.00005 0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00005 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00003 -0.00004 0.00018 -0.00006 0.00016 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00003 -0.00005 0.00000 0.00007 0.00002 -0.00013 -0.00018 -0.00001 0.00002 0.00005 0.00007 2.05858 2.06112 2.82182 2.06278 2.04050 2.64974 2.50343 2.03919 2.60452 2.56805 2.55557 1.91265 2.76356 2.46014 2.47206 1.89115 1.92996 1.88909 1.93322 1.88824 1.93079 2.27696 2.10540 1.90083 2.27368 2.09620 1.91330 2.22090 2.23639 1.82588 1.91569 2.25736 2.11011 1.86907 2.26891 2.14521 2.07010 2.04937 2.16371 -2.98762 0.16121 -0.89081 2.25802 1.20291 -1.93145 0.01046 -3.13702 -3.13322 0.00250 3.13823 0.00328 -0.00153 -3.13647 -0.01044 3.13710 3.13307 -0.00257 -3.13817 0.00296 0.00174 -3.14032 -0.00011 -3.14127 3.13549 -0.00567 -0.00863 3.13527 3.13244 -0.00685 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000103 0.000025 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.219510e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 4 4 4 5 5 5 9 9 10 11 11 2 3 8 15 6 8 9 7 8 10 10 14 11 12 13 1.0894 1.0907 1.4932 1.0916 1.0798 1.4022 1.3248 1.0791 1.3783 1.359 1.3524 1.0121 1.4624 1.3018 1.3082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 8 6 6 8 7 7 8 1 1 4 4 4 10 5 5 9 10 10 12 1 1 1 1 1 1 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 3 8 15 8 15 15 8 9 9 8 10 10 4 5 5 10 14 14 9 11 11 12 13 13 108.3567 110.5786 108.2364 110.7669 108.187 110.6248 130.4603 120.6301 108.9095 130.2724 120.1041 109.6235 127.2478 128.1354 104.6158 109.761 129.3372 120.9008 107.0901 129.9985 122.9114 118.6081 117.4202 123.9716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 15 15 6 6 9 9 6 6 8 8 7 7 10 10 7 7 8 8 4 4 14 14 5 5 9 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 4 5 4 5 4 5 1 5 1 5 10 14 10 14 1 4 1 4 9 11 9 11 5 11 5 11 12 13 12 -171.1789 9.2358 -51.037 129.3777 68.9224 -110.6628 0.5989 -179.7382 -179.5214 0.1414 179.8094 0.1777 -0.0842 -179.7159 -0.597 179.7442 179.5107 -0.1481 -179.8028 0.1677 0.1022 -179.9273 -0.0099 -179.983 179.6582 -0.3149 -0.4938 179.6369 179.4726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 1 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 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 7 No pseudopotential on this center. 10 7 No pseudopotential on this center. 11 5 No pseudopotential on this center. 12 9 No pseudopotential on this center. 13 9 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.8640064 AuxInfo=1/0/N:1,4,5,8,11,12,13,9,10/E:(6,7)/CRV:2.3,3.3,4.3/rA:15nCHHC3C3HHC3NNBFFHH/rB:s1;s1;;;s4;s5;s1s4s5;s4;s5s9;s10;s11;s11;s9;s1;/rC:1.0867,6.0904,-.9457;1.9581,6.2147,-.3078;.2885,6.7127,-.5359;.5063,6.9101,-3.3376;2.6594,6.7917,-2.8844;-.5735,6.8943,-3.3429;3.6403,6.6482,-2.4617;1.4164,6.5837,-2.3254;1.1817,7.2841,-4.4154;2.5104,7.2219,-4.1631;3.5264,7.5699,-5.1542;4.7816,7.4819,-4.8194;3.1126,7.9545,-6.3349;.837,7.5862,-5.3172;.75,5.0748,-.9568; 0.000000 1.087151 0.000000 1.091960 1.757245 0.000000 2.594232 3.430963 2.817111 0.000000 2.593012 2.731971 3.338093 2.203433 0.000000 3.024772 4.010432 2.942003 1.080014 3.266911 0.000000 3.021617 2.767099 3.866170 3.264567 1.077669 4.312005 0.000000 1.501832 2.121402 2.119183 1.399804 1.378702 2.256497 2.228982 0.000000 3.670484 4.314957 4.021752 1.325706 2.184009 2.093567 3.204010 2.216697 0.000000 3.695789 4.022832 4.284002 2.189677 1.357371 3.207873 2.121487 2.231902 1.353793 0.000000 5.084489 5.271003 5.704983 3.585460 2.551300 4.532783 2.848152 3.664236 2.474828 1.461344 0.000000 5.531167 5.471034 6.255202 4.560701 2.953675 5.585903 2.748882 4.283835 3.627833 2.378373 1.302066 0.000000 6.051643 6.378547 6.568538 4.106915 3.669259 4.864504 4.121471 4.564256 2.803968 2.369802 1.308893 2.303373 0.000000 4.627068 5.313442 4.891273 2.117800 3.141848 2.523088 4.110045 3.208100 1.011659 2.065171 2.694388 3.977269 2.519895 0.000000 1.070000 1.783314 1.752993 3.015989 3.210777 3.279641 3.618565 2.143347 4.126642 4.241386 5.617085 6.080075 6.542050 5.032686 0.000000 4.0219189 0.9995330 0.8045765 -10.45239 -10.41101 -10.35773 -7.09489 -1.45294 -1.42915 -1.31792 -1.08959 -1.04047 -0.91371 -0.85187 -0.84370 -0.79610 -0.76698 -0.73462 -0.70994 -0.70786 -0.67738 -0.67156 -0.63244 -0.63081 -0.62798 -0.61670 -0.58600 -0.57808 -0.54467 -0.50305 -0.45087 -0.09185 -0.01435 0.00434 0.00695 0.00784 0.01416 0.02693 0.03133 0.04081 0.04697 0.06080 0.06375 0.06882 0.07534 0.08478 0.09073 0.09357 0.09745 0.10417 0.11268 0.12012 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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 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 F 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 F 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 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 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|10 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|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 F 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 F 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|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10420 0.88505 0.22569 0.22232 0.20172 0.72889 0.53419 0.53183 0.49985 0.49233 0.33612 0.33092 0.18654 0.52199 0.04347 0.00991 0.09177 0.01116 0.01044 0.00757 0.00659 0.00774 0.26886 0.48029 0.03284 -0.00392 0.01017 0.00504 0.00807 0.26813 0.47512 0.03008 0.00555 0.00889 0.00777 0.00659 1.10453 0.88455 0.24809 0.16784 0.21372 0.77513 0.54621 0.43054 0.49264 0.47814 0.15056 0.25728 0.09572 0.09106 0.03223 0.01885 -0.01731 0.01976 0.02184 0.01559 0.01230 0.00950 1.10453 0.88453 0.25607 0.17284 0.20072 0.77077 0.55845 0.44059 0.47135 0.47634 0.19616 0.27693 0.07522 -0.02386 0.07458 0.01690 -0.00610 0.02447 0.01678 0.01479 0.01243 0.00941 0.26463 0.47508 -0.01951 -0.05236 0.01711 0.00485 0.00345 0.26533 0.46935 -0.00610 -0.05221 0.01460 0.00530 0.00586 1.10437 0.88480 0.22483 0.18341 0.23010 0.75684 0.51759 0.46576 0.52643 0.42233 0.21080 0.35912 0.29592 -0.48435 -0.20096 0.00073 0.23009 0.01633 0.02634 0.01261 0.00810 0.00955 1.09529 0.89597 0.22588 0.29799 0.27666 0.85806 0.54728 0.67016 0.62513 0.61436 0.20234 0.50477 0.33587 -0.28561 0.07134 -0.00335 0.03673 0.01064 0.01064 0.00437 0.00835 0.00984 1.09533 0.89604 0.22949 0.29334 0.27198 0.85847 0.55654 0.66694 0.62404 0.63167 0.20935 0.52365 0.31297 -0.04809 0.20686 -0.01820 -0.06673 0.00946 0.01030 0.00554 0.00837 0.00802 1.13233 0.85456 0.20498 0.09407 0.18977 0.63050 0.34134 0.22881 0.32647 0.13400 -0.00811 0.07389 0.06821 -0.01267 -0.00115 0.00592 -0.01133 0.08086 0.13336 0.04600 0.04596 0.06107 1.07784 0.91684 0.36448 0.40056 0.41412 1.08034 0.75602 0.80107 0.82366 0.86971 0.41070 0.59988 0.58957 -0.19570 0.00462 0.01760 0.01022 0.00067 0.00142 0.00008 0.00191 0.00119 1.07784 0.91684 0.41345 0.39646 0.36950 1.07965 0.82251 0.79511 0.76218 0.87194 0.58577 0.58761 0.43779 -0.23470 0.01407 0.01811 0.00660 0.00202 0.00136 0.00134 0.00019 0.00022 0.25777 0.37309 -0.10795 -0.00599 0.00688 0.01224 0.02121 0.26761 0.47366 0.02112 0.00504 0.00638 0.01248 0.00437 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H H C C H H C N N B F F H H -0.990271 0.198655 0.197870 -0.048795 -0.023907 0.306747 0.297869 0.199268 -0.012677 -0.285354 0.381156 0.053205 0.074141 0.442746 0.209346 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 29 30 31 32 33 34 35 36 37 38 O O O O O V V V V V -0.582429 -0.581228 -0.544252 -0.502615 -0.449902 -0.091473 -0.014399 0.004253 0.006776 0.007196 1.571341 1.060331 1.198282 1.667620 1.349033 1.656249 0.289002 0.229053 1.082873 0.316270 4.883467583079D+02 7.0172 33.5856 -17.1263 38.3476 -28.0821 188.0017 24.5363 49.0376 -24.1723 -123.6364 -89.5674 126.5163 -36.9490 49.0376 -24.1723 -123.6364 -267.5446 652.4012 203.3285 239.6068 -200.2980 111.0909 -8.4731 190.0036 -719.4496 -172.9033 -1856.2476 -2592.0068 -3205.7271 -1965.9322 1198.8603 157.6928 -2663.8407 938.5513 1493.7126 -1766.1049 -859.7667 673.6345 828.6116 -802.8289 -76.8580 0 -489.9986154 9.036E-9 3.387E-5 -66.5911474,94.0618051,-27.4706576,36.4582726,-17.9715378,-91.9206323 C01 [X(C4H6B1F2N2)] -1.6218283 -0.2087921 0.4862846 -0.000038499 -0.000006524 -0.000013376 -0.000042232 -0.000041924 -0.000009438 -0.000006157 0.000015878 -0.000008569 0.000002469 0.000055859 -0.000008333 -0.000008767 -0.000040306 0.000000342 0.000000831 0.000089941 -0.000007306 -0.000008004 -0.000071423 0.000004101 -0.000011533 0.000007398 -0.000001228 0.000017866 0.000030605 0.000000976 0.000021991 -0.000002448 0.000010510 0.000030975 -0.000034180 0.000011704 0.000029061 -0.000082475 0.000020582 0.000050862 -0.000000077 0.000021332 0.000032947 0.000071115 0.000007631 -0.000071810 0.000008560 -0.000028928 124.8640064 AuxInfo=1/0/N:1,4,5,8,11,12,13,9,10/E:(6,7)/CRV:2.3,3.3,4.3/rA:15nCHHC3C3HHC3NNBFFHH/rB:s1;s1;;;s4;s5;s1s4s5;s4;s5s9;s10;s11;s11;s9;s1;/rC:1.0858,6.1124,-.9453;1.981,6.0996,-.3247;.351,6.767,-.4748;.505,6.8978,-3.3487;2.6525,6.8041,-2.8787;-.5744,6.875,-3.3613;3.6367,6.6945,-2.4502;1.4098,6.585,-2.3242;1.1849,7.2694,-4.4233;2.5114,7.2216,-4.1643;3.5276,7.5753,-5.1546;4.7817,7.509,-4.8118;3.112,7.9441,-6.3389;.8425,7.5624,-5.3295;.6741,5.1018,-.972; Gaussian 16 GINC-IRENE3273 ZOUBRITL MePBF2 H+ ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.8640064 AuxInfo=1/0/N:1,4,5,8,11,12,13,9,10/E:(6,7)/CRV:2.3,3.3,4.3/rA:15nCHHC3C3HHC3NNBFFHH/rB:s1;s1;;;s4;s5;s1s4s5;s4;s5s9;s10;s11;s11;s9;s1;/rC:1.0858,6.1124,-.9453;1.981,6.0996,-.3247;.351,6.767,-.4748;.505,6.8978,-3.3487;2.6525,6.8041,-2.8787;-.5744,6.875,-3.3613;3.6367,6.6945,-2.4502;1.4098,6.585,-2.3242;1.1849,7.2694,-4.4233;2.5114,7.2216,-4.1643;3.5276,7.5753,-5.1546;4.7817,7.509,-4.8118;3.112,7.9441,-6.3389;.8425,7.5624,-5.3295;.6741,5.1018,-.972; MePBF2 H+ Redundant internal coordinates found in file. (old form). Charge = 1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 4 4 4 5 5 5 9 9 10 11 11 2 3 8 15 6 8 9 7 8 10 10 14 11 12 13 1.0894 1.0907 1.4932 1.0916 1.0798 1.4022 1.3248 1.0791 1.3783 1.359 1.3524 1.0121 1.4624 1.3018 1.3082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 8 6 6 8 7 7 8 1 1 4 4 4 10 5 5 9 10 10 12 1 1 1 1 1 1 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 3 8 15 8 15 15 8 9 9 8 10 10 4 5 5 10 14 14 9 11 11 12 13 13 108.3567 110.5786 108.2364 110.7669 108.187 110.6248 130.4603 120.6301 108.9095 130.2724 120.1041 109.6235 127.2478 128.1354 104.6158 109.761 129.3372 120.9008 107.0901 129.9985 122.9114 118.6081 117.4202 123.9716 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 15 15 6 6 9 9 6 6 8 8 7 7 10 10 7 7 8 8 4 4 14 14 5 5 9 9 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 4 5 4 5 4 5 1 5 1 5 10 14 10 14 1 4 1 4 9 11 9 11 5 11 5 11 12 13 12 13 -171.1789 9.2358 -51.037 129.3777 68.9224 -110.6628 0.5989 -179.7382 -179.5214 0.1414 179.8094 0.1777 -0.0842 -179.7159 -0.597 179.7442 179.5107 -0.1481 -179.8028 0.1677 0.1022 -179.9273 -0.0099 -179.983 179.6582 -0.3149 -0.4938 179.6369 179.4726 -0.3967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00111 0.00671 0.00858 0.01229 0.01404 0.01708 0.02165 0.04784 0.05010 0.05649 0.05772 0.08592 0.10898 0.11636 0.12073 0.12389 0.13044 0.15076 0.15509 0.16467 0.17116 0.17847 0.24513 0.25061 0.32035 0.33409 0.34432 0.34801 0.35331 0.37515 0.37731 0.38883 0.41532 0.43363 0.45231 0.46877 0.49769 0.53682 0.57059 Angle between quadratic step and forces= 60.41 degrees. 1 2 0.00004095 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.05859 2.06113 2.82182 2.06278 2.04050 2.64974 2.50343 2.03919 2.60452 2.56805 2.55557 1.91265 2.76356 2.46014 2.47206 1.89118 1.92996 1.88908 1.93325 1.88822 1.93077 2.27696 2.10539 1.90083 2.27368 2.09621 1.91329 2.22089 2.23638 1.82589 1.91569 2.25736 2.11012 1.86907 2.26890 2.14521 2.07010 2.04937 2.16371 -2.98764 0.16120 -0.89076 2.25807 1.20292 -1.93143 0.01045 -3.13702 -3.13324 0.00247 3.13827 0.00310 -0.00147 -3.13663 -0.01042 3.13713 3.13305 -0.00259 -3.13815 0.00293 0.00178 -3.14032 -0.00017 -3.14130 3.13563 -0.00550 -0.00862 3.13526 3.13239 -0.00692 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00000 0.00001 0.00003 0.00002 0.00003 0.00002 -0.00006 0.00024 -0.00007 0.00023 -0.00008 -0.00007 0.00002 0.00003 0.00002 0.00014 -0.00006 0.00006 0.00008 -0.00003 -0.00019 -0.00030 -0.00003 -0.00001 0.00011 0.00013 2.05858 2.06112 2.82182 2.06278 2.04050 2.64975 2.50343 2.03919 2.60451 2.56805 2.55558 1.91265 2.76356 2.46014 2.47205 1.89113 1.92997 1.88910 1.93322 1.88825 1.93079 2.27695 2.10541 1.90083 2.27369 2.09620 1.91330 2.22088 2.23640 1.82588 1.91569 2.25736 2.11011 1.86907 2.26892 2.14520 2.07009 2.04937 2.16372 -2.98760 0.16124 -0.89081 2.25803 1.20292 -1.93142 0.01048 -3.13701 -3.13321 0.00249 3.13821 0.00334 -0.00154 -3.13640 -0.01050 3.13706 3.13307 -0.00256 -3.13813 0.00307 0.00172 -3.14027 -0.00009 -3.14133 3.13544 -0.00579 -0.00865 3.13525 3.13250 -0.00679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000194 0.000041 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.953199e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 4 4 4 5 5 5 9 9 10 11 11 2 3 8 15 6 8 9 7 8 10 10 14 11 12 13 1.0894 1.0907 1.4932 1.0916 1.0798 1.4022 1.3248 1.0791 1.3783 1.359 1.3524 1.0121 1.4624 1.3018 1.3082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 8 6 6 8 7 7 8 1 1 4 4 4 10 5 5 9 10 10 12 1 1 1 1 1 1 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 3 8 15 8 15 15 8 9 9 8 10 10 4 5 5 10 14 14 9 11 11 12 13 13 108.3567 110.5786 108.2364 110.7669 108.187 110.6248 130.4603 120.6301 108.9095 130.2724 120.1041 109.6235 127.2478 128.1354 104.6158 109.761 129.3372 120.9008 107.0901 129.9985 122.9114 118.6081 117.4202 123.9716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 15 15 6 6 9 9 6 6 8 8 7 7 10 10 7 7 8 8 4 4 14 14 5 5 9 1 1 1 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 4 5 4 5 4 5 1 5 1 5 10 14 10 14 1 4 1 4 9 11 9 11 5 11 5 11 12 13 12 -171.1789 9.2358 -51.037 129.3777 68.9224 -110.6628 0.5989 -179.7382 -179.5214 0.1414 179.8094 0.1777 -0.0842 -179.7159 -0.597 179.7442 179.5107 -0.1481 -179.8028 0.1677 0.1022 -179.9273 -0.0099 -179.983 179.6582 -0.3149 -0.4938 179.6369 179.4726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.089357 0.000000 1.090705 1.767688 0.000000 2.594319 3.458376 2.880957 0.000000 2.582855 2.733247 3.328190 2.200228 0.000000 3.029029 4.043838 3.033136 1.079785 3.263534 0.000000 3.018426 2.759247 3.834482 3.264357 1.079092 4.312362 0.000000 1.493241 2.135414 2.138776 1.402184 1.378251 2.257668 2.233117 0.000000 3.666714 4.335994 4.066688 1.324759 2.180771 2.092496 3.199202 2.219252 0.000000 3.691113 4.035196 4.299492 2.189809 1.358954 3.207321 2.117131 2.237044 1.352350 0.000000 5.081428 5.281889 5.713524 3.585542 2.557384 4.531322 2.846323 3.671069 2.473180 1.462411 0.000000 5.528183 5.474089 6.244318 4.561197 2.961017 5.585210 2.748052 4.290893 3.625697 2.378368 1.301848 0.000000 6.045808 6.391619 6.587571 4.102720 3.671993 4.857860 4.118111 4.567530 2.799752 2.368945 1.308157 2.304195 0.000000 4.624202 5.337113 4.943921 2.116424 3.139639 2.520726 4.105054 3.210794 1.012130 2.063762 2.690816 3.973484 2.513007 0.000000 1.091574 1.767052 1.767592 2.983758 3.232195 3.226723 3.674050 2.137666 4.107358 4.249617 5.635117 6.116486 6.544102 5.007064 0.000000 4.0208959 0.9993848 0.8044594 1 -489.998615439 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=912311886. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.42D-14 2.08D-09 XBig12= 3.56D+01 3.70D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.42D-14 2.08D-09 XBig12= 4.15D+00 3.81D-01. 45 vectors produced by pass 2 Test12= 1.42D-14 2.08D-09 XBig12= 9.30D-02 4.42D-02. 45 vectors produced by pass 3 Test12= 1.42D-14 2.08D-09 XBig12= 5.95D-04 4.55D-03. 45 vectors produced by pass 4 Test12= 1.42D-14 2.08D-09 XBig12= 4.68D-06 3.80D-04. 45 vectors produced by pass 5 Test12= 1.42D-14 2.08D-09 XBig12= 3.03D-08 2.19D-05. 43 vectors produced by pass 6 Test12= 1.42D-14 2.08D-09 XBig12= 1.80D-10 1.36D-06. 12 vectors produced by pass 7 Test12= 1.42D-14 2.08D-09 XBig12= 1.04D-12 1.17D-07. 3 vectors produced by pass 8 Test12= 1.42D-14 2.08D-09 XBig12= 6.08D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 328 with 48 vectors. Isotropic polarizability for W= 0.000000 72.11 Bohr**3. 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6D+2 6D-2 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 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 10 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 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 F 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 F 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 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 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|10 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|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 F 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 F 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|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10420 0.88505 0.22569 0.22232 0.20172 0.72889 0.53419 0.53183 0.49985 0.49233 0.33612 0.33092 0.18654 0.52199 0.04347 0.00991 0.09177 0.01116 0.01044 0.00757 0.00659 0.00774 0.26886 0.48029 0.03284 -0.00392 0.01017 0.00504 0.00807 0.26813 0.47512 0.03008 0.00555 0.00889 0.00777 0.00659 1.10453 0.88455 0.24809 0.16784 0.21372 0.77513 0.54621 0.43054 0.49264 0.47814 0.15056 0.25728 0.09572 0.09106 0.03223 0.01885 -0.01731 0.01976 0.02184 0.01559 0.01230 0.00950 1.10453 0.88453 0.25607 0.17284 0.20072 0.77077 0.55845 0.44059 0.47135 0.47634 0.19616 0.27693 0.07522 -0.02386 0.07458 0.01690 -0.00610 0.02447 0.01678 0.01479 0.01243 0.00941 0.26463 0.47508 -0.01951 -0.05236 0.01711 0.00485 0.00345 0.26533 0.46935 -0.00610 -0.05221 0.01460 0.00530 0.00586 1.10437 0.88480 0.22483 0.18341 0.23010 0.75684 0.51759 0.46576 0.52643 0.42233 0.21080 0.35912 0.29592 -0.48435 -0.20096 0.00073 0.23009 0.01633 0.02634 0.01261 0.00810 0.00955 1.09529 0.89597 0.22588 0.29799 0.27666 0.85806 0.54728 0.67016 0.62513 0.61436 0.20234 0.50477 0.33587 -0.28561 0.07134 -0.00335 0.03673 0.01064 0.01064 0.00437 0.00835 0.00984 1.09533 0.89604 0.22949 0.29334 0.27198 0.85847 0.55654 0.66694 0.62404 0.63167 0.20935 0.52365 0.31297 -0.04809 0.20686 -0.01820 -0.06673 0.00946 0.01030 0.00554 0.00837 0.00802 1.13233 0.85456 0.20498 0.09407 0.18977 0.63050 0.34134 0.22881 0.32647 0.13400 -0.00811 0.07389 0.06821 -0.01267 -0.00115 0.00592 -0.01133 0.08086 0.13336 0.04600 0.04596 0.06107 1.07784 0.91684 0.36448 0.40056 0.41412 1.08034 0.75602 0.80107 0.82366 0.86971 0.41070 0.59988 0.58957 -0.19570 0.00462 0.01760 0.01022 0.00067 0.00142 0.00008 0.00191 0.00119 1.07784 0.91684 0.41345 0.39646 0.36950 1.07965 0.82251 0.79511 0.76218 0.87194 0.58577 0.58761 0.43779 -0.23470 0.01407 0.01811 0.00660 0.00202 0.00136 0.00134 0.00019 0.00022 0.25777 0.37309 -0.10795 -0.00599 0.00688 0.01224 0.02121 0.26761 0.47366 0.02112 0.00504 0.00638 0.01248 0.00437 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C H H C C H H C N N B F F H H -0.990271 0.198655 0.197870 -0.048795 -0.023906 0.306747 0.297869 0.199268 -0.012677 -0.285354 0.381156 0.053204 0.074141 0.442746 0.209346 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 5 8 9 10 11 12 13 C C C C N N B F F -0.384400 0.257953 0.273963 0.199268 0.430069 -0.285354 0.381156 0.053204 0.074141 1.00000 84.044 3.892 49.067 -8.077 -13.185 83.220 84.803 2.059 50.627 -2.718 -10.235 77.502 0.0001 0.0005 0.0010 7.5924 32.2188 39.8428 113.2899 127.8508 132.5411 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 111.8791 127.2392 132.2238 156.1708 307.7459 311.2375 353.9556 484.3974 584.8239 608.3212 611.0483 651.9427 705.7191 720.0856 856.8556 956.4561 1000.8306 1028.6824 1032.4835 1076.3858 1140.4788 1183.9213 1282.2646 1344.7720 1387.7588 1425.4701 1446.7810 1452.1665 1485.7064 1499.6810 1510.0924 1597.6883 1660.2052 3073.9985 3147.6441 3168.8805 3278.9750 3282.8790 3633.3244 3.4629 1.6018 3.0477 4.5789 3.7620 3.8291 8.1085 5.5372 4.3432 4.6445 3.2106 2.7865 5.2294 1.7398 1.4308 1.2964 5.6054 1.5445 3.2222 1.5126 2.3004 1.4969 2.1892 1.8394 4.8215 1.5658 2.5961 3.3150 1.0445 5.4107 1.4514 2.4259 5.4628 1.0371 1.1025 1.1031 1.1022 1.1022 1.0862 0.0255 0.0153 0.0314 0.0658 0.2099 0.2185 0.5985 0.7655 0.8752 1.0126 0.7063 0.6978 1.5345 0.5315 0.6189 0.6988 3.3081 0.9629 2.0238 1.0325 1.7629 1.2362 2.1207 1.9598 5.4710 1.8746 3.2017 4.1188 1.3583 7.1697 1.9501 3.6484 8.8713 5.7741 6.4358 6.5262 6.9824 6.9985 8.4485 0.1689 0.8571 0.4738 2.5357 6.4678 3.8158 12.2822 1.0998 15.9137 35.9448 50.3374 11.4349 8.0252 147.7296 30.1537 1.8119 86.4088 10.8665 25.0435 4.1193 14.8982 89.1946 231.2296 105.2140 175.4616 175.7623 287.5828 298.8561 17.1697 259.6136 174.0187 23.1037 10.9924 4.7862 2.6841 4.3492 18.4805 17.0046 300.4691 0.02 0.10 0.04 -0.07 0.57 0.16 -0.32 -0.12 -0.18 -0.00 -0.14 -0.03 -0.00 0.09 0.01 0.00 -0.23 -0.05 0.00 0.22 0.04 0.01 0.01 0.00 -0.02 -0.13 -0.04 -0.02 0.00 -0.01 -0.01 0.02 0.00 -0.01 -0.20 -0.04 0.02 0.23 0.06 -0.03 -0.14 -0.04 0.43 -0.07 0.15 0.05 0.09 0.04 0.18 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