Gaussian 16 GINC-IRENE3747 ZOUBRITL OCHO_H-H- ES64L-G16RevC.01 12-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=8 freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 130.8767 -1 1 AuxInfo=1/0/N:8,1,16,3,14,6,5,4,17,15/CRV:2.3,3.3,4.3,5.3,6.4,7.2,9.1/rA:18nC3HC3NN2B4HCHHHHHC3OC3O1H/rB:s1;s1;s1;s3;s3;s6;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s16;s16;/rC:2.9512,1.7621,.8883;3.5369,2.4572,1.4711;2.9935,.3885,.8124;1.9591,2.209,.0335;2.0097,-.0022,-.1036;3.9677,-.6313,1.5938;4.6429,-1.2846,.7911;1.5625,3.5757,-.2007;2.4015,4.1645,-.5818;.7618,3.5937,-.9419;1.1954,4.0393,.7191;3.311,-1.4219,2.2806;4.7294,.0074,2.3319;1.4319,1.0945,-.5305;.3666,1.174,-1.4812;-.6629,.37,-1.1133;-.5392,-.2756,-.0734;-1.5015,.4102,-1.8288; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=OCHO_H-H-.log nprocshared=64 mem=60GB chk=OCHO_H-H-.chk # opt=maxstep=8 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=8,18=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=8,18=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=8,18=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 OCHO_H-H- Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 3 4 4 5 6 6 6 8 8 8 14 15 16 16 2 3 4 5 6 8 14 14 7 12 13 9 10 11 15 16 17 18 1.0798 1.3763 1.3838 1.3998 1.6124 1.4422 1.3559 1.311 1.2358 1.2361 1.2381 1.0935 1.0913 1.0935 1.43 1.357 1.2303 1.1031 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 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 2 2 3 1 1 5 1 1 8 3 3 3 3 7 7 12 4 4 4 9 9 10 4 4 5 14 15 15 17 1 1 1 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 15 16 16 16 3 4 4 5 6 6 8 14 14 14 7 12 13 12 13 13 9 10 11 10 11 11 5 15 15 16 17 18 18 130.9694 120.9549 108.0757 107.0436 128.5379 124.4178 127.1258 105.6802 127.1925 106.821 110.4683 110.6594 109.5328 108.243 108.8935 109.0021 110.8471 109.1285 110.9436 108.509 108.8107 108.5384 112.3794 121.3665 126.2539 110.6079 117.632 112.2947 130.0733 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 2 2 4 4 2 2 3 3 1 6 1 1 1 5 5 5 1 1 1 14 14 14 1 1 8 8 3 3 4 5 14 14 15 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 14 14 15 15 16 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 15 15 16 16 17 5 6 5 6 8 14 8 14 14 14 7 12 13 7 12 13 9 10 11 9 10 11 5 15 5 15 4 15 16 16 17 18 18 -179.957 -0.2605 -0.0252 179.6712 -0.3925 -179.9807 179.6676 0.0794 -0.041 -179.7532 -119.6354 120.507 0.3087 60.0128 -59.8448 179.9569 59.7226 179.1699 -61.2872 -120.7751 -1.3278 118.215 -0.1106 -179.99 -179.6984 0.4222 0.0956 179.9678 -127.4601 52.6783 0.0023 179.9996 179.9967 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 21 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00280 0.00506 0.01021 0.01435 0.02172 0.02281 0.02774 0.03517 0.04154 0.05077 0.07113 0.07572 0.07687 0.08366 0.15306 0.15898 0.16003 0.16065 0.16086 0.16123 0.16227 0.17565 0.22157 0.22246 0.22534 0.22631 0.23022 0.23765 0.24203 0.24806 0.26298 0.30539 0.31936 0.34415 0.34566 0.34815 0.35969 0.36838 0.39666 0.42156 0.44197 0.45919 0.51551 0.54576 0.60695 0.61901 0.95952 -2.60531119e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2.03941 2.59341 2.63067 2.65801 3.04471 2.72842 2.54728 2.44346 2.33423 2.33126 2.33850 2.06069 2.06263 2.06585 2.61866 2.53544 2.25881 2.07321 2.28926 2.10371 1.89015 1.87020 2.24875 2.16389 2.22554 1.81735 2.23584 1.84398 1.92272 1.92933 1.90924 1.89175 1.89978 1.91070 1.90155 1.91767 1.94268 1.89031 1.90807 1.90280 2.00278 2.11276 2.16459 2.06823 2.20510 1.89532 2.18266 3.13968 -0.02954 -0.01433 3.09963 -0.08435 -3.13055 3.06810 0.02190 0.00054 -3.11510 -1.94635 2.24649 0.14128 1.16340 -0.92694 -3.03216 0.58711 2.65545 -1.51826 -2.67213 -0.60379 1.50569 -0.02311 -3.08401 -3.06855 0.15374 0.01453 3.07271 -1.37545 1.85458 0.09906 -3.05726 3.12454 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00003 -0.00000 0.00000 0.00000 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 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00002 0.00005 -0.00008 -0.00001 0.00007 0.00001 0.00000 -0.00000 -0.00003 0.00003 -0.00000 0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00006 -0.00003 -0.00006 -0.00015 -0.00057 -0.00003 -0.00046 0.00007 0.00002 0.00011 0.00013 0.00025 0.00015 0.00002 0.00014 0.00004 0.00041 0.00038 0.00038 -0.00025 -0.00028 -0.00028 -0.00006 -0.00004 0.00047 0.00049 0.00003 0.00001 -0.00013 -0.00011 0.00005 0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00002 -0.00006 0.00001 0.00004 0.00002 0.00000 0.00003 -0.00003 0.00010 -0.00003 -0.00007 0.00000 0.00001 -0.00003 0.00005 -0.00003 -0.00000 -0.00003 0.00008 -0.00005 0.00008 -0.00001 0.00000 0.00001 0.00002 0.00020 -0.00005 0.00013 -0.00006 -0.00002 0.00000 0.00004 0.00004 -0.00013 0.00001 -0.00014 -0.00005 0.00022 0.00007 0.00016 0.00001 0.00007 0.00006 -0.00004 0.00002 0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00002 0.00001 0.00014 0.00012 0.00016 0.00017 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00003 0.00000 0.00003 0.00002 -0.00003 -0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00006 -0.00005 -0.00007 0.00000 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00004 -0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00000 -0.00002 0.00006 -0.00003 0.00010 0.00000 -0.00001 0.00000 0.00008 0.00017 -0.00011 -0.00002 -0.00063 -0.00005 -0.00046 0.00012 0.00006 -0.00002 0.00014 0.00011 0.00010 0.00024 0.00021 0.00020 0.00042 0.00045 0.00043 -0.00029 -0.00026 -0.00028 -0.00008 -0.00008 0.00051 0.00051 0.00001 0.00001 0.00001 0.00001 0.00021 0.00020 -0.00001 2.03941 2.59340 2.63065 2.65801 3.04469 2.72843 2.54731 2.44347 2.33426 2.33128 2.33847 2.06068 2.06263 2.06583 2.61865 2.53544 2.25883 2.07322 2.28925 2.10370 1.89017 1.87019 2.24881 2.16384 2.22547 1.81736 2.23586 1.84400 1.92272 1.92934 1.90925 1.89176 1.89974 1.91069 1.90156 1.91768 1.94265 1.89033 1.90807 1.90280 2.00275 2.11282 2.16456 2.06833 2.20510 1.89532 2.18267 3.13976 -0.02937 -0.01444 3.09961 -0.08497 -3.13060 3.06764 0.02201 0.00061 -3.11512 -1.94621 2.24660 0.14137 1.16364 -0.92673 -3.03195 0.58753 2.65590 -1.51783 -2.67242 -0.60405 1.50541 -0.02319 -3.08408 -3.06805 0.15425 0.01455 3.07272 -1.37545 1.85459 0.09927 -3.05705 3.12453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.000807 0.000217 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.295156e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 3 4 4 5 6 6 6 8 8 8 14 15 16 16 2 3 4 5 6 8 14 14 7 12 13 9 10 11 15 16 17 18 1.0792 1.3724 1.3921 1.4066 1.6112 1.4438 1.348 1.293 1.2352 1.2336 1.2375 1.0905 1.0915 1.0932 1.3857 1.3417 1.1953 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 8 3 3 3 3 7 7 12 4 4 4 9 9 10 4 4 5 14 15 15 17 1 1 1 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 15 16 16 16 3 4 4 5 6 6 8 14 14 14 7 12 13 12 13 13 9 10 11 10 11 11 5 15 15 16 17 18 18 131.1647 120.5337 108.2979 107.1548 128.844 123.9816 127.5139 104.1268 128.1042 105.6525 110.1638 110.5422 109.3914 108.3891 108.8494 109.4748 108.9506 109.8747 111.3073 108.307 109.3245 109.0224 114.7507 121.0522 124.0219 118.5008 126.3427 108.5941 125.0574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 6 1 1 1 5 5 5 1 1 1 14 14 14 1 1 8 8 3 3 4 5 14 14 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 14 14 15 15 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 15 15 16 16 5 6 5 6 8 14 8 14 14 14 7 12 13 7 12 13 9 10 11 9 10 11 5 15 5 15 4 15 16 16 17 18 179.8907 -1.6925 -0.8209 177.5959 -4.8326 -179.3674 175.7893 1.2546 0.031 -178.4821 -111.5177 128.7144 8.0946 66.658 -53.1099 -173.7298 33.639 152.146 -86.9899 -153.1017 -34.5947 86.2694 -1.3243 -176.7006 -175.8151 8.8087 0.8328 176.0531 -78.8077 106.2597 5.6758 -175.1678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 1 No pseudopotential on this center. 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.8767 AuxInfo=1/0/N:8,1,16,3,14,6,5,4,17,15/CRV:2.3,3.3,4.3,5.3,6.4,7.2,9.1/rA:18nC3HC3NN2B4HCHHHHHC3OC3O1H/rB:s1;s1;s1;s3;s3;s6;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s16;s16;/rC:2.9512,1.7621,.8883;3.5369,2.4572,1.4711;2.9935,.3885,.8124;1.9591,2.209,.0335;2.0097,-.0022,-.1036;3.9677,-.6313,1.5938;4.6429,-1.2846,.7911;1.5625,3.5757,-.2007;2.4015,4.1645,-.5818;.7618,3.5937,-.9419;1.1954,4.0393,.7191;3.311,-1.4219,2.2806;4.7294,.0074,2.3319;1.4319,1.0945,-.5305;.3666,1.174,-1.4812;-.6629,.37,-1.1133;-.5392,-.2756,-.0734;-1.5015,.4102,-1.8288; 0.000000 1.079777 0.000000 1.376275 2.238024 0.000000 1.383766 2.148908 2.233996 0.000000 2.232229 3.295546 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0.88463 0.19618 0.23106 0.18136 0.76939 0.47961 0.52454 0.45132 0.50833 0.23001 0.14885 0.25483 0.09081 -0.03651 -0.01057 -0.01579 0.01343 0.01432 0.01605 0.02137 0.01727 1.09525 0.89610 0.27327 0.24706 0.28295 0.84693 0.62419 0.57325 0.63999 0.60936 0.41645 0.28308 0.46904 -0.20829 -0.05160 -0.02272 -0.05505 0.00814 0.00394 0.00850 0.00901 0.01022 1.09563 0.89564 0.23223 0.30046 0.23349 0.88412 0.54042 0.65241 0.54282 0.80267 0.32879 0.37432 0.37464 -0.01792 -0.03990 -0.00790 -0.01754 0.00582 0.00331 0.00979 0.00682 0.01155 1.13177 0.85543 0.16531 0.16748 0.16599 0.58895 0.37014 0.37308 0.37000 0.30217 0.18796 0.20994 0.21273 0.03477 0.00174 0.02149 0.01314 0.00371 0.01808 0.01738 0.00552 0.01800 0.25708 0.54393 0.33023 0.02072 0.00439 0.00339 0.00422 1.10433 0.88498 0.22269 0.18885 0.22707 0.73600 0.53007 0.46932 0.53721 0.48050 0.32092 0.18692 0.33354 0.12302 0.01476 -0.01084 0.01082 0.01232 0.01108 0.00894 0.01185 0.01890 0.27203 0.48119 0.05504 0.00751 0.00876 0.00774 0.00526 0.27212 0.48213 0.05097 -0.00873 0.00605 0.00356 0.01235 0.27213 0.47556 0.02593 -0.01240 0.00957 0.00342 0.00830 0.25742 0.54416 0.32943 0.02012 0.00318 0.00514 0.00373 0.25766 0.54574 0.35514 0.00665 0.00366 0.00362 0.00452 1.10443 0.88491 0.20191 0.22984 0.19846 0.75423 0.49046 0.50228 0.48667 0.28509 0.12211 0.08061 0.13997 0.11187 0.05312 0.05447 0.10138 0.02412 0.03019 0.03885 0.04262 0.03838 1.08451 0.90869 0.27183 0.36217 0.33662 0.99850 0.61132 0.75562 0.71696 0.81738 0.30118 0.61201 0.50940 -0.15090 -0.05536 -0.01227 -0.01635 0.00328 0.00582 0.00143 0.00295 0.00194 1.10483 0.88457 0.20428 0.15278 0.25102 0.78688 0.48150 0.38600 0.51043 0.40827 0.12811 0.22629 0.11846 0.03527 0.00940 0.00565 0.04111 0.04616 0.07105 0.02708 0.02530 0.02767 1.08456 0.90869 0.36754 0.28086 0.31600 1.00941 0.75543 0.60318 0.66213 0.86093 0.56575 0.48297 0.34791 -0.00263 0.02421 0.00599 -0.01606 0.00633 0.00467 0.00486 0.00069 0.00082 0.27044 0.49473 0.05040 -0.01147 0.00648 0.00349 0.01141 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C N N B H C H H H H H C O C O H -0.263371 0.184533 -0.075187 0.040944 -0.211670 -0.234790 -0.163970 -0.423237 0.162466 0.181561 0.217501 -0.163185 -0.176999 0.024025 -0.066771 0.067868 -0.274247 0.174531 -1.00000 ./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 -0.301554 -0.279561 -0.274722 -0.266459 -0.214961 0.071975 0.083957 0.089886 0.104169 0.107154 1.220493 1.619568 1.245042 0.749630 1.195670 0.142810 0.123052 1.703663 0.185317 0.205702 4.783877289260D+02 -18.0332 5.5013 -7.8493 20.4223 -143.2094 -59.5257 -76.2665 18.9877 -23.5594 2.5269 -50.2088 33.4748 16.7340 18.9877 -23.5594 2.5269 -700.4999 -135.3931 -62.8005 -115.5077 1.1844 -134.3085 -181.1339 -47.2042 -17.6058 21.8767 -4160.1714 -872.7499 -550.2714 89.7061 -868.6306 -71.3347 69.1655 -445.6249 74.2590 -619.7105 -747.5747 -249.1544 99.2583 -121.4324 -22.1264 0 -480.1946876 4.927E-9 2.564E-5 -37.3290484,24.8877012,12.4413472,14.1168887,-17.5158434,1.8786833 C01 [X(C5H8B1N2O2)] -4.16473 4.1833456 -3.0945706 -0.000020938 -0.000010619 0.000004822 0.000018913 -0.000019444 0.000003042 0.000027595 0.000001461 -0.000021624 0.000025081 -0.000006527 0.000008337 -0.000006985 0.000001776 -0.000016246 -0.000001199 -0.000030589 -0.000054698 0.000008443 -0.000010057 -0.000063757 -0.000000888 0.000023134 0.000044320 -0.000001748 0.000004132 0.000045984 -0.000012326 0.000022645 0.000041679 0.000017599 -0.000006434 0.000041403 0.000009365 -0.000033204 -0.000043683 0.000013373 -0.000043291 -0.000043859 -0.000021462 0.000014307 -0.000023327 -0.000010765 0.000023905 0.000023532 -0.000013025 0.000015697 -0.000009505 -0.000007770 0.000017264 0.000045897 -0.000023263 0.000035842 0.000017683 130.8767 AuxInfo=1/0/N:8,1,16,3,14,6,5,4,17,15/CRV:2.3,3.3,4.3,5.3,6.4,7.2,9.1/rA:18nC3HC3NN2B4HCHHHHHC3OC3O1H/rB:s1;s1;s1;s3;s3;s6;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s16;s16;/rC:2.9605,1.6679,.8658;3.483,2.4384,1.4118;3.1271,.3059,.8429;1.928,1.9968,-.0081;2.1688,-.2143,-.0457;4.2136,-.5925,1.6228;5.0142,-1.084,.8208;1.3545,3.3013,-.2402;2.1361,4.0549,-.1387;.9553,3.356,-1.2546;.5518,3.5145,.4706;3.659,-1.5112,2.2314;4.8348,.1172,2.4238;1.5116,.8077,-.4876;.5215,.734,-1.4543;-.7571,.8759,-1.0732;-1.1425,1.158,.0225;-1.4026,.7041,-1.9435; Gaussian 16 GINC-IRENE3747 ZOUBRITL OCHO_H-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 0 0 0 130.8767 AuxInfo=1/0/N:8,1,16,3,14,6,5,4,17,15/CRV:2.3,3.3,4.3,5.3,6.4,7.2,9.1/rA:18nC3HC3NN2B4HCHHHHHC3OC3O1H/rB:s1;s1;s1;s3;s3;s6;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s16;s16;/rC:2.9605,1.6679,.8658;3.483,2.4384,1.4118;3.1271,.3059,.8429;1.928,1.9968,-.0081;2.1688,-.2143,-.0457;4.2136,-.5925,1.6228;5.0142,-1.084,.8208;1.3545,3.3013,-.2402;2.1361,4.0549,-.1387;.9553,3.356,-1.2546;.5518,3.5145,.4706;3.659,-1.5112,2.2314;4.8348,.1172,2.4238;1.5116,.8077,-.4876;.5215,.734,-1.4543;-.7571,.8759,-1.0732;-1.1425,1.158,.0225;-1.4026,.7041,-1.9435; OCHO_H-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 R16 R17 R18 1 1 1 3 3 4 4 5 6 6 6 8 8 8 14 15 16 16 2 3 4 5 6 8 14 14 7 12 13 9 10 11 15 16 17 18 1.0792 1.3724 1.3921 1.4066 1.6112 1.4438 1.348 1.293 1.2352 1.2336 1.2375 1.0905 1.0915 1.0932 1.3857 1.3417 1.1953 1.0971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 5 1 1 8 3 3 3 3 7 7 12 4 4 4 9 9 10 4 4 5 14 15 15 17 1 1 1 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 15 16 16 16 3 4 4 5 6 6 8 14 14 14 7 12 13 12 13 13 9 10 11 10 11 11 5 15 15 16 17 18 18 131.1647 120.5337 108.2979 107.1548 128.844 123.9816 127.5139 104.1268 128.1042 105.6525 110.1638 110.5422 109.3914 108.3891 108.8494 109.4748 108.9506 109.8747 111.3073 108.307 109.3245 109.0224 114.7507 121.0522 124.0219 118.5008 126.3427 108.5941 125.0574 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 4 4 2 2 3 3 1 6 1 1 1 5 5 5 1 1 1 14 14 14 1 1 8 8 3 3 4 5 14 14 15 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 14 14 15 15 16 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 15 15 16 16 17 5 6 5 6 8 14 8 14 14 14 7 12 13 7 12 13 9 10 11 9 10 11 5 15 5 15 4 15 16 16 17 18 18 179.8907 -1.6925 -0.8209 177.5959 -4.8326 -179.3674 175.7893 1.2546 0.031 -178.4821 -111.5177 128.7144 8.0946 66.658 -53.1099 -173.7298 33.639 152.146 -86.9899 -153.1017 -34.5947 86.2694 -1.3243 -176.7006 -175.8151 8.8087 0.8328 176.0531 -78.8077 106.2597 5.6758 -175.1678 179.0232 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00152 0.00321 0.00448 0.00791 0.01080 0.01643 0.01831 0.02838 0.04528 0.04784 0.04795 0.05010 0.05421 0.06123 0.06232 0.09567 0.10295 0.10744 0.12236 0.13200 0.13671 0.13790 0.15670 0.17800 0.18498 0.18703 0.18863 0.19668 0.20662 0.21318 0.21978 0.24024 0.25230 0.27149 0.32909 0.33589 0.33912 0.34135 0.34466 0.34927 0.37463 0.39123 0.41340 0.43559 0.47540 0.49766 0.59641 0.92844 Angle between quadratic step and forces= 71.87 degrees. 1 2 0.00033808 0.00000010 0.00000009 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 2.03941 2.59341 2.63067 2.65801 3.04471 2.72842 2.54728 2.44346 2.33423 2.33126 2.33850 2.06069 2.06263 2.06585 2.61866 2.53544 2.25881 2.07321 2.28926 2.10371 1.89015 1.87020 2.24875 2.16389 2.22554 1.81735 2.23584 1.84398 1.92272 1.92933 1.90924 1.89175 1.89978 1.91070 1.90155 1.91767 1.94268 1.89031 1.90807 1.90280 2.00278 2.11276 2.16459 2.06823 2.20510 1.89532 2.18266 3.13968 -0.02954 -0.01433 3.09963 -0.08435 -3.13055 3.06810 0.02190 0.00054 -3.11510 -1.94635 2.24649 0.14128 1.16340 -0.92694 -3.03216 0.58711 2.65545 -1.51826 -2.67213 -0.60379 1.50569 -0.02311 -3.08401 -3.06855 0.15374 0.01453 3.07271 -1.37545 1.85458 0.09906 -3.05726 3.12454 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00003 -0.00000 0.00000 0.00000 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 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00000 -0.00004 -0.00003 -0.00001 0.00003 0.00001 -0.00002 -0.00000 0.00002 -0.00003 0.00010 -0.00007 -0.00014 0.00002 0.00004 0.00003 0.00001 0.00003 -0.00001 0.00014 -0.00006 -0.00010 0.00001 0.00001 -0.00007 0.00007 -0.00001 -0.00000 -0.00005 0.00012 -0.00007 0.00014 -0.00002 0.00001 0.00001 0.00024 0.00034 -0.00017 -0.00007 -0.00102 -0.00017 -0.00066 0.00018 0.00008 -0.00001 0.00012 -0.00008 0.00004 0.00024 0.00004 0.00016 0.00055 0.00064 0.00060 -0.00049 -0.00040 -0.00044 -0.00014 -0.00012 0.00072 0.00074 0.00004 0.00003 0.00009 0.00010 0.00032 0.00031 -0.00002 0.00001 -0.00001 -0.00003 0.00002 -0.00002 0.00002 0.00003 0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00000 -0.00004 -0.00003 -0.00001 0.00003 0.00001 -0.00003 -0.00000 0.00002 -0.00003 0.00010 -0.00007 -0.00014 0.00002 0.00004 0.00003 0.00001 0.00003 -0.00001 0.00014 -0.00006 -0.00010 0.00001 0.00001 -0.00007 0.00007 -0.00001 -0.00000 -0.00005 0.00012 -0.00007 0.00014 -0.00002 0.00001 0.00001 0.00024 0.00034 -0.00017 -0.00007 -0.00102 -0.00017 -0.00066 0.00018 0.00008 -0.00001 0.00012 -0.00008 0.00004 0.00024 0.00004 0.00016 0.00055 0.00064 0.00060 -0.00049 -0.00040 -0.00044 -0.00014 -0.00012 0.00072 0.00074 0.00004 0.00003 0.00009 0.00010 0.00032 0.00031 -0.00002 2.03942 2.59339 2.63063 2.65803 3.04469 2.72844 2.54731 2.44348 2.33425 2.33129 2.33848 2.06067 2.06263 2.06581 2.61863 2.53543 2.25884 2.07322 2.28923 2.10371 1.89018 1.87018 2.24885 2.16382 2.22540 1.81737 2.23588 1.84402 1.92273 1.92935 1.90923 1.89189 1.89972 1.91059 1.90156 1.91768 1.94261 1.89038 1.90806 1.90280 2.00273 2.11288 2.16452 2.06837 2.20508 1.89533 2.18267 3.13993 -0.02920 -0.01450 3.09956 -0.08536 -3.13073 3.06744 0.02208 0.00062 -3.11511 -1.94623 2.24641 0.14132 1.16364 -0.92691 -3.03200 0.58766 2.65609 -1.51766 -2.67262 -0.60419 1.50524 -0.02325 -3.08413 -3.06783 0.15448 0.01457 3.07273 -1.37537 1.85469 0.09939 -3.05695 3.12452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000008 0.001386 0.000338 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.343754e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 3 4 4 5 6 6 6 8 8 8 14 15 16 16 2 3 4 5 6 8 14 14 7 12 13 9 10 11 15 16 17 18 1.0792 1.3724 1.3921 1.4066 1.6112 1.4438 1.348 1.293 1.2352 1.2336 1.2375 1.0905 1.0915 1.0932 1.3857 1.3417 1.1953 1.0971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 8 3 3 3 3 7 7 12 4 4 4 9 9 10 4 4 5 14 15 15 17 1 1 1 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 15 16 16 16 3 4 4 5 6 6 8 14 14 14 7 12 13 12 13 13 9 10 11 10 11 11 5 15 15 16 17 18 18 131.1647 120.5337 108.2979 107.1548 128.844 123.9816 127.5139 104.1268 128.1042 105.6525 110.1638 110.5422 109.3914 108.3891 108.8494 109.4748 108.9506 109.8747 111.3073 108.307 109.3245 109.0224 114.7507 121.0522 124.0219 118.5008 126.3427 108.5941 125.0574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 6 1 1 1 5 5 5 1 1 1 14 14 14 1 1 8 8 3 3 4 5 14 14 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 14 14 15 15 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 15 15 16 16 5 6 5 6 8 14 8 14 14 14 7 12 13 7 12 13 9 10 11 9 10 11 5 15 5 15 4 15 16 16 17 18 179.8907 -1.6925 -0.8209 177.5959 -4.8326 -179.3674 175.7893 1.2546 0.031 -178.4821 -111.5177 128.7144 8.0946 66.658 -53.1099 -173.7298 33.639 152.146 -86.9899 -153.1017 -34.5947 86.2694 -1.3243 -176.7006 -175.8151 8.8087 0.8328 176.0531 -78.8077 106.2597 5.6758 -175.1678 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.079207 0.000000 1.372371 2.235588 0.000000 1.392088 2.151540 2.240741 0.000000 2.236187 3.299732 1.406560 2.224493 0.000000 2.693142 3.124899 1.611191 3.819438 2.666020 0.000000 3.434096 3.886052 2.343876 4.438787 3.098915 1.235222 0.000000 2.543700 2.829168 3.645198 1.443815 3.613956 5.177558 5.809482 0.000000 2.717769 2.613651 4.000066 2.072758 4.270390 5.386794 5.967630 1.090468 0.000000 3.371451 3.786963 4.291759 2.085061 3.959982 5.872546 6.363626 1.091497 1.768676 0.000000 3.060711 3.261247 4.131082 2.103988 4.097049 5.621769 6.417352 1.093202 1.781344 1.778846 0.000000 3.529816 4.037568 2.347924 4.507491 3.014550 1.233650 2.002275 5.880450 6.238426 6.569007 6.165468 0.000000 2.888797 2.870464 2.334795 4.230416 3.649059 1.237482 2.011178 5.417384 5.418017 6.250705 5.805263 2.017716 0.000000 2.161225 3.186370 2.152142 1.347963 1.293026 3.703382 4.190316 2.510697 3.325010 2.718683 3.027547 4.169147 4.471766 0.000000 3.493406 4.459804 3.499895 2.379976 2.365847 4.985915 5.354028 2.959542 3.919992 2.665122 3.381921 5.335636 5.833063 1.385737 0.000000 4.267040 5.157009 4.368422 3.098466 3.287201 5.842290 6.382539 3.321904 4.398833 3.019220 3.325443 6.010059 6.638839 2.344092 1.341698 0.000000 4.219720 4.996472 4.430404 3.183197 3.585136 5.857734 6.600720 3.301209 4.378061 3.295914 2.936780 5.921010 6.525174 2.725363 2.264890 1.195311 0.000000 5.278071 6.175332 5.332987 4.063213 4.147390 6.778016 7.212136 4.153065 5.196866 3.614737 4.188746 6.925155 7.636983 3.259345 1.985568 1.097095 2.034424 0.000000 2.5614607 0.9787552 0.8089548 1 -480.194687551 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1543211741. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.55D-14 1.75D-09 XBig12= 4.96D+01 2.02D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.55D-14 1.75D-09 XBig12= 8.81D+00 7.88D-01. 54 vectors produced by pass 2 Test12= 1.55D-14 1.75D-09 XBig12= 2.09D-01 5.13D-02. 54 vectors produced by pass 3 Test12= 1.55D-14 1.75D-09 XBig12= 2.73D-03 6.26D-03. 54 vectors produced by pass 4 Test12= 1.55D-14 1.75D-09 XBig12= 2.74D-05 7.32D-04. 54 vectors produced by pass 5 Test12= 1.55D-14 1.75D-09 XBig12= 1.85D-07 5.08D-05. 54 vectors produced by pass 6 Test12= 1.55D-14 1.75D-09 XBig12= 1.24D-09 3.50D-06. 26 vectors produced by pass 7 Test12= 1.55D-14 1.75D-09 XBig12= 8.01D-12 2.73D-07. 3 vectors produced by pass 8 Test12= 1.55D-14 1.75D-09 XBig12= 5.24D-14 2.89D-08. 3 vectors produced by pass 9 Test12= 1.55D-14 1.75D-09 XBig12= 3.33D-16 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 410 with 57 vectors. Isotropic polarizability for W= 0.000000 119.15 Bohr**3. 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0.00011 -0.00140 0.00008 0.00111 0.00520 -0.00614 -0.00265 0.00083 -0.00217 -0.00008 -0.00019 0.00048 0.00014 -0.00043 -0.00236 -0.00138 -0.03111 -0.00405 0.00341 -0.00010 0.00003 -0.00068 -0.00007 0.00076 0.00727 -0.01001 0.00684 0.00401 0.00015 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 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 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 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 O 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 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 17 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 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 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 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 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|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 O 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 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|17 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10439 0.88467 0.19544 0.24359 0.19952 0.74919 0.47205 0.52799 0.48025 0.45838 0.25140 0.21288 0.29341 0.01685 0.02788 0.03748 0.03518 0.01059 0.01247 0.01668 0.01645 0.01662 0.27162 0.49041 0.06650 -0.03898 0.00835 0.00846 0.00911 1.10471 0.88463 0.19618 0.23106 0.18136 0.76939 0.47961 0.52454 0.45132 0.50833 0.23001 0.14885 0.25483 0.09081 -0.03651 -0.01057 -0.01579 0.01343 0.01432 0.01605 0.02137 0.01727 1.09525 0.89610 0.27327 0.24706 0.28295 0.84693 0.62419 0.57325 0.63999 0.60936 0.41645 0.28308 0.46904 -0.20829 -0.05160 -0.02272 -0.05505 0.00814 0.00394 0.00850 0.00901 0.01022 1.09563 0.89564 0.23223 0.30046 0.23349 0.88412 0.54042 0.65241 0.54282 0.80267 0.32879 0.37432 0.37464 -0.01792 -0.03990 -0.00790 -0.01754 0.00582 0.00331 0.00979 0.00682 0.01155 1.13177 0.85543 0.16531 0.16748 0.16599 0.58895 0.37014 0.37308 0.37000 0.30217 0.18796 0.20994 0.21273 0.03477 0.00174 0.02149 0.01314 0.00371 0.01808 0.01738 0.00552 0.01800 0.25708 0.54393 0.33023 0.02072 0.00439 0.00339 0.00422 1.10433 0.88498 0.22269 0.18885 0.22707 0.73600 0.53007 0.46932 0.53721 0.48050 0.32092 0.18692 0.33354 0.12302 0.01476 -0.01084 0.01082 0.01232 0.01108 0.00894 0.01185 0.01890 0.27203 0.48119 0.05504 0.00751 0.00876 0.00774 0.00526 0.27212 0.48213 0.05097 -0.00873 0.00605 0.00356 0.01235 0.27213 0.47556 0.02593 -0.01240 0.00957 0.00342 0.00830 0.25742 0.54416 0.32944 0.02012 0.00318 0.00514 0.00373 0.25766 0.54574 0.35514 0.00665 0.00366 0.00362 0.00452 1.10443 0.88491 0.20191 0.22984 0.19846 0.75423 0.49046 0.50228 0.48667 0.28509 0.12211 0.08061 0.13997 0.11187 0.05312 0.05447 0.10138 0.02412 0.03019 0.03885 0.04262 0.03838 1.08451 0.90869 0.27184 0.36217 0.33662 0.99850 0.61132 0.75562 0.71696 0.81738 0.30118 0.61201 0.50940 -0.15090 -0.05536 -0.01227 -0.01635 0.00328 0.00582 0.00143 0.00295 0.00194 1.10483 0.88457 0.20428 0.15278 0.25102 0.78688 0.48150 0.38600 0.51043 0.40827 0.12811 0.22629 0.11846 0.03527 0.00940 0.00565 0.04111 0.04616 0.07105 0.02708 0.02530 0.02767 1.08456 0.90869 0.36754 0.28086 0.31600 1.00941 0.75543 0.60318 0.66213 0.86093 0.56575 0.48297 0.34791 -0.00263 0.02421 0.00599 -0.01606 0.00633 0.00467 0.00486 0.00069 0.00082 0.27044 0.49473 0.05040 -0.01147 0.00648 0.00349 0.01141 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C N N B H C H H H H H C O C O H -0.263371 0.184533 -0.075187 0.040943 -0.211670 -0.234790 -0.163970 -0.423237 0.162466 0.181561 0.217501 -0.163185 -0.176999 0.024025 -0.066771 0.067868 -0.274247 0.174531 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 8 14 15 16 17 C C N N B C C O C O -0.078838 -0.075187 0.040943 -0.211670 -0.738944 0.138290 0.024025 -0.066771 0.242399 -0.274247 -1.00000 126.057 -10.716 125.321 18.316 -0.202 106.085 106.933 -4.912 114.863 8.594 4.495 103.025 -15.1974 -0.0007 -0.0006 -0.0004 18.8544 37.9333 65.1733 128.8072 149.7529 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.1414 128.4396 149.6441 160.8572 193.8807 217.7457 236.2399 251.0567 327.0684 362.2443 525.8386 537.0182 630.9819 646.0641 678.8015 721.7044 796.2444 855.3702 868.0273 915.5478 982.4305 1055.5520 1071.7280 1141.5044 1147.1583 1170.3716 1175.5969 1187.9970 1200.1493 1230.8117 1263.5152 1386.1625 1408.7095 1457.3950 1492.6439 1496.3472 1524.6392 1569.9770 1598.0409 1830.3135 2290.0001 2302.7039 2317.0343 3050.0178 3080.8385 3124.8892 3147.5777 3260.7406 7.8816 4.0285 1.2164 2.6472 2.3611 1.3326 2.1896 2.8600 3.5814 5.3511 4.1139 4.0503 5.4697 3.0798 5.2129 1.4121 4.5670 10.3825 1.4985 1.7510 6.6228 1.6339 1.7997 1.4495 1.3591 1.0837 2.6456 1.3906 1.1759 5.2253 5.5967 4.9311 1.1930 1.3669 1.0837 2.1781 1.4577 4.9685 7.7167 9.8348 1.0872 1.0866 1.0681 1.0346 1.0924 1.1031 1.1041 1.0975 0.0174 0.0392 0.0160 0.0404 0.0523 0.0372 0.0720 0.1062 0.2257 0.4137 0.6702 0.6882 1.2831 0.7574 1.4152 0.4333 1.7060 4.4757 0.6652 0.8647 3.7662 1.0726 1.2179 1.1128 1.0538 0.8746 2.1543 1.1563 0.9979 4.6639 5.2643 5.5825 1.3949 1.7106 1.4226 2.8733 1.9964 7.2155 11.6106 19.4119 3.3590 3.3947 3.3786 5.6707 6.1092 6.3464 6.4448 6.8751 11.6378 1.4076 0.8334 1.5370 7.0860 2.2806 2.1594 12.8935 10.2108 3.9266 2.5749 10.7236 8.3754 3.6399 13.6462 45.7592 3.9170 20.8667 30.9864 11.3213 3.7946 0.9090 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