Gaussian 16 GINC-IRENE3274 ZOUBRITL Me_Borole-H+ DZ ES64L-G16RevC.01 18-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 168.94609999999994 1 1 AuxInfo=1/0/N:11,15,1,5,23,25,2,4,21,22,19,3,20,10/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4/rA:29nC3C3C3C3C3HHHHN4CHHHCHHHC3BC3C3C3HC3HHHH/rB:s1;;s3;s1s4;s1;s2;s4;s5;s3;s10;s11;s11;s11;s10;s15;s15;s15;s2s3;s19;s20;s20;s21;s21;s22s23;s22;s23;s25;s10;/rC:-.6,.9529,.8271;.7433,1.2008,1.0609;.6024,3.3454,-.0666;-.7515,3.0767,-.3221;-1.3336,1.8945,.1128;-1.0664,.0418,1.1823;1.3346,.4575,1.5862;-1.3687,3.8036,-.8337;-2.3859,1.7222,-.0885;1.1785,4.5519,-.4506;.9872,5.7325,.3819;.7178,5.4518,1.3979;1.9035,6.3272,.4244;.18,6.3608,-.0233;.9188,5.0566,-1.783;1.0699,4.2725,-2.5264;-.098,5.4653,-1.8959;1.6278,5.8602,-1.993;1.3898,2.356,.5869;2.9267,2.3276,.5827;3.9339,2.6365,-.6066;3.8796,1.8769,1.7723;5.1658,2.4184,-.1284;3.7281,2.9435,-1.6243;5.1337,1.98,1.3118;3.6477,1.5847,2.7901;6.0979,2.521,-.6767;6.0428,1.7812,1.8723;2.206,4.2698,-.4646; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_Borole-H+.log NProcShared=64 Mem=60GB Chk=Me_Borole-H+_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=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=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 Me_Borole-H+ DZ 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 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 3 4 4 5 10 10 10 11 11 11 15 15 15 19 20 20 21 21 22 22 23 23 25 2 5 6 7 19 4 10 19 5 8 9 11 15 29 12 13 14 16 17 18 20 21 22 23 24 25 26 25 27 28 1.3859 1.3911 1.0835 1.0854 1.4061 1.4037 1.3911 1.4234 1.3876 1.0821 1.0852 1.4572 1.4483 1.0656 1.0879 1.0932 1.1002 1.091 1.1016 1.0921 1.5372 1.5888 1.5894 1.3393 1.0828 1.34 1.084 1.5058 1.0863 1.0864 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 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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 5 1 1 7 4 4 10 3 3 5 1 1 4 3 3 3 11 11 15 10 10 10 12 12 13 10 10 10 16 16 17 2 2 3 19 19 21 20 20 23 20 20 25 21 21 25 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 5 6 6 7 19 19 10 19 19 5 8 8 4 9 9 11 15 29 15 29 29 12 13 14 13 14 14 16 17 18 17 18 18 3 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 118.4681 120.8253 120.703 119.1544 122.3954 118.3804 121.0146 118.9534 120.0302 120.7034 120.4998 118.766 121.0939 119.9436 118.9409 119.3827 118.8079 99.9854 102.6929 110.3994 104.6613 110.9158 110.6644 110.3967 108.1612 108.0361 108.5765 110.5855 112.8982 108.4759 108.9442 107.9323 107.8493 118.1305 116.4496 124.3852 129.2141 127.0607 103.6111 106.5098 129.6647 123.814 106.3839 130.6096 122.933 111.6722 126.4192 121.9052 111.7788 126.2863 121.9349 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 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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 5 5 6 6 2 2 6 6 1 1 7 7 10 10 19 19 4 4 4 19 19 19 4 4 10 10 3 3 8 8 3 3 3 15 15 15 29 29 29 3 3 3 11 11 11 29 29 29 2 2 3 3 19 19 22 22 19 19 21 21 20 20 24 24 20 20 26 26 21 21 27 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 2 2 2 2 5 5 5 5 19 19 19 19 4 4 4 4 10 10 10 10 10 10 19 19 19 19 5 5 5 5 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 7 19 7 19 4 9 4 9 3 20 3 20 5 8 5 8 11 15 29 11 15 29 2 20 2 20 1 9 1 9 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 22 28 22 28 -177.8341 -0.9231 1.4858 178.3968 -2.0258 179.6802 178.6535 0.3595 4.8773 -164.0077 -178.1888 12.9262 -177.3024 0.6537 3.1819 -178.862 80.7241 -45.9621 -158.924 -99.7654 133.5484 20.5865 -5.8946 162.0331 174.5848 -17.4875 0.8584 179.1693 -177.1326 1.1783 21.1222 141.1729 -98.5959 155.0449 -84.9044 35.3267 -93.8203 26.2304 146.4616 -48.1459 74.2045 -166.3271 177.6012 -60.0484 59.42 62.245 -175.4046 -55.9361 127.4665 -47.9991 -40.6452 143.8892 -177.3154 1.4688 -1.0371 177.7471 178.3341 -4.781 1.9474 178.8324 -0.1474 179.1904 -179.0209 0.3169 -2.1347 177.9119 -179.3173 0.7293 1.5624 -178.4819 -177.8099 2.1458 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|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 17 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00290 0.00439 0.00537 0.01047 0.01361 0.01434 0.01527 0.01759 0.01778 0.01919 0.02010 0.02078 0.02178 0.02202 0.02223 0.02234 0.02258 0.02322 0.02892 0.04523 0.05683 0.06050 0.06320 0.06401 0.06479 0.06613 0.06967 0.14925 0.15481 0.15831 0.15892 0.15994 0.15999 0.16001 0.16019 0.16030 0.16065 0.16252 0.16406 0.17170 0.17601 0.19189 0.20394 0.21887 0.22009 0.22467 0.22897 0.23378 0.23965 0.24296 0.25424 0.26068 0.28799 0.30987 0.33560 0.33783 0.34479 0.34583 0.34838 0.35071 0.35237 0.35242 0.35354 0.35376 0.35528 0.35540 0.35597 0.35870 0.36043 0.37512 0.38350 0.40636 0.42766 0.44167 0.45435 0.46103 0.47452 0.48025 0.52523 0.55248 0.56588 -3.24566630e-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 R26 R27 R28 R29 R30 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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.62736 2.62816 2.04872 2.05020 2.65660 2.61646 2.80072 2.64985 2.63339 2.05003 2.04881 2.82962 2.82747 1.94199 2.05762 2.05931 2.05750 2.05792 2.05734 2.05925 2.94435 2.99977 2.98658 2.54211 2.05502 2.53352 2.04835 2.84730 2.05300 2.05139 2.09152 2.09626 2.09535 2.08366 2.12660 2.07280 2.06865 2.15415 2.05984 2.06966 2.12541 2.08810 2.09858 2.10059 2.08396 1.96480 1.97233 1.83843 1.96130 1.85587 1.85926 1.88879 1.89255 1.90326 1.93075 1.92408 1.92358 1.89097 1.90617 1.89326 1.92233 1.93165 1.91885 2.02537 2.06813 2.18877 2.26398 2.19061 1.82790 1.83716 2.32627 2.11121 1.85192 2.27181 2.15491 1.96004 2.19614 2.12626 1.94538 2.21292 2.12489 3.13062 -0.02734 0.00058 3.12581 0.00180 -3.12903 3.13184 0.00102 0.03171 -3.06636 -3.12615 0.05896 -3.11711 0.01868 -0.01188 3.12391 1.14407 -1.10108 -3.12403 -1.96315 2.07489 0.05194 -0.01205 3.08261 3.09335 -0.09517 0.01718 -3.13508 -3.11874 0.01219 0.92745 3.02254 -1.16579 -3.10485 -1.00976 1.08510 -1.07710 1.01799 3.11284 -0.90105 1.19305 -2.99889 3.13518 -1.05391 1.03733 1.10947 -3.07962 -0.98837 2.68880 -0.49906 -0.40482 2.69051 3.07845 -0.20757 -0.02422 2.97296 -3.04857 -0.00862 0.05623 3.09618 -0.01344 3.08704 -3.03255 0.06793 -0.06615 3.07544 -3.11466 0.02694 0.05469 -3.08691 -3.04768 0.09391 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 0.00000 -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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00009 0.00004 -0.00009 -0.00010 -0.00001 -0.00004 -0.00005 0.00004 -0.00003 -0.00004 0.00005 0.00018 0.00020 0.00017 0.00017 0.00019 0.00016 0.00013 0.00015 0.00012 -0.00001 0.00024 0.00016 0.00040 0.00023 0.00015 0.00002 -0.00006 -0.00019 -0.00007 0.00001 0.00012 -0.00004 -0.00001 0.00002 0.00005 -0.00003 0.00013 -0.00014 0.00002 0.00005 -0.00010 0.00002 -0.00013 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00002 0.00002 -0.00003 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00005 0.00002 0.00001 -0.00002 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00004 -0.00002 -0.00002 -0.00005 0.00003 -0.00000 -0.00000 -0.00002 0.00005 0.00001 -0.00003 -0.00004 0.00005 0.00001 -0.00001 0.00001 0.00002 -0.00004 -0.00000 -0.00001 0.00001 -0.00001 0.00009 -0.00007 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00005 -0.00002 0.00001 0.00004 0.00005 0.00006 -0.00001 0.00001 -0.00002 0.00003 0.00001 0.00005 -0.00003 -0.00007 -0.00003 -0.00007 -0.00005 -0.00008 -0.00006 -0.00005 -0.00008 -0.00006 0.00005 -0.00000 0.00005 -0.00000 -0.00002 -0.00004 0.00002 0.00000 0.00024 0.00023 0.00030 0.00024 0.00022 0.00029 0.00022 0.00021 0.00028 0.00052 0.00058 0.00053 0.00051 0.00056 0.00051 0.00052 0.00058 0.00053 0.00015 0.00023 0.00021 0.00028 0.00007 0.00013 0.00001 0.00007 0.00003 0.00007 0.00009 0.00012 -0.00010 0.00007 -0.00016 0.00001 -0.00015 0.00006 -0.00018 0.00003 0.00017 -0.00002 0.00001 -0.00019 2.62737 2.62817 2.04872 2.05019 2.65658 2.61644 2.80072 2.64982 2.63338 2.05004 2.04881 2.82964 2.82748 1.94197 2.05762 2.05931 2.05751 2.05793 2.05733 2.05925 2.94438 2.99971 2.98660 2.54212 2.05501 2.53352 2.04835 2.84728 2.05300 2.05139 2.09153 2.09626 2.09534 2.08368 2.12658 2.07281 2.06864 2.15417 2.05982 2.06965 2.12538 2.08814 2.09858 2.10059 2.08396 1.96481 1.97230 1.83846 1.96134 1.85585 1.85924 1.88873 1.89258 1.90326 1.93075 1.92407 1.92362 1.89099 1.90614 1.89322 1.92238 1.93166 1.91884 2.02538 2.06815 2.18874 2.26398 2.19060 1.82791 1.83715 2.32635 2.11114 1.85191 2.27180 2.15493 1.96006 2.19611 2.12627 1.94536 2.21295 2.12488 3.13057 -0.02736 0.00059 3.12584 0.00184 -3.12897 3.13183 0.00102 0.03169 -3.06634 -3.12615 0.05902 -3.11714 0.01861 -0.01191 3.12384 1.14402 -1.10116 -3.12409 -1.96320 2.07481 0.05188 -0.01200 3.08261 3.09340 -0.09517 0.01716 -3.13512 -3.11872 0.01220 0.92770 3.02277 -1.16549 -3.10461 -1.00954 1.08538 -1.07688 1.01820 3.11312 -0.90053 1.19362 -2.99837 3.13568 -1.05335 1.03785 1.10999 -3.07905 -0.98785 2.68895 -0.49883 -0.40461 2.69079 3.07852 -0.20744 -0.02420 2.97302 -3.04854 -0.00855 0.05632 3.09631 -0.01354 3.08711 -3.03271 0.06794 -0.06630 3.07550 -3.11484 0.02696 0.05486 -3.08693 -3.04767 0.09372 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001005 0.000231 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.565759e-08 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 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 3 4 4 5 10 10 10 11 11 11 15 15 15 19 20 20 21 21 22 22 23 23 25 2 5 6 7 19 4 10 19 5 8 9 11 15 29 12 13 14 16 17 18 20 21 22 23 24 25 26 25 27 28 1.3903 1.3908 1.0841 1.0849 1.4058 1.3846 1.4821 1.4022 1.3935 1.0848 1.0842 1.4974 1.4962 1.0277 1.0888 1.0897 1.0888 1.089 1.0887 1.0897 1.5581 1.5874 1.5804 1.3452 1.0875 1.3407 1.0839 1.5067 1.0864 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 5 1 1 7 4 4 10 3 3 5 1 1 4 3 3 3 11 11 15 10 10 10 12 12 13 10 10 10 16 16 17 2 2 3 19 19 21 20 20 23 20 20 25 21 21 25 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 5 6 6 7 19 19 10 19 19 5 8 8 4 9 9 11 15 29 15 29 29 12 13 14 13 14 14 16 17 18 17 18 18 3 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 119.835 120.1069 120.0547 119.3851 121.8454 118.763 118.5248 123.4239 118.0199 118.583 121.777 119.6392 120.2398 120.3551 119.4022 112.575 113.0064 105.3345 112.3741 106.3337 106.5278 108.2195 108.4353 109.0489 110.6238 110.2419 110.2129 108.3447 109.2153 108.476 110.1411 110.6752 109.9418 116.0451 118.4949 125.4074 129.7166 125.5127 104.731 105.2617 133.2852 120.9634 106.1072 130.1651 123.4671 112.3022 125.8293 121.8257 111.4618 126.7912 121.747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 5 5 6 6 2 2 6 6 1 1 7 7 10 10 19 19 4 4 4 19 19 19 4 4 10 10 3 3 8 8 3 3 3 15 15 15 29 29 29 3 3 3 11 11 11 29 29 29 2 2 3 3 19 19 22 22 19 19 21 21 20 20 24 24 20 20 26 26 21 21 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 2 2 2 2 5 5 5 5 19 19 19 19 4 4 4 4 10 10 10 10 10 10 19 19 19 19 5 5 5 5 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 7 19 7 19 4 9 4 9 3 20 3 20 5 8 5 8 11 15 29 11 15 29 2 20 2 20 1 9 1 9 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 22 28 22 179.3713 -1.5664 0.0331 179.0955 0.1029 -179.2803 179.4414 0.0582 1.8168 -175.6897 -179.1153 3.3782 -178.5974 1.0701 -0.6806 178.9869 65.5505 -63.087 -178.9936 -112.48 118.8825 2.9759 -0.6905 176.6207 177.2362 -5.4527 0.9843 -179.6266 -178.6905 0.6986 53.139 173.1789 -66.7949 -177.8947 -57.8548 62.1714 -61.7134 58.3265 178.3527 -51.6264 68.3565 -171.8238 179.6323 -60.3848 59.4349 63.5677 -176.4494 -56.6297 154.0568 -28.5938 -23.1943 154.1551 176.3819 -11.8928 -1.3874 170.3378 -174.6703 -0.4939 3.2218 177.3982 -0.7699 176.8745 -173.7522 3.8923 -3.7903 176.2099 -178.457 1.5433 3.1333 -176.867 -174.6191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 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 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 7 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 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 5 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:11,15,1,5,23,25,2,4,21,22,19,3,20,10/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4/rA:29nC3C3C3C3C3HHHHN4CHHHCHHHC3BC3C3C3HC3HHHH/rB:s1;;s3;s1s4;s1;s2;s4;s5;s3;s10;s11;s11;s11;s10;s15;s15;s15;s2s3;s19;s20;s20;s21;s21;s22s23;s22;s23;s25;s10;/rC:-.6,.9529,.8271;.7433,1.2008,1.0609;.6023,3.3454,-.0666;-.7515,3.0767,-.3221;-1.3336,1.8945,.1128;-1.0664,.0418,1.1823;1.3346,.4575,1.5862;-1.3687,3.8036,-.8337;-2.3859,1.7222,-.0885;1.1785,4.5519,-.4506;.9872,5.7325,.3819;.7178,5.4518,1.3979;1.9035,6.3272,.4244;.18,6.3608,-.0233;.9188,5.0566,-1.783;1.0699,4.2725,-2.5264;-.098,5.4653,-1.8959;1.6278,5.8602,-1.993;1.3898,2.356,.5869;2.9267,2.3276,.5827;3.9339,2.6365,-.6065;3.8796,1.8769,1.7723;5.1658,2.4184,-.1284;3.7281,2.9435,-1.6243;5.1337,1.98,1.3118;3.6477,1.5847,2.7901;6.0979,2.521,-.6767;6.0428,1.7812,1.8723;2.206,4.2698,-.4646; 0.000000 1.385871 0.000000 2.822837 2.426982 0.000000 2.419547 2.768768 1.403711 0.000000 1.391055 2.386114 2.425888 1.387609 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4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 H 1S 2S 3PX 3PY 3PZ 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|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 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 H 1S|2S|3PX|3PY|3PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ 1.99657 0.68340 0.75784 0.71969 0.58448 0.49219 0.18636 0.27103 0.37118 0.00332 0.00606 0.00415 0.00993 0.01099 1.99660 0.68625 0.76113 0.71463 0.56687 0.52988 0.21623 0.28662 0.37313 0.00308 0.00679 0.00446 0.01004 0.01168 1.99665 0.68252 0.76144 0.64296 0.62944 0.43328 0.16306 0.15418 0.36724 0.00507 0.00921 0.00676 0.01462 0.01613 1.99652 0.67944 0.74622 0.72742 0.60364 0.46778 0.16460 0.28897 0.39499 0.00316 0.00635 0.00438 0.01020 0.00976 1.99654 0.68653 0.76147 0.71684 0.57350 0.51330 0.29667 0.20100 0.35107 0.00453 0.00397 0.00578 0.01191 0.00901 0.52885 0.28518 0.00303 0.00593 0.00303 0.52932 0.29378 0.00359 0.00526 0.00324 0.52688 0.29454 0.00373 0.00524 0.00337 0.52892 0.28058 0.00782 0.00193 0.00227 1.99718 0.76692 0.86220 0.82809 0.82385 0.83850 0.47505 0.43415 0.42413 0.01204 0.00594 0.01157 0.01117 0.00666 1.99643 0.66025 0.75446 0.63169 0.70217 0.60652 0.36430 0.20739 0.29446 0.00892 0.00315 0.01060 0.00871 0.00765 0.52172 0.25998 0.00227 0.00168 0.00705 0.52290 0.26654 0.00362 0.00521 0.00218 0.52220 0.26785 0.00710 0.00204 0.00192 1.99643 0.65983 0.75941 0.76109 0.56923 0.60818 0.37462 0.36900 0.12676 0.01430 0.00457 0.00763 0.00633 0.00616 0.52127 0.25890 0.00240 0.00558 0.00303 0.52202 0.26675 0.00695 0.00251 0.00163 0.52271 0.26647 0.00379 0.00521 0.00202 1.99718 0.67154 0.79371 0.70130 0.58661 0.52782 0.12137 0.19347 0.33957 0.00428 0.00479 0.00552 0.00721 0.00947 1.99626 0.57407 0.65708 0.32675 0.42380 0.31370 0.08068 0.14205 0.13429 0.01023 0.01510 0.00649 0.01423 0.01139 1.99704 0.65943 0.75518 0.62683 0.68220 0.57445 0.26767 0.42133 0.32889 0.00504 0.00626 0.00437 0.00487 0.00449 1.99700 0.66843 0.75745 0.61498 0.67917 0.57382 0.23164 0.37606 0.32771 0.00395 0.00659 0.00403 0.00550 0.00588 1.99666 0.69674 0.78069 0.56926 0.64292 0.52681 0.23705 0.31998 0.27351 0.00766 0.00907 0.00513 0.00837 0.00741 0.52561 0.32982 0.00248 0.00405 0.00651 1.99663 0.68909 0.77820 0.59103 0.64381 0.52112 0.22802 0.33528 0.28762 0.00603 0.01040 0.00500 0.00810 0.00708 0.52597 0.31882 0.00274 0.00433 0.00570 0.52942 0.29420 0.00649 0.00257 0.00285 0.52898 0.29996 0.00576 0.00260 0.00363 0.48821 0.13411 0.01529 0.00458 0.00399 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 25 26 27 28 29 C C C C C H H H H N C H H H C H H H C B C C C H C H H H H -0.097186 -0.167403 0.117436 -0.103435 -0.132131 0.173972 0.164808 0.166242 0.178482 -0.497434 -0.256708 0.207308 0.199550 0.198881 -0.263547 0.208813 0.200138 0.199803 0.036175 0.293861 -0.338052 -0.252210 -0.081270 0.131529 -0.107426 0.142445 0.164479 0.159060 0.353819 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 45 46 47 48 49 50 51 52 53 54 O O O O O V V V V V -0.458308 -0.455963 -0.405865 -0.403064 -0.357566 -0.094670 -0.012979 -0.005574 0.066501 0.088691 1.456277 1.260547 1.187967 1.120045 1.145394 1.033123 1.373618 1.348194 1.221976 1.216950 5.418319112371D+02 6.0348 19.3914 -1.3991 20.3569 -45.9857 16.0582 -72.5345 24.5656 -0.1999 -14.8200 -11.8317 50.2122 -38.3805 24.5656 -0.1999 -14.8200 -260.0692 -194.8137 -61.6069 -28.2656 -134.6471 -3.5382 -121.6829 -203.6996 -87.0708 -16.4393 -2627.5170 -2436.8587 -507.5517 -718.4830 -77.5750 -574.4130 -241.5015 -177.0466 11.2368 -1147.3083 -651.1797 -794.8675 -11.1032 -152.8531 -330.9221 0 -545.5187255 7.661E-9 1.163E-5 -8.796564,37.3315381,-28.5349741,18.2639507,-0.1486075,-11.0182784 C01 [X(C12H15B1N1)] -0.8103276 2.0427587 -0.8918596 0.000007909 -0.000003207 0.000011495 0.000018257 0.000000683 0.000013911 -0.000001920 -0.000012197 -0.000000512 0.000000297 -0.000014526 0.000002778 0.000005462 -0.000009686 0.000013408 0.000014258 -0.000004142 0.000023006 0.000015109 0.000006828 0.000017104 -0.000002136 -0.000010160 0.000003137 0.000005021 -0.000013913 0.000016703 0.000001719 -0.000016078 -0.000002537 -0.000014733 0.000014280 -0.000011342 -0.000004164 0.000002310 -0.000010954 -0.000011429 -0.000003267 -0.000013705 -0.000013920 -0.000009554 -0.000006249 -0.000014521 -0.000019721 -0.000015111 -0.000011429 -0.000018899 -0.000002032 -0.000008895 -0.000011149 -0.000002003 -0.000011096 -0.000011008 -0.000010427 -0.000010986 0.000006005 0.000008542 0.000017799 0.000009309 -0.000009865 -0.000024826 0.000006084 -0.000003393 0.000013789 0.000012998 0.000005227 0.000006507 -0.000002105 -0.000010867 0.000001306 0.000004429 -0.000000532 0.000006559 0.000032258 0.000009108 0.000013269 0.000015430 0.000003561 -0.000000828 0.000018173 -0.000011185 0.000011127 0.000022624 -0.000005861 -0.000007505 0.000008200 -0.000011405 168.94609999999994 AuxInfo=1/0/N:11,15,1,5,23,25,2,4,21,22,19,3,20,10/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4/rA:29nC3C3C3C3C3HHHHN4CHHHCHHHC3BC3C3C3HC3HHHH/rB:s1;;s3;s1s4;s1;s2;s4;s5;s3;s10;s11;s11;s11;s10;s15;s15;s15;s2s3;s19;s20;s20;s21;s21;s22s23;s22;s23;s25;s10;/rC:-.6754,1.0503,.8984;.7088,1.1585,.9712;.5923,3.3031,-.0587;-.789,3.2343,-.1241;-1.4228,2.0882,.352;-1.1723,.1639,1.2762;1.2838,.3489,1.4082;-1.383,4.0469,-.5288;-2.5035,2.0177,.3016;1.263,4.5354,-.5364;.9348,5.7309,.3035;1.1482,5.4857,1.3427;1.5521,6.5653,-.0286;-.12,5.9717,.1822;1.0503,4.7889,-1.9956;1.3133,3.8846,-2.5424;.005,5.04,-2.167;1.6867,5.6202,-2.298;1.392,2.2829,.4759;2.9498,2.2786,.5051;3.9838,3.0569,-.4141;3.8463,1.4996,1.5479;5.1963,2.7613,.0879;3.8833,3.6154,-1.3418;5.1123,1.8584,1.2913;3.5606,.8722,2.3844;6.1498,3.0832,-.3213;5.9969,1.5642,1.8474;2.2685,4.3628,-.4131; Gaussian 16 GINC-IRENE3274 ZOUBRITL Me_Borole-H+ DZ 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 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:11,15,1,5,23,25,2,4,21,22,19,3,20,10/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4/rA:29nC3C3C3C3C3HHHHN4CHHHCHHHC3BC3C3C3HC3HHHH/rB:s1;;s3;s1s4;s1;s2;s4;s5;s3;s10;s11;s11;s11;s10;s15;s15;s15;s2s3;s19;s20;s20;s21;s21;s22s23;s22;s23;s25;s10;/rC:-.6754,1.0503,.8984;.7088,1.1585,.9712;.5923,3.3031,-.0587;-.789,3.2343,-.1241;-1.4228,2.0882,.352;-1.1723,.1639,1.2762;1.2838,.3489,1.4082;-1.383,4.0469,-.5288;-2.5035,2.0177,.3016;1.263,4.5354,-.5364;.9348,5.7309,.3035;1.1482,5.4857,1.3427;1.5521,6.5653,-.0286;-.12,5.9717,.1822;1.0503,4.7889,-1.9956;1.3133,3.8846,-2.5424;.005,5.04,-2.167;1.6867,5.6202,-2.298;1.392,2.2829,.4759;2.9498,2.2786,.5051;3.9838,3.0569,-.4141;3.8463,1.4996,1.5479;5.1963,2.7613,.0879;3.8833,3.6154,-1.3418;5.1123,1.8584,1.2913;3.5606,.8722,2.3844;6.1498,3.0832,-.3213;5.9969,1.5642,1.8474;2.2685,4.3628,-.4131; Me_Borole-H+ DZ 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 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 3 4 4 5 10 10 10 11 11 11 15 15 15 19 20 20 21 21 22 22 23 23 25 2 5 6 7 19 4 10 19 5 8 9 11 15 29 12 13 14 16 17 18 20 21 22 23 24 25 26 25 27 28 1.3903 1.3908 1.0841 1.0849 1.4058 1.3846 1.4821 1.4022 1.3935 1.0848 1.0842 1.4974 1.4962 1.0277 1.0888 1.0897 1.0888 1.089 1.0887 1.0897 1.5581 1.5874 1.5804 1.3452 1.0875 1.3407 1.0839 1.5067 1.0864 1.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 5 1 1 7 4 4 10 3 3 5 1 1 4 3 3 3 11 11 15 10 10 10 12 12 13 10 10 10 16 16 17 2 2 3 19 19 21 20 20 23 20 20 25 21 21 25 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 5 6 6 7 19 19 10 19 19 5 8 8 4 9 9 11 15 29 15 29 29 12 13 14 13 14 14 16 17 18 17 18 18 3 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 119.835 120.1069 120.0547 119.3851 121.8454 118.763 118.5248 123.4239 118.0199 118.583 121.777 119.6392 120.2398 120.3551 119.4022 112.575 113.0064 105.3345 112.3741 106.3337 106.5278 108.2195 108.4353 109.0489 110.6238 110.2419 110.2129 108.3447 109.2153 108.476 110.1411 110.6752 109.9418 116.0451 118.4949 125.4074 129.7166 125.5127 104.731 105.2617 133.2852 120.9634 106.1072 130.1651 123.4671 112.3022 125.8293 121.8257 111.4618 126.7912 121.747 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 5 5 6 6 2 2 6 6 1 1 7 7 10 10 19 19 4 4 4 19 19 19 4 4 10 10 3 3 8 8 3 3 3 15 15 15 29 29 29 3 3 3 11 11 11 29 29 29 2 2 3 3 19 19 22 22 19 19 21 21 20 20 24 24 20 20 26 26 21 21 27 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 2 2 2 2 5 5 5 5 19 19 19 19 4 4 4 4 10 10 10 10 10 10 19 19 19 19 5 5 5 5 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 7 19 7 19 4 9 4 9 3 20 3 20 5 8 5 8 11 15 29 11 15 29 2 20 2 20 1 9 1 9 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 22 28 22 28 179.3713 -1.5664 0.0331 179.0955 0.1029 -179.2803 179.4414 0.0582 1.8168 -175.6897 -179.1153 3.3782 -178.5974 1.0701 -0.6806 178.9869 65.5505 -63.087 -178.9936 -112.48 118.8825 2.9759 -0.6905 176.6207 177.2362 -5.4527 0.9843 -179.6266 -178.6905 0.6986 53.139 173.1789 -66.7949 -177.8947 -57.8548 62.1714 -61.7134 58.3265 178.3527 -51.6264 68.3565 -171.8238 179.6323 -60.3848 59.4349 63.5677 -176.4494 -56.6297 154.0568 -28.5938 -23.1943 154.1551 176.3819 -11.8928 -1.3874 170.3378 -174.6703 -0.4939 3.2218 177.3982 -0.7699 176.8745 -173.7522 3.8923 -3.7903 176.2099 -178.457 1.5433 3.1333 -176.867 -174.6191 5.3807 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00259 0.00399 0.00430 0.00572 0.00932 0.01227 0.01572 0.01598 0.01731 0.01771 0.02137 0.02285 0.02332 0.02416 0.02707 0.02802 0.02936 0.03048 0.03623 0.04356 0.04786 0.04805 0.04901 0.04948 0.05456 0.05677 0.06389 0.09355 0.09960 0.11009 0.11271 0.11493 0.12051 0.12623 0.13034 0.13273 0.13925 0.14062 0.16078 0.17061 0.17470 0.17767 0.18306 0.18740 0.18944 0.19189 0.19420 0.20151 0.20400 0.21083 0.21376 0.22921 0.27545 0.27992 0.30473 0.32115 0.32654 0.35318 0.35932 0.36016 0.36111 0.36144 0.36264 0.36394 0.36505 0.36753 0.36887 0.36953 0.37074 0.37199 0.37228 0.37297 0.39642 0.41612 0.43645 0.47836 0.48752 0.51567 0.52658 0.59565 0.66343 Angle between quadratic step and forces= 67.77 degrees. 1 2 0.00032777 0.00000010 0.00000010 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 R25 R26 R27 R28 R29 R30 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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.62736 2.62816 2.04872 2.05020 2.65660 2.61646 2.80072 2.64985 2.63339 2.05003 2.04881 2.82962 2.82747 1.94199 2.05762 2.05931 2.05750 2.05792 2.05734 2.05925 2.94435 2.99977 2.98658 2.54211 2.05502 2.53352 2.04835 2.84730 2.05300 2.05139 2.09152 2.09626 2.09535 2.08366 2.12660 2.07280 2.06865 2.15415 2.05984 2.06966 2.12541 2.08810 2.09858 2.10059 2.08396 1.96480 1.97233 1.83843 1.96130 1.85587 1.85926 1.88879 1.89255 1.90326 1.93075 1.92408 1.92358 1.89097 1.90617 1.89326 1.92233 1.93165 1.91885 2.02537 2.06813 2.18877 2.26398 2.19061 1.82790 1.83716 2.32627 2.11121 1.85192 2.27181 2.15491 1.96004 2.19614 2.12626 1.94538 2.21292 2.12489 3.13062 -0.02734 0.00058 3.12581 0.00180 -3.12903 3.13184 0.00102 0.03171 -3.06636 -3.12615 0.05896 -3.11711 0.01868 -0.01188 3.12391 1.14407 -1.10108 -3.12403 -1.96315 2.07489 0.05194 -0.01205 3.08261 3.09335 -0.09517 0.01718 -3.13508 -3.11874 0.01219 0.92745 3.02254 -1.16579 -3.10485 -1.00976 1.08510 -1.07710 1.01799 3.11284 -0.90105 1.19305 -2.99889 3.13518 -1.05391 1.03733 1.10947 -3.07962 -0.98837 2.68880 -0.49906 -0.40482 2.69051 3.07845 -0.20757 -0.02422 2.97296 -3.04857 -0.00862 0.05623 3.09618 -0.01344 3.08704 -3.03255 0.06793 -0.06615 3.07544 -3.11466 0.02694 0.05469 -3.08691 -3.04768 0.09391 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 0.00000 -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 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00004 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00007 0.00004 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 0.00004 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00005 0.00003 -0.00004 -0.00003 -0.00006 0.00001 0.00001 -0.00002 -0.00003 0.00009 -0.00002 -0.00000 -0.00005 0.00008 0.00002 -0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00013 -0.00011 -0.00000 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00002 -0.00000 0.00004 0.00004 0.00004 0.00004 -0.00005 -0.00002 -0.00005 -0.00002 0.00003 0.00024 0.00003 0.00024 0.00010 0.00007 0.00007 0.00003 0.00019 0.00016 0.00016 0.00022 0.00019 0.00019 -0.00009 -0.00031 -0.00012 -0.00034 0.00000 -0.00003 0.00004 0.00001 0.00031 0.00026 0.00038 0.00033 0.00028 0.00040 0.00029 0.00024 0.00035 0.00084 0.00092 0.00084 0.00083 0.00091 0.00084 0.00088 0.00096 0.00089 0.00018 0.00024 0.00040 0.00046 0.00007 0.00017 0.00002 0.00012 -0.00003 0.00009 0.00002 0.00014 -0.00006 0.00008 -0.00016 -0.00002 -0.00005 0.00013 -0.00016 0.00002 0.00007 -0.00010 -0.00005 -0.00022 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00004 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00007 0.00004 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00003 0.00004 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00005 0.00003 -0.00004 -0.00003 -0.00006 0.00001 0.00001 -0.00002 -0.00003 0.00009 -0.00002 -0.00000 -0.00005 0.00008 0.00002 -0.00004 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00013 -0.00011 -0.00000 0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00002 -0.00000 0.00004 0.00004 0.00004 0.00004 -0.00005 -0.00002 -0.00005 -0.00002 0.00003 0.00024 0.00003 0.00024 0.00010 0.00007 0.00007 0.00003 0.00019 0.00016 0.00016 0.00022 0.00019 0.00019 -0.00009 -0.00031 -0.00012 -0.00034 0.00000 -0.00003 0.00004 0.00001 0.00031 0.00026 0.00038 0.00033 0.00028 0.00040 0.00029 0.00024 0.00035 0.00084 0.00092 0.00084 0.00083 0.00091 0.00084 0.00088 0.00096 0.00089 0.00018 0.00024 0.00040 0.00046 0.00007 0.00017 0.00002 0.00012 -0.00003 0.00009 0.00002 0.00014 -0.00006 0.00008 -0.00016 -0.00002 -0.00005 0.00013 -0.00016 0.00002 0.00007 -0.00010 -0.00005 -0.00022 2.62737 2.62816 2.04872 2.05019 2.65658 2.61645 2.80071 2.64984 2.63339 2.05004 2.04881 2.82967 2.82749 1.94198 2.05762 2.05931 2.05750 2.05792 2.05734 2.05925 2.94437 2.99970 2.98662 2.54212 2.05501 2.53351 2.04835 2.84728 2.05300 2.05138 2.09153 2.09626 2.09534 2.08367 2.12659 2.07281 2.06864 2.15416 2.05983 2.06965 2.12538 2.08814 2.09858 2.10059 2.08397 1.96479 1.97234 1.83848 1.96133 1.85583 1.85923 1.88873 1.89256 1.90327 1.93073 1.92406 1.92366 1.89095 1.90616 1.89322 1.92240 1.93167 1.91881 2.02538 2.06812 2.18876 2.26396 2.19062 1.82791 1.83716 2.32639 2.11110 1.85192 2.27182 2.15491 1.96006 2.19610 2.12628 1.94536 2.21294 2.12488 3.13065 -0.02730 0.00061 3.12584 0.00174 -3.12906 3.13179 0.00099 0.03174 -3.06613 -3.12612 0.05920 -3.11701 0.01874 -0.01181 3.12394 1.14426 -1.10091 -3.12387 -1.96292 2.07508 0.05213 -0.01214 3.08230 3.09324 -0.09551 0.01718 -3.13510 -3.11870 0.01220 0.92776 3.02280 -1.16542 -3.10451 -1.00948 1.08549 -1.07681 1.01823 3.11319 -0.90021 1.19396 -2.99805 3.13600 -1.05300 1.03817 1.11035 -3.07866 -0.98748 2.68898 -0.49882 -0.40441 2.69098 3.07852 -0.20740 -0.02419 2.97307 -3.04860 -0.00853 0.05625 3.09632 -0.01349 3.08712 -3.03271 0.06791 -0.06620 3.07557 -3.11482 0.02695 0.05476 -3.08701 -3.04773 0.09369 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001671 0.000328 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.210239e-08 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 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 3 4 4 5 10 10 10 11 11 11 15 15 15 19 20 20 21 21 22 22 23 23 25 2 5 6 7 19 4 10 19 5 8 9 11 15 29 12 13 14 16 17 18 20 21 22 23 24 25 26 25 27 28 1.3903 1.3908 1.0841 1.0849 1.4058 1.3846 1.4821 1.4022 1.3935 1.0848 1.0842 1.4974 1.4962 1.0277 1.0888 1.0897 1.0888 1.089 1.0887 1.0897 1.5581 1.5874 1.5804 1.3452 1.0875 1.3407 1.0839 1.5067 1.0864 1.0855 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 5 1 1 7 4 4 10 3 3 5 1 1 4 3 3 3 11 11 15 10 10 10 12 12 13 10 10 10 16 16 17 2 2 3 19 19 21 20 20 23 20 20 25 21 21 25 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 5 6 6 7 19 19 10 19 19 5 8 8 4 9 9 11 15 29 15 29 29 12 13 14 13 14 14 16 17 18 17 18 18 3 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 119.835 120.1069 120.0547 119.3851 121.8454 118.763 118.5248 123.4239 118.0199 118.583 121.777 119.6392 120.2398 120.3551 119.4022 112.575 113.0064 105.3345 112.3741 106.3337 106.5278 108.2195 108.4353 109.0489 110.6238 110.2419 110.2129 108.3447 109.2153 108.476 110.1411 110.6752 109.9418 116.0451 118.4949 125.4074 129.7166 125.5127 104.731 105.2617 133.2852 120.9634 106.1072 130.1651 123.4671 112.3022 125.8293 121.8257 111.4618 126.7912 121.747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 5 5 6 6 2 2 6 6 1 1 7 7 10 10 19 19 4 4 4 19 19 19 4 4 10 10 3 3 8 8 3 3 3 15 15 15 29 29 29 3 3 3 11 11 11 29 29 29 2 2 3 3 19 19 22 22 19 19 21 21 20 20 24 24 20 20 26 26 21 21 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 2 2 2 2 5 5 5 5 19 19 19 19 4 4 4 4 10 10 10 10 10 10 19 19 19 19 5 5 5 5 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 7 19 7 19 4 9 4 9 3 20 3 20 5 8 5 8 11 15 29 11 15 29 2 20 2 20 1 9 1 9 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 22 28 22 179.3713 -1.5664 0.0331 179.0955 0.1029 -179.2803 179.4414 0.0582 1.8168 -175.6897 -179.1153 3.3782 -178.5974 1.0701 -0.6806 178.9869 65.5505 -63.087 -178.9936 -112.48 118.8825 2.9759 -0.6905 176.6207 177.2362 -5.4527 0.9843 -179.6266 -178.6905 0.6986 53.139 173.1789 -66.7949 -177.8947 -57.8548 62.1714 -61.7134 58.3265 178.3527 -51.6264 68.3565 -171.8238 179.6323 -60.3848 59.4349 63.5677 -176.4494 -56.6297 154.0568 -28.5938 -23.1943 154.1551 176.3819 -11.8928 -1.3874 170.3378 -174.6703 -0.4939 3.2218 177.3982 -0.7699 176.8745 -173.7522 3.8923 -3.7903 176.2099 -178.457 1.5433 3.1333 -176.867 -174.6191 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.390339 0.000000 2.756484 2.381947 0.000000 2.414177 2.784275 1.384573 0.000000 1.390764 2.406501 2.388551 1.393529 0.000000 1.084134 2.149552 3.840617 3.396364 2.149381 0.000000 2.142515 1.084917 3.370080 3.869133 3.386158 2.466514 0.000000 3.393680 3.868904 2.162379 1.084831 2.148024 4.287231 4.953677 0.000000 2.152599 3.391927 3.371349 2.144955 1.084184 2.481631 4.283997 2.462311 0.000000 4.238138 3.739459 1.482077 2.464439 3.740490 5.322220 4.616162 2.690652 4.607314 0.000000 4.985412 4.626378 2.478418 3.063868 4.339308 6.031354 5.505260 2.983391 5.060594 1.497371 0.000000 4.816214 4.365305 2.652720 3.312595 4.374296 5.806117 5.139061 3.461154 5.142543 2.108844 1.088847 0.000000 6.019617 5.562712 3.400561 4.072498 5.388767 7.078295 6.385902 3.899616 6.102234 2.112269 1.089741 1.791371 0.000000 5.004101 4.947317 2.772479 2.834506 4.099657 6.002860 5.923636 2.409391 4.618325 2.119374 1.088781 1.786441 1.786859 0.000000 5.032874 4.700852 2.483672 3.049941 4.349824 6.085609 5.599417 2.936459 5.058283 1.496231 2.487260 3.411658 2.697490 2.740693 0.000000 4.881266 4.488019 2.650758 3.269646 4.369279 5.882418 5.301784 3.369080 5.112892 2.109570 3.413386 4.205366 3.682724 3.719377 1.089002 0.000000 5.077116 5.040829 2.794045 2.839780 4.134865 6.084239 6.035235 2.365651 4.639075 2.120425 2.728650 3.718070 3.048464 2.530310 1.088699 1.785405 0.000000 6.056384 5.616978 3.403057 4.067822 5.400564 7.121743 6.456350 3.876595 6.106847 2.111770 2.710266 3.682814 2.462069 3.088580 1.089707 1.792026 1.783810 0.000000 2.443748 1.405810 1.402240 2.454015 2.824213 3.421392 2.149685 3.438288 3.908389 2.472941 3.482472 3.327073 4.315002 3.997493 3.536222 3.417825 4.063334 4.349577 0.000000 3.847785 2.548309 2.631651 3.910034 4.379394 4.696554 2.704575 4.792618 5.463317 3.003968 4.002426 3.772731 4.540317 4.813260 4.020368 3.813784 4.841316 4.540871 1.558081 0.000000 5.239927 4.030929 3.418913 4.784876 5.545793 6.149057 4.236021 5.458490 6.608824 3.099010 4.118389 4.126276 4.286057 5.068793 3.755782 3.513704 4.778749 3.923775 2.847512 1.587408 0.000000 4.590148 3.208227 4.052440 5.224064 5.435008 5.200340 2.812490 6.176283 6.491600 4.498221 5.284746 4.817763 5.780079 6.131559 5.585054 5.369788 6.410217 6.036042 2.790367 1.580429 2.508684 0.000000 6.169357 4.846295 4.638085 6.007714 6.658416 6.979712 4.782286 6.732001 7.738533 4.359882 5.198568 5.038290 5.269167 6.211193 5.063713 4.822658 6.101430 5.116959 3.853807 2.335316 1.345226 2.354958 0.000000 5.690314 4.632891 3.546038 4.843389 5.775423 6.657704 4.998976 5.346086 6.785604 2.891595 3.984419 4.264436 3.982540 4.888877 3.135321 2.849364 4.213325 3.123862 3.359453 2.463659 1.087472 3.581642 2.120735 0.000000 5.857051 4.470255 4.933568 6.222703 6.606210 6.509004 4.117027 7.091596 7.681455 5.032316 5.781252 5.373476 6.047432 6.747315 5.990875 5.764959 6.940271 6.226434 3.832176 2.338988 2.370279 1.340680 1.506724 3.395635 0.000000 4.492700 3.195652 4.548549 5.549045 5.517575 4.912258 2.532018 6.557813 6.513342 5.218191 5.901824 5.309379 6.501343 6.663447 6.389533 6.196634 7.122429 6.926738 3.214879 2.425394 3.575393 1.083940 3.393753 4.638265 2.138954 0.000000 7.225185 5.914325 5.568023 6.943239 7.667243 8.042766 5.843401 7.596974 8.740828 5.102582 5.881875 5.792866 5.774886 6.921527 5.631773 5.382085 6.707801 5.501151 4.890018 3.401499 2.168151 3.362712 1.086398 2.541938 2.275275 4.348892 0.000000 6.759037 5.375537 5.988923 7.261214 7.586981 7.326918 4.887060 8.140830 8.651679 6.076291 6.735716 6.256484 6.948869 7.721153 7.045287 6.825759 8.006299 7.225908 4.858264 3.405413 3.375715 2.172345 2.273732 4.341179 1.085547 2.588908 2.652219 0.000000 4.621607 3.823173 2.014497 3.271910 4.402801 5.685372 4.516469 3.666920 5.364904 1.027659 2.040517 2.366201 2.347721 2.940711 2.041967 2.382223 2.942516 2.339285 2.425860 2.377318 2.155842 3.812217 3.374624 2.007155 4.155031 4.656191 4.087830 5.181090 0.000000 0.9782973 0.5623240 0.3935888 1 -545.518725519 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 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=1439802793. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.21D-14 1.11D-09 XBig12= 1.01D+02 5.39D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.21D-14 1.11D-09 XBig12= 8.12D+00 6.08D-01. 87 vectors produced by pass 2 Test12= 1.21D-14 1.11D-09 XBig12= 2.64D-01 1.37D-01. 87 vectors produced by pass 3 Test12= 1.21D-14 1.11D-09 XBig12= 1.88D-03 5.05D-03. 87 vectors produced by pass 4 Test12= 1.21D-14 1.11D-09 XBig12= 8.91D-06 4.20D-04. 87 vectors produced by pass 5 Test12= 1.21D-14 1.11D-09 XBig12= 4.68D-08 2.25D-05. 77 vectors produced by pass 6 Test12= 1.21D-14 1.11D-09 XBig12= 2.31D-10 1.72D-06. 8 vectors produced by pass 7 Test12= 1.21D-14 1.11D-09 XBig12= 9.79D-13 9.62D-08. 3 vectors produced by pass 8 Test12= 1.21D-14 1.11D-09 XBig12= 3.93D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 610 with 90 vectors. Isotropic polarizability for W= 0.000000 154.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 45 46 47 48 49 50 51 52 53 54 O O O O O V V V V V -0.458308 -0.455963 -0.405865 -0.403064 -0.357566 -0.094670 -0.012979 -0.005574 0.066501 0.088691 1.456277 1.260547 1.187967 1.120045 1.145394 1.033123 1.373618 1.348194 1.221976 1.216950 5.418319128200D+02 PT23926.900S 2021-04-18T18:05:16.000 -10.37619 -10.37373 -10.37178 -10.36646 -10.36370 -10.35824 -10.33166 -10.32330 -6.92010 -1.20127 -1.03325 -0.98159 -0.93298 -0.92619 -0.92353 -0.86775 -0.85749 -0.80242 -0.76857 -0.75782 -0.72213 -0.69809 -0.66418 -0.65781 -0.65522 -0.64855 -0.61479 -0.60675 -0.58985 -0.58920 -0.57485 -0.56284 -0.56137 -0.54019 -0.53230 -0.53006 -0.50468 -0.49601 -0.47832 -0.45831 -0.45596 -0.40587 -0.40306 -0.35757 -0.09467 -0.01298 -0.00557 0.06650 0.08869 0.10183 0.11059 0.12653 0.13540 0.13838 0.14352 0.14661 0.16301 0.17112 0.17681 0.18332 0.19352 0.19759 0.20338 0.21214 0.21855 0.22165 0.23633 0.24529 0.26302 0.27307 0.28249 0.31910 0.33581 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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 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 H 1S 2S 3PX 3PY 3PZ 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 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 H 1S 2S 3PX 3PY 3PZ 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|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 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 H 1S|2S|3PX|3PY|3PZ|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ 1.99657 0.68340 0.75784 0.71969 0.58448 0.49219 0.18636 0.27103 0.37118 0.00332 0.00606 0.00415 0.00993 0.01099 1.99660 0.68625 0.76113 0.71463 0.56687 0.52988 0.21623 0.28662 0.37313 0.00308 0.00679 0.00446 0.01004 0.01168 1.99665 0.68252 0.76144 0.64296 0.62944 0.43328 0.16306 0.15418 0.36724 0.00507 0.00921 0.00676 0.01462 0.01613 1.99652 0.67944 0.74622 0.72742 0.60364 0.46778 0.16460 0.28897 0.39499 0.00316 0.00635 0.00438 0.01020 0.00976 1.99654 0.68653 0.76147 0.71684 0.57350 0.51330 0.29667 0.20100 0.35107 0.00453 0.00397 0.00578 0.01191 0.00901 0.52885 0.28518 0.00303 0.00593 0.00303 0.52932 0.29378 0.00359 0.00526 0.00324 0.52688 0.29454 0.00373 0.00524 0.00337 0.52892 0.28058 0.00782 0.00193 0.00227 1.99718 0.76692 0.86220 0.82809 0.82385 0.83850 0.47505 0.43415 0.42413 0.01204 0.00594 0.01157 0.01117 0.00666 1.99643 0.66025 0.75446 0.63169 0.70217 0.60652 0.36430 0.20739 0.29446 0.00892 0.00315 0.01060 0.00871 0.00765 0.52172 0.25998 0.00227 0.00168 0.00705 0.52290 0.26654 0.00362 0.00521 0.00218 0.52220 0.26785 0.00710 0.00204 0.00192 1.99643 0.65983 0.75941 0.76109 0.56923 0.60818 0.37462 0.36900 0.12676 0.01430 0.00457 0.00763 0.00633 0.00616 0.52127 0.25890 0.00240 0.00558 0.00303 0.52202 0.26675 0.00695 0.00251 0.00163 0.52271 0.26647 0.00379 0.00521 0.00202 1.99718 0.67154 0.79371 0.70130 0.58661 0.52782 0.12137 0.19347 0.33957 0.00428 0.00479 0.00552 0.00721 0.00947 1.99626 0.57407 0.65708 0.32675 0.42380 0.31370 0.08068 0.14205 0.13429 0.01023 0.01510 0.00649 0.01423 0.01139 1.99704 0.65943 0.75518 0.62683 0.68220 0.57445 0.26767 0.42133 0.32889 0.00504 0.00626 0.00437 0.00487 0.00449 1.99700 0.66843 0.75745 0.61498 0.67917 0.57382 0.23164 0.37606 0.32771 0.00395 0.00659 0.00403 0.00550 0.00588 1.99666 0.69674 0.78069 0.56926 0.64292 0.52681 0.23705 0.31998 0.27351 0.00766 0.00907 0.00513 0.00837 0.00741 0.52561 0.32982 0.00248 0.00405 0.00651 1.99663 0.68909 0.77820 0.59103 0.64381 0.52112 0.22802 0.33528 0.28762 0.00603 0.01040 0.00500 0.00810 0.00708 0.52597 0.31882 0.00274 0.00433 0.00570 0.52942 0.29420 0.00649 0.00257 0.00285 0.52898 0.29996 0.00576 0.00260 0.00363 0.48821 0.13411 0.01529 0.00458 0.00399 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 25 26 27 28 29 C C C C C H H H H N C H H H C H H H C B C C C H C H H H H -0.097187 -0.167403 0.117436 -0.103435 -0.132131 0.173972 0.164808 0.166242 0.178482 -0.497434 -0.256708 0.207308 0.199550 0.198881 -0.263547 0.208813 0.200138 0.199803 0.036175 0.293861 -0.338052 -0.252209 -0.081270 0.131529 -0.107427 0.142445 0.164479 0.159060 0.353819 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 11 15 19 20 21 22 23 25 C C C C C N C C C B C C C C 0.076785 -0.002595 0.117436 0.062807 0.046351 -0.143615 0.349031 0.345208 0.036175 0.293861 -0.206523 -0.109763 0.083209 0.051633 1.00000 218.729 3.846 139.654 7.603 -40.009 105.226 201.677 3.460 139.937 6.736 -34.584 109.781 -0.0006 -0.0005 0.0005 15.3908 25.6268 34.4294 65.1346 78.9003 111.8462 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 64.9974 76.7486 111.0404 141.6165 153.0729 193.3613 227.0566 257.1174 292.6588 303.4256 339.1896 348.1905 401.3147 418.1290 457.8505 529.2175 566.0337 608.0908 633.7275 650.9327 707.9754 749.8093 768.2518 783.2907 791.4037 795.2256 800.4282 916.7626 926.6766 946.6965 1003.0937 1005.3979 1023.4717 1034.1052 1038.1835 1044.4464 1058.1621 1081.8303 1092.6039 1125.6558 1144.1823 1147.9632 1178.4886 1194.5907 1212.0509 1240.2308 1286.5345 1300.7871 1322.5600 1343.6635 1360.3478 1396.7402 1458.1700 1468.8481 1480.4588 1497.6947 1509.0516 1516.5311 1517.5743 1526.8564 1541.3115 1559.5790 1634.0163 1654.0775 1666.9555 1702.0190 3115.3180 3118.5033 3202.0656 3224.2016 3225.4834 3227.8998 3231.0372 3233.1134 3235.5817 3235.9594 3237.4610 3246.4354 3254.4665 3256.9871 3411.2392 3.9126 3.1334 3.6541 3.7103 2.3688 4.2270 2.8804 1.2450 1.2038 3.7586 3.3578 3.3129 3.3265 2.4875 3.5863 3.5586 3.2343 3.4550 2.6486 6.6097 4.1547 2.1039 4.1167 1.5684 2.5893 1.6511 2.1511 1.4510 2.3825 3.1695 3.7665 1.4824 1.3119 1.9206 1.5785 1.3516 2.7785 1.1799 2.2224 1.5303 1.6160 1.1701 1.5848 1.9547 1.1267 1.5479 2.0032 2.4831 1.8420 1.5773 3.4593 1.7127 1.1862 1.1929 1.3382 1.1069 1.5653 1.1041 1.2096 1.0766 1.2337 1.6970 7.4253 5.2016 5.5899 5.5306 1.0317 1.0308 1.0871 1.1069 1.0932 1.1078 1.1005 1.0963 1.0990 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AuxInfo=1/0/N:11,15,1,5,23,25,2,4,21,22,19,3,20,10/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4/rA:29nC3C3C3C3C3HHHHN4CHHHCHHHC3BC3C3C3HC3HHHH/rB:s1;;s3;s1s4;s1;s2;s4;s5;s3;s10;s11;s11;s11;s10;s15;s15;s15;s2s3;s19;s20;s20;s21;s21;s22s23;s22;s23;s25;s10;/rC:-.6754,1.0503,.8984;.7088,1.1585,.9712;.5923,3.3031,-.0587;-.789,3.2343,-.1241;-1.4228,2.0882,.352;-1.1723,.1639,1.2762;1.2838,.3489,1.4082;-1.383,4.0469,-.5288;-2.5035,2.0177,.3016;1.263,4.5354,-.5364;.9348,5.7309,.3035;1.1482,5.4857,1.3427;1.5521,6.5653,-.0286;-.12,5.9717,.1822;1.0503,4.7889,-1.9956;1.3133,3.8846,-2.5424;.005,5.04,-2.167;1.6867,5.6202,-2.298;1.392,2.2829,.4759;2.9498,2.2786,.5051;3.9838,3.0569,-.4141;3.8463,1.4996,1.5479;5.1963,2.7613,.0879;3.8833,3.6154,-1.3418;5.1123,1.8584,1.2913;3.5606,.8722,2.3844;6.1498,3.0832,-.3213;5.9969,1.5642,1.8474;2.2685,4.3628,-.4131; Gaussian 16 GINC-IRENE3274 ZOUBRITL Me_Borole-H+ ES64L-G16RevC.01 18-Apr-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) 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 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:11,15,1,5,23,25,2,4,21,22,19,3,20,10/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4/rA:29nC3C3C3C3C3HHHHN4CHHHCHHHC3BC3C3C3HC3HHHH/rB:s1;;s3;s1s4;s1;s2;s4;s5;s3;s10;s11;s11;s11;s10;s15;s15;s15;s2s3;s19;s20;s20;s21;s21;s22s23;s22;s23;s25;s10;/rC:-.6754,1.0503,.8984;.7088,1.1585,.9712;.5923,3.3031,-.0587;-.789,3.2343,-.1241;-1.4228,2.0882,.352;-1.1723,.1639,1.2762;1.2838,.3489,1.4082;-1.383,4.0469,-.5288;-2.5035,2.0177,.3016;1.263,4.5354,-.5364;.9348,5.7309,.3035;1.1482,5.4857,1.3427;1.5521,6.5653,-.0286;-.12,5.9717,.1822;1.0503,4.7889,-1.9956;1.3133,3.8846,-2.5424;.005,5.04,-2.167;1.6867,5.6202,-2.298;1.392,2.2829,.4759;2.9498,2.2786,.5051;3.9838,3.0569,-.4141;3.8463,1.4996,1.5479;5.1963,2.7613,.0879;3.8833,3.6154,-1.3418;5.1123,1.8584,1.2913;3.5606,.8722,2.3844;6.1498,3.0832,-.3213;5.9969,1.5642,1.8474;2.2685,4.3628,-.4131; NProcShared=64 Mem=60GB OldChk=Me_Borole-H+_DZ.chk Chk=Me_Borole-H+.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=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 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=4,18=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=2,14=-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 1/6=300,8=4,18=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 Me_Borole-H+ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_Borole-H+.chk" Charge = 1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00399 0.00432 0.00574 0.00927 0.01089 0.01555 0.01598 0.01732 0.01771 0.02116 0.02280 0.02333 0.02415 0.02707 0.02803 0.02932 0.03047 0.03623 0.04369 0.04768 0.04796 0.04901 0.04949 0.05432 0.05673 0.06221 0.09358 0.09955 0.11010 0.11271 0.11490 0.12051 0.12623 0.13027 0.13274 0.13924 0.14067 0.16089 0.17070 0.17461 0.17794 0.18306 0.18736 0.18946 0.19187 0.19421 0.20150 0.20401 0.21084 0.21359 0.22956 0.27539 0.27983 0.30485 0.32162 0.32658 0.35331 0.35929 0.36009 0.36120 0.36146 0.36293 0.36439 0.36529 0.36778 0.36889 0.37001 0.37083 0.37200 0.37270 0.37319 0.39659 0.41686 0.43654 0.47851 0.48759 0.51568 0.53938 0.60444 0.66293 -1.73552105e-09 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 R26 R27 R28 R29 R30 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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.62253 2.62350 2.04661 2.04773 2.65397 2.61128 2.79857 2.64581 2.62880 2.04751 2.04672 2.82768 2.82518 1.93734 2.05598 2.05764 2.05534 2.05621 2.05530 2.05752 2.94155 2.99827 2.98501 2.53703 2.05321 2.52854 2.04631 2.84624 2.05089 2.04939 2.09169 2.09612 2.09532 2.08285 2.12587 2.07434 2.06821 2.15201 2.06237 2.07167 2.12424 2.08726 2.09810 2.10062 2.08442 1.96436 1.97299 1.83975 1.96152 1.85466 1.85866 1.88888 1.89134 1.90247 1.93068 1.92496 1.92461 1.89065 1.90597 1.89220 1.92331 1.93151 1.91952 2.02650 2.06597 2.18956 2.26605 2.19345 1.82324 1.84118 2.32525 2.10897 1.85534 2.27198 2.15214 1.95817 2.19493 2.12942 1.94466 2.21108 2.12744 3.13089 -0.02764 0.00015 3.12481 0.00064 -3.12991 3.13138 0.00083 0.03330 -3.05945 -3.12515 0.06528 -3.11578 0.02026 -0.01180 3.12424 1.14848 -1.09715 -3.12052 -1.95746 2.08010 0.05673 -0.01355 3.07529 3.09055 -0.10380 0.01847 -3.13406 -3.11769 0.01297 0.92645 3.02081 -1.16745 -3.10514 -1.01078 1.08414 -1.07874 1.01563 3.11055 -0.90385 1.19114 -3.00073 3.13223 -1.05596 1.03535 1.10823 -3.07997 -0.98865 2.69459 -0.48434 -0.39316 2.71109 3.08864 -0.19089 -0.02163 2.98203 -3.05888 -0.00939 0.05310 3.10259 -0.01454 3.08819 -3.03919 0.06355 -0.06365 3.07897 -3.12105 0.02157 0.05363 -3.08893 -3.05077 0.08985 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00009 -0.00009 -0.00007 -0.00007 -0.00007 -0.00006 -0.00007 -0.00006 0.00027 0.00024 0.00028 0.00026 -0.00002 0.00011 -0.00000 0.00013 0.00003 0.00008 0.00001 0.00006 -0.00000 0.00005 -0.00012 -0.00006 -0.00001 0.00000 -0.00005 -0.00004 0.00001 -0.00000 -0.00004 -0.00005 0.00005 0.00004 0.00002 0.00002 0.00002 0.00005 0.00001 0.00004 0.00004 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 0.00002 0.00001 0.00004 0.00002 0.00004 0.00002 0.00001 0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00003 0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00007 -0.00002 -0.00007 -0.00004 -0.00005 -0.00003 -0.00004 -0.00009 -0.00014 -0.00012 -0.00011 -0.00016 -0.00014 0.00003 0.00008 0.00005 0.00010 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00000 0.00003 0.00002 0.00004 0.00003 0.00002 0.00004 0.00004 0.00003 0.00003 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00003 0.00006 -0.00008 0.00002 0.00014 0.00008 0.00006 0.00000 -0.00014 -0.00013 -0.00007 -0.00006 -0.00003 -0.00005 0.00002 0.00000 0.00005 0.00005 0.00004 0.00004 -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 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00005 -0.00002 -0.00005 -0.00005 -0.00006 -0.00001 -0.00003 -0.00018 -0.00020 -0.00019 -0.00021 -0.00024 -0.00022 0.00003 0.00006 0.00007 0.00010 -0.00001 -0.00000 0.00000 0.00001 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00007 -0.00008 -0.00008 -0.00006 -0.00007 -0.00006 0.00024 0.00030 0.00020 0.00027 0.00011 0.00019 0.00006 0.00014 -0.00012 -0.00006 -0.00006 -0.00000 -0.00004 0.00001 -0.00010 -0.00006 0.00004 0.00005 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 -0.00005 2.62252 2.62350 2.04661 2.04773 2.65397 2.61128 2.79857 2.64581 2.62880 2.04751 2.04672 2.82768 2.82519 1.93733 2.05599 2.05764 2.05534 2.05622 2.05530 2.05752 2.94154 2.99828 2.98502 2.53703 2.05322 2.52853 2.04631 2.84624 2.05089 2.04939 2.09169 2.09612 2.09532 2.08284 2.12587 2.07434 2.06821 2.15202 2.06237 2.07167 2.12423 2.08727 2.09810 2.10062 2.08442 1.96437 1.97297 1.83975 1.96154 1.85464 1.85866 1.88887 1.89134 1.90247 1.93068 1.92497 1.92461 1.89067 1.90597 1.89220 1.92330 1.93151 1.91952 2.02649 2.06598 2.18956 2.26607 2.19344 1.82323 1.84119 2.32527 2.10895 1.85535 2.27199 2.15213 1.95817 2.19493 2.12942 1.94466 2.21108 2.12744 3.13089 -0.02764 0.00016 3.12481 0.00066 -3.12990 3.13140 0.00084 0.03327 -3.05951 -3.12518 0.06523 -3.11583 0.02020 -0.01181 3.12421 1.14830 -1.09735 -3.12071 -1.95767 2.07986 0.05651 -0.01352 3.07535 3.09062 -0.10370 0.01846 -3.13406 -3.11768 0.01298 0.92639 3.02075 -1.16751 -3.10520 -1.01083 1.08409 -1.07879 1.01557 3.11049 -0.90390 1.19107 -3.00079 3.13216 -1.05605 1.03527 1.10817 -3.08003 -0.98872 2.69483 -0.48404 -0.39295 2.71136 3.08875 -0.19069 -0.02157 2.98217 -3.05899 -0.00945 0.05304 3.10259 -0.01458 3.08820 -3.03929 0.06348 -0.06361 3.07902 -3.12106 0.02156 0.05363 -3.08894 -3.05082 0.08980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001237 0.000254 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.775610e-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 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 3 4 4 5 10 10 10 11 11 11 15 15 15 19 20 20 21 21 22 22 23 23 25 2 5 6 7 19 4 10 19 5 8 9 11 15 29 12 13 14 16 17 18 20 21 22 23 24 25 26 25 27 28 1.3878 1.3883 1.083 1.0836 1.4044 1.3818 1.4809 1.4001 1.3911 1.0835 1.0831 1.4963 1.495 1.0252 1.088 1.0889 1.0876 1.0881 1.0876 1.0888 1.5566 1.5866 1.5796 1.3425 1.0865 1.338 1.0829 1.5062 1.0853 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 5 1 1 7 4 4 10 3 3 5 1 1 4 3 3 3 11 11 15 10 10 10 12 12 13 10 10 10 16 16 17 2 2 3 19 19 21 20 20 23 20 20 25 21 21 25 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 5 6 6 7 19 19 10 19 19 5 8 8 4 9 9 11 15 29 15 29 29 12 13 14 13 14 14 16 17 18 17 18 18 3 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 119.8449 120.0989 120.0532 119.3384 121.8034 118.8512 118.5 123.3014 118.1649 118.6981 121.71 119.5912 120.2122 120.3566 119.4282 112.5497 113.0437 105.4099 112.3865 106.2641 106.4934 108.2251 108.3659 109.0034 110.6197 110.2922 110.272 108.3265 109.2042 108.4152 110.1976 110.6675 109.9801 116.1098 118.3716 125.4523 129.835 125.6755 104.4638 105.492 133.2269 120.835 106.3033 130.175 123.3083 112.1949 125.7603 122.0065 111.4207 126.6857 121.8936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 5 5 6 6 2 2 6 6 1 1 7 7 10 10 19 19 4 4 4 19 19 19 4 4 10 10 3 3 8 8 3 3 3 15 15 15 29 29 29 3 3 3 11 11 11 29 29 29 2 2 3 3 19 19 22 22 19 19 21 21 20 20 24 24 20 20 26 26 21 21 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 2 2 2 2 5 5 5 5 19 19 19 19 4 4 4 4 10 10 10 10 10 10 19 19 19 19 5 5 5 5 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 7 19 7 19 4 9 4 9 3 20 3 20 5 8 5 8 11 15 29 11 15 29 2 20 2 20 1 9 1 9 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 22 28 22 179.3869 -1.5837 0.0089 179.0383 0.0367 -179.3306 179.415 0.0477 1.9079 -175.2937 -179.0581 3.7403 -178.5209 1.1609 -0.676 179.0058 65.8029 -62.8622 -178.7924 -112.154 119.1808 3.2506 -0.7761 176.201 177.0757 -5.9472 1.0585 -179.5683 -178.6302 0.743 53.0814 173.0799 -66.8901 -177.9117 -57.9132 62.1168 -61.807 58.1915 178.2215 -51.7869 68.247 -171.9294 179.4637 -60.5023 59.3212 63.4971 -176.469 -56.6455 154.3887 -27.7509 -22.5263 155.3342 176.9661 -10.937 -1.2391 170.8578 -175.2609 -0.5381 3.0425 177.7653 -0.8332 176.9403 -174.1327 3.6409 -3.6468 176.4121 -178.8231 1.2358 3.073 -176.9826 -174.7965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 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 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 7 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 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 5 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 29 29 29 1.00e+00 60 F 0.000000 1.390339 0.000000 2.756484 2.381947 0.000000 2.414177 2.784275 1.384573 0.000000 1.390764 2.406501 2.388551 1.393529 0.000000 1.084134 2.149552 3.840617 3.396364 2.149381 0.000000 2.142515 1.084917 3.370080 3.869133 3.386158 2.466514 0.000000 3.393680 3.868904 2.162379 1.084831 2.148024 4.287231 4.953677 0.000000 2.152599 3.391927 3.371349 2.144955 1.084184 2.481631 4.283997 2.462311 0.000000 4.238138 3.739459 1.482077 2.464439 3.740490 5.322220 4.616162 2.690652 4.607314 0.000000 4.985412 4.626378 2.478418 3.063868 4.339308 6.031354 5.505260 2.983391 5.060594 1.497371 0.000000 4.816214 4.365305 2.652720 3.312595 4.374296 5.806117 5.139061 3.461154 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1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 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|21 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|22 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|23 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|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 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|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10442 0.88466 0.23837 0.22318 0.17712 0.75838 0.53325 0.51252 0.44456 0.46069 0.17010 0.24823 0.32124 0.24102 0.02264 0.01838 0.01661 0.00521 0.01054 0.00644 0.01671 0.01872 1.10449 0.88463 0.23941 0.22102 0.17144 0.76315 0.53384 0.51020 0.43037 0.46853 0.19519 0.25468 0.32012 -0.03931 0.01121 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1.10440 0.88480 0.23231 0.18925 0.21408 0.74283 0.54696 0.46754 0.51305 0.53040 0.33593 0.18832 0.28088 0.09880 -0.00908 -0.01007 -0.01693 0.01236 0.00460 0.01511 0.01229 0.01069 0.26935 0.47057 -0.00728 -0.00004 0.00495 0.00353 0.01341 0.26986 0.46925 0.00382 0.00071 0.00735 0.00985 0.00468 0.27066 0.46530 0.00520 0.00616 0.01355 0.00420 0.00428 1.10439 0.88480 0.23425 0.23464 0.16726 0.74158 0.55034 0.55170 0.42654 0.54073 0.35098 0.34207 0.12333 0.13393 0.00670 0.02496 -0.03786 0.02042 0.00676 0.01089 0.00860 0.00834 0.26938 0.46925 -0.01216 0.00611 0.00518 0.01090 0.00574 0.27055 0.46467 0.00442 0.00663 0.01330 0.00543 0.00331 0.26988 0.46757 -0.00128 -0.00661 0.00765 0.01019 0.00394 1.10440 0.88468 0.24426 0.21606 0.17652 0.74844 0.56329 0.50376 0.44601 0.47423 0.23839 0.21423 0.33546 -0.07520 0.03331 -0.15776 -0.06563 0.00718 0.00857 0.00925 0.01404 0.01600 1.13287 0.85369 0.21510 0.10275 0.13242 0.66647 0.43199 0.24112 0.30428 0.23776 -0.10421 0.07352 0.04138 0.13738 0.07652 0.03100 0.05129 0.02245 0.03412 0.01150 0.02936 0.02695 1.10437 0.88466 0.23911 0.19224 0.20983 0.73500 0.53572 0.46175 0.48187 0.55371 0.28726 0.39787 0.35192 0.35691 -0.01541 -0.04571 0.08925 0.00777 0.01025 0.00675 0.00785 0.00751 1.10442 0.88459 0.24091 0.18890 0.20808 0.74545 0.53550 0.45249 0.48581 0.53642 0.24031 0.34573 0.34662 -0.16290 -0.07331 0.03890 0.05888 0.00601 0.01141 0.00622 0.00870 0.00980 1.10466 0.88447 0.24909 0.17308 0.19593 0.77600 0.53988 0.43031 0.47328 0.48896 0.22027 0.27068 0.22757 -0.53252 0.05965 0.04287 -0.04843 0.01259 0.01455 0.00796 0.01358 0.01196 0.26914 0.48949 0.03712 -0.01463 0.00532 0.00853 0.01249 1.10458 0.88452 0.24926 0.17987 0.19526 0.76719 0.53788 0.44466 0.47439 0.49004 0.21522 0.28868 0.24107 0.18638 0.05150 0.02352 -0.02368 0.00997 0.01668 0.00766 0.01309 0.01161 0.26974 0.48228 0.03511 -0.02788 0.00578 0.00877 0.01105 0.27048 0.48686 0.00935 -0.06765 0.01245 0.00555 0.00611 0.27035 0.48723 0.01196 -0.05436 0.01110 0.00574 0.00745 0.26221 0.38364 -0.03865 0.00966 0.02637 0.00852 0.00732 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 25 26 27 28 29 C C C C C H H H H N C H H H C H H H C B C C C H C H H H H -0.433012 -0.149812 0.181380 -0.287715 -0.498953 0.264878 0.256247 0.229823 0.272697 -0.019868 -0.348515 0.245520 0.234479 0.230652 -0.435360 0.245595 0.231688 0.248651 0.060509 0.250277 -0.860491 -0.218939 0.383621 0.192534 -0.369338 0.215155 0.276834 0.260539 0.340923 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 45 46 47 48 49 50 51 52 53 54 O O O O O V V V V V -0.465881 -0.463205 -0.412529 -0.410226 -0.365523 -0.103666 -0.025503 -0.017675 -0.006746 0.008586 1.472636 1.281529 1.193961 1.121821 1.142761 1.011919 1.275080 1.268119 0.221189 0.178734 5.431717352065D+02 5.9410 19.4781 -1.5157 20.4203 -47.0992 15.6090 -73.8874 24.1604 -0.4201 -15.6216 -11.9734 50.7348 -38.7615 24.1604 -0.4201 -15.6216 -265.1411 -197.6364 -65.0655 -33.0939 -138.6637 -5.1333 -124.7903 -206.7859 -90.7565 -18.0920 -2665.2531 -2452.2444 -522.6295 -736.2619 -84.3369 -600.3569 -255.0936 -185.4465 2.4508 -1179.5665 -668.9242 -803.6292 -20.0020 -161.5775 -338.5287 0 -545.6303703 8.534E-9 1.052E-5 -8.9018985,37.7201149,-28.8182164,17.9626858,-0.312316,-11.6142546 C01 [X(C12H15B1N1)] -0.8481261 2.075798 -0.9392049 0.000008546 -0.000002292 0.000021812 0.000009346 0.000002086 0.000015222 -0.000000375 -0.000003355 0.000003470 -0.000002248 -0.000006874 0.000008888 0.000002894 -0.000006738 0.000017883 0.000012489 -0.000001153 0.000028228 0.000013921 0.000006349 0.000017395 -0.000004573 -0.000011032 0.000007261 0.000003556 -0.000009974 0.000022771 -0.000006630 -0.000004729 -0.000006383 -0.000005583 -0.000000767 -0.000011239 -0.000001358 0.000005413 -0.000010899 -0.000009335 -0.000000388 -0.000018758 -0.000008046 -0.000003977 -0.000008858 -0.000011187 -0.000014100 -0.000006520 -0.000012082 -0.000017449 -0.000004346 -0.000014063 -0.000016915 -0.000004151 -0.000015747 -0.000013122 -0.000013789 0.000005403 0.000001717 0.000006180 0.000003873 0.000006044 -0.000000208 -0.000004058 0.000003872 -0.000009268 0.000008711 0.000013092 0.000001136 0.000002945 0.000007936 -0.000011068 -0.000007138 0.000001813 -0.000009890 0.000009484 0.000016992 -0.000006415 0.000014293 0.000017450 0.000006014 -0.000000692 0.000009961 -0.000017035 0.000011717 0.000021367 -0.000007813 -0.000004064 -0.000001228 -0.000009622 168.94609999999994 AuxInfo=1/0/N:11,15,1,5,23,25,2,4,21,22,19,3,20,10/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4/rA:29nC3C3C3C3C3HHHHN4CHHHCHHHC3BC3C3C3HC3HHHH/rB:s1;;s3;s1s4;s1;s2;s4;s5;s3;s10;s11;s11;s11;s10;s15;s15;s15;s2s3;s19;s20;s20;s21;s21;s22s23;s22;s23;s25;s10;/rC:-.6702,1.0561,.9031;.7108,1.1682,.9821;.5939,3.3051,-.0588;-.7841,3.2304,-.1294;-1.4164,2.0869,.348;-1.1658,.1712,1.2826;1.2843,.3631,1.4259;-1.378,4.0381,-.5403;-2.4955,2.0128,.2921;1.2601,4.538,-.5377;.9278,5.7323,.3002;1.1406,5.489,1.3391;1.5436,6.5666,-.0321;-.1264,5.9694,.1766;1.0482,4.7889,-1.9962;1.3172,3.8865,-2.5413;.0028,5.0343,-2.1688;1.6806,5.6226,-2.2972;1.392,2.2906,.4835;2.9483,2.2847,.5128;3.9851,3.063,-.4019;3.8472,1.4946,1.5438;5.1967,2.7562,.0884;3.8844,3.6348,-1.3202;5.1124,1.8441,1.284;3.5644,.8581,2.373;6.1477,3.0777,-.324;5.9955,1.5359,1.833;2.264,4.3708,-.414; Gaussian 16 GINC-IRENE3274 ZOUBRITL Me_Borole-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 0 0 0 0 0 0 0 0 0 0 0 168.94609999999994 AuxInfo=1/0/N:11,15,1,5,23,25,2,4,21,22,19,3,20,10/E:(1,2)(5,6)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.4/rA:29nC3C3C3C3C3HHHHN4CHHHCHHHC3BC3C3C3HC3HHHH/rB:s1;;s3;s1s4;s1;s2;s4;s5;s3;s10;s11;s11;s11;s10;s15;s15;s15;s2s3;s19;s20;s20;s21;s21;s22s23;s22;s23;s25;s10;/rC:-.6702,1.0561,.9031;.7108,1.1682,.9821;.5939,3.3051,-.0588;-.7841,3.2304,-.1294;-1.4164,2.0869,.348;-1.1658,.1712,1.2826;1.2843,.3631,1.4259;-1.378,4.0381,-.5403;-2.4955,2.0128,.2921;1.2601,4.538,-.5377;.9278,5.7323,.3002;1.1406,5.489,1.3391;1.5436,6.5666,-.0321;-.1264,5.9694,.1766;1.0482,4.7889,-1.9962;1.3172,3.8865,-2.5413;.0028,5.0343,-2.1688;1.6806,5.6226,-2.2972;1.392,2.2906,.4835;2.9483,2.2847,.5128;3.9851,3.063,-.4019;3.8472,1.4946,1.5438;5.1967,2.7562,.0884;3.8844,3.6348,-1.3202;5.1124,1.8441,1.284;3.5644,.8581,2.373;6.1477,3.0777,-.324;5.9955,1.5359,1.833;2.264,4.3708,-.414; Me_Borole-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 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 3 4 4 5 10 10 10 11 11 11 15 15 15 19 20 20 21 21 22 22 23 23 25 2 5 6 7 19 4 10 19 5 8 9 11 15 29 12 13 14 16 17 18 20 21 22 23 24 25 26 25 27 28 1.3878 1.3883 1.083 1.0836 1.4044 1.3818 1.4809 1.4001 1.3911 1.0835 1.0831 1.4963 1.495 1.0252 1.088 1.0889 1.0876 1.0881 1.0876 1.0888 1.5566 1.5866 1.5796 1.3425 1.0865 1.338 1.0829 1.5062 1.0853 1.0845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 5 1 1 7 4 4 10 3 3 5 1 1 4 3 3 3 11 11 15 10 10 10 12 12 13 10 10 10 16 16 17 2 2 3 19 19 21 20 20 23 20 20 25 21 21 25 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 5 6 6 7 19 19 10 19 19 5 8 8 4 9 9 11 15 29 15 29 29 12 13 14 13 14 14 16 17 18 17 18 18 3 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 119.8449 120.0989 120.0532 119.3384 121.8034 118.8512 118.5 123.3014 118.1649 118.6981 121.71 119.5912 120.2122 120.3566 119.4282 112.5497 113.0437 105.4099 112.3865 106.2641 106.4934 108.2251 108.3659 109.0034 110.6197 110.2922 110.272 108.3265 109.2042 108.4152 110.1976 110.6675 109.9801 116.1098 118.3716 125.4523 129.835 125.6755 104.4638 105.492 133.2269 120.835 106.3033 130.175 123.3083 112.1949 125.7603 122.0065 111.4207 126.6857 121.8936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 5 5 6 6 2 2 6 6 1 1 7 7 10 10 19 19 4 4 4 19 19 19 4 4 10 10 3 3 8 8 3 3 3 15 15 15 29 29 29 3 3 3 11 11 11 29 29 29 2 2 3 3 19 19 22 22 19 19 21 21 20 20 24 24 20 20 26 26 21 21 27 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 2 2 2 2 5 5 5 5 19 19 19 19 4 4 4 4 10 10 10 10 10 10 19 19 19 19 5 5 5 5 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 7 19 7 19 4 9 4 9 3 20 3 20 5 8 5 8 11 15 29 11 15 29 2 20 2 20 1 9 1 9 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 22 28 22 28 179.3869 -1.5837 0.0089 179.0383 0.0367 -179.3306 179.415 0.0477 1.9079 -175.2937 -179.0581 3.7403 -178.5209 1.1609 -0.676 179.0058 65.8029 -62.8622 -178.7924 -112.154 119.1808 3.2506 -0.7761 176.201 177.0757 -5.9472 1.0585 -179.5683 -178.6302 0.743 53.0814 173.0799 -66.8901 -177.9117 -57.9132 62.1168 -61.807 58.1915 178.2215 -51.7869 68.247 -171.9294 179.4637 -60.5023 59.3212 63.4971 -176.469 -56.6455 154.3887 -27.7509 -22.5263 155.3342 176.9661 -10.937 -1.2391 170.8578 -175.2609 -0.5381 3.0425 177.7653 -0.8332 176.9403 -174.1327 3.6409 -3.6468 176.4121 -178.8231 1.2358 3.073 -176.9826 -174.7965 5.1479 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00232 0.00391 0.00442 0.00518 0.00906 0.00999 0.01533 0.01569 0.01716 0.01766 0.02113 0.02261 0.02311 0.02385 0.02689 0.02800 0.02919 0.03021 0.03563 0.04306 0.04687 0.04717 0.04816 0.04876 0.05313 0.05621 0.06056 0.09284 0.09815 0.10814 0.11037 0.11344 0.11881 0.12511 0.12862 0.13106 0.13718 0.13888 0.15896 0.16826 0.17398 0.17630 0.18210 0.18714 0.18827 0.18980 0.19366 0.19921 0.20238 0.20967 0.21277 0.22719 0.26823 0.27600 0.30138 0.31610 0.32311 0.34796 0.35330 0.35393 0.35528 0.35555 0.35699 0.35910 0.35957 0.36148 0.36272 0.36376 0.36529 0.36584 0.36626 0.36785 0.38908 0.41818 0.42855 0.47056 0.47982 0.50516 0.51823 0.58509 0.64445 Angle between quadratic step and forces= 55.62 degrees. 1 2 0.00035553 0.00000007 0.00000004 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 R25 R26 R27 R28 R29 R30 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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.62253 2.62350 2.04661 2.04773 2.65397 2.61128 2.79857 2.64581 2.62880 2.04751 2.04672 2.82768 2.82518 1.93734 2.05598 2.05764 2.05534 2.05621 2.05530 2.05752 2.94155 2.99827 2.98501 2.53703 2.05321 2.52854 2.04631 2.84624 2.05089 2.04939 2.09169 2.09612 2.09532 2.08285 2.12587 2.07434 2.06821 2.15201 2.06237 2.07167 2.12424 2.08726 2.09810 2.10062 2.08442 1.96436 1.97299 1.83975 1.96152 1.85466 1.85866 1.88888 1.89134 1.90247 1.93068 1.92496 1.92461 1.89065 1.90597 1.89220 1.92331 1.93151 1.91952 2.02650 2.06597 2.18956 2.26605 2.19345 1.82324 1.84118 2.32525 2.10897 1.85534 2.27198 2.15214 1.95817 2.19493 2.12942 1.94466 2.21108 2.12744 3.13089 -0.02764 0.00015 3.12481 0.00064 -3.12991 3.13138 0.00083 0.03330 -3.05945 -3.12515 0.06528 -3.11578 0.02026 -0.01180 3.12424 1.14848 -1.09715 -3.12052 -1.95746 2.08010 0.05673 -0.01355 3.07529 3.09055 -0.10380 0.01847 -3.13406 -3.11769 0.01297 0.92645 3.02081 -1.16745 -3.10514 -1.01078 1.08414 -1.07874 1.01563 3.11055 -0.90385 1.19114 -3.00073 3.13223 -1.05596 1.03535 1.10823 -3.07997 -0.98865 2.69459 -0.48434 -0.39316 2.71109 3.08864 -0.19089 -0.02163 2.98203 -3.05888 -0.00939 0.05310 3.10259 -0.01454 3.08819 -3.03919 0.06355 -0.06365 3.07897 -3.12105 0.02157 0.05363 -3.08893 -3.05077 0.08985 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00002 -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 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00009 -0.00003 -0.00008 -0.00008 -0.00011 -0.00003 -0.00005 -0.00027 -0.00032 -0.00030 -0.00032 -0.00037 -0.00035 0.00005 0.00010 0.00010 0.00016 -0.00001 -0.00000 0.00001 0.00002 -0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00007 -0.00010 -0.00012 -0.00011 -0.00009 -0.00010 -0.00009 0.00031 0.00041 0.00025 0.00035 0.00016 0.00026 0.00008 0.00017 -0.00017 -0.00009 -0.00009 -0.00001 -0.00005 0.00000 -0.00013 -0.00008 0.00006 0.00007 -0.00001 -0.00000 -0.00001 -0.00002 -0.00006 -0.00006 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00002 -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 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00004 -0.00009 -0.00003 -0.00008 -0.00008 -0.00011 -0.00003 -0.00005 -0.00027 -0.00032 -0.00030 -0.00032 -0.00037 -0.00035 0.00005 0.00010 0.00010 0.00016 -0.00001 -0.00000 0.00001 0.00002 -0.00009 -0.00009 -0.00009 -0.00007 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00007 -0.00010 -0.00012 -0.00011 -0.00009 -0.00010 -0.00009 0.00031 0.00041 0.00025 0.00035 0.00016 0.00026 0.00008 0.00017 -0.00017 -0.00009 -0.00009 -0.00001 -0.00005 0.00000 -0.00013 -0.00008 0.00006 0.00007 -0.00001 -0.00000 -0.00001 -0.00002 -0.00006 -0.00006 2.62253 2.62350 2.04661 2.04773 2.65398 2.61128 2.79857 2.64582 2.62881 2.04751 2.04672 2.82768 2.82519 1.93733 2.05599 2.05765 2.05534 2.05623 2.05530 2.05752 2.94155 2.99828 2.98502 2.53703 2.05322 2.52854 2.04631 2.84624 2.05090 2.04939 2.09169 2.09612 2.09532 2.08284 2.12588 2.07434 2.06820 2.15202 2.06237 2.07167 2.12423 2.08727 2.09810 2.10062 2.08442 1.96438 1.97297 1.83975 1.96155 1.85463 1.85865 1.88887 1.89134 1.90248 1.93068 1.92497 1.92460 1.89067 1.90597 1.89220 1.92329 1.93151 1.91952 2.02648 2.06598 2.18956 2.26608 2.19343 1.82322 1.84119 2.32527 2.10895 1.85535 2.27199 2.15213 1.95817 2.19493 2.12942 1.94466 2.21109 2.12744 3.13089 -0.02764 0.00016 3.12481 0.00067 -3.12990 3.13140 0.00084 0.03326 -3.05954 -3.12519 0.06520 -3.11586 0.02016 -0.01182 3.12419 1.14820 -1.09747 -3.12081 -1.95778 2.07973 0.05639 -0.01350 3.07539 3.09065 -0.10364 0.01846 -3.13406 -3.11767 0.01299 0.92636 3.02072 -1.16754 -3.10521 -1.01085 1.08407 -1.07881 1.01555 3.11047 -0.90392 1.19106 -3.00081 3.13213 -1.05608 1.03524 1.10815 -3.08006 -0.98874 2.69490 -0.48394 -0.39291 2.71144 3.08880 -0.19063 -0.02155 2.98221 -3.05905 -0.00948 0.05301 3.10258 -0.01459 3.08819 -3.03932 0.06347 -0.06359 3.07904 -3.12106 0.02156 0.05362 -3.08894 -3.05083 0.08978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001665 0.000356 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.863036e-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 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 3 4 4 5 10 10 10 11 11 11 15 15 15 19 20 20 21 21 22 22 23 23 25 2 5 6 7 19 4 10 19 5 8 9 11 15 29 12 13 14 16 17 18 20 21 22 23 24 25 26 25 27 28 1.3878 1.3883 1.083 1.0836 1.4044 1.3818 1.4809 1.4001 1.3911 1.0835 1.0831 1.4963 1.495 1.0252 1.088 1.0889 1.0876 1.0881 1.0876 1.0888 1.5566 1.5866 1.5796 1.3425 1.0865 1.338 1.0829 1.5062 1.0853 1.0845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 2 2 5 1 1 7 4 4 10 3 3 5 1 1 4 3 3 3 11 11 15 10 10 10 12 12 13 10 10 10 16 16 17 2 2 3 19 19 21 20 20 23 20 20 25 21 21 25 22 22 23 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 5 6 6 7 19 19 10 19 19 5 8 8 4 9 9 11 15 29 15 29 29 12 13 14 13 14 14 16 17 18 17 18 18 3 20 20 21 22 22 23 24 24 25 26 26 25 27 27 23 28 28 119.8449 120.0989 120.0532 119.3384 121.8034 118.8512 118.5 123.3014 118.1649 118.6981 121.71 119.5912 120.2122 120.3566 119.4282 112.5497 113.0437 105.4099 112.3865 106.2641 106.4934 108.2251 108.3659 109.0034 110.6197 110.2922 110.272 108.3265 109.2042 108.4152 110.1976 110.6675 109.9801 116.1098 118.3716 125.4523 129.835 125.6755 104.4638 105.492 133.2269 120.835 106.3033 130.175 123.3083 112.1949 125.7603 122.0065 111.4207 126.6857 121.8936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 5 5 6 6 2 2 6 6 1 1 7 7 10 10 19 19 4 4 4 19 19 19 4 4 10 10 3 3 8 8 3 3 3 15 15 15 29 29 29 3 3 3 11 11 11 29 29 29 2 2 3 3 19 19 22 22 19 19 21 21 20 20 24 24 20 20 26 26 21 21 27 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 2 2 2 2 5 5 5 5 19 19 19 19 4 4 4 4 10 10 10 10 10 10 19 19 19 19 5 5 5 5 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 7 19 7 19 4 9 4 9 3 20 3 20 5 8 5 8 11 15 29 11 15 29 2 20 2 20 1 9 1 9 12 13 14 12 13 14 12 13 14 16 17 18 16 17 18 16 17 18 21 22 21 22 23 24 23 24 25 26 25 26 25 27 25 27 23 28 23 28 22 28 22 179.3869 -1.5837 0.0089 179.0383 0.0367 -179.3306 179.415 0.0477 1.9079 -175.2937 -179.0581 3.7403 -178.5209 1.1609 -0.676 179.0058 65.8029 -62.8622 -178.7924 -112.154 119.1808 3.2506 -0.7761 176.201 177.0757 -5.9472 1.0585 -179.5683 -178.6302 0.743 53.0814 173.0799 -66.8901 -177.9117 -57.9132 62.1168 -61.807 58.1915 178.2215 -51.7869 68.247 -171.9294 179.4637 -60.5023 59.3212 63.4971 -176.469 -56.6455 154.3887 -27.7509 -22.5263 155.3342 176.9661 -10.937 -1.2391 170.8578 -175.2609 -0.5381 3.0425 177.7653 -0.8332 176.9403 -174.1327 3.6409 -3.6468 176.4121 -178.8231 1.2358 3.073 -176.9826 -174.7965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.387781 0.000000 2.753363 2.379795 0.000000 2.409599 2.778939 1.381829 0.000000 1.388295 2.402272 2.385528 1.391104 0.000000 1.083020 2.146243 3.836382 3.390889 2.146221 0.000000 2.138643 1.083612 3.367028 3.862485 3.380424 2.461857 0.000000 3.387670 3.862220 2.158085 1.083494 2.144228 4.280314 4.945674 0.000000 2.149471 3.386686 3.367090 2.142143 1.083076 2.478043 4.277159 2.458323 0.000000 4.233818 3.737215 1.480941 2.460804 3.735779 5.316781 4.613728 2.685057 4.601039 0.000000 4.978331 4.619853 2.476253 3.061894 4.334362 6.022890 5.497573 2.982201 5.055074 1.496344 0.000000 4.808225 4.356727 2.649967 3.310934 4.369710 5.796733 5.128663 3.461225 5.138172 2.107381 1.087980 0.000000 6.011701 5.555586 3.397065 4.069194 5.382722 7.069037 6.377847 3.897079 6.095586 2.109832 1.088857 1.789887 0.000000 4.996362 4.939750 2.769992 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3.822579 3.385246 1.997117 4.169050 4.668731 4.094338 5.197043 0.000000 0.9799216 0.5628406 0.3937344 1 -545.630370324 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 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. CalDSu exits because no D1Ps are significant. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.97D-14 1.11D-09 XBig12= 1.06D+02 5.43D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.97D-14 1.11D-09 XBig12= 9.75D+00 6.76D-01. 87 vectors produced by pass 2 Test12= 1.97D-14 1.11D-09 XBig12= 3.64D-01 1.63D-01. 87 vectors produced by pass 3 Test12= 1.97D-14 1.11D-09 XBig12= 3.44D-03 6.88D-03. 87 vectors produced by pass 4 Test12= 1.97D-14 1.11D-09 XBig12= 2.24D-05 5.34D-04. 87 vectors produced by pass 5 Test12= 1.97D-14 1.11D-09 XBig12= 1.56D-07 4.55D-05. 86 vectors produced by pass 6 Test12= 1.97D-14 1.11D-09 XBig12= 1.01D-09 2.55D-06. 30 vectors produced by pass 7 Test12= 1.97D-14 1.11D-09 XBig12= 6.10D-12 1.93D-07. 3 vectors produced by pass 8 Test12= 1.97D-14 1.11D-09 XBig12= 3.81D-14 1.34D-08. 1 vectors produced by pass 9 Test12= 1.97D-14 1.11D-09 XBig12= 2.29D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 642 with 90 vectors. Isotropic polarizability for W= 0.000000 173.95 Bohr**3. 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0.00532 0.00853 0.01249 1.10458 0.88452 0.24926 0.17987 0.19526 0.76719 0.53788 0.44466 0.47439 0.49004 0.21522 0.28868 0.24107 0.18638 0.05150 0.02352 -0.02368 0.00997 0.01668 0.00766 0.01309 0.01161 0.26974 0.48228 0.03511 -0.02788 0.00578 0.00877 0.01105 0.27048 0.48686 0.00935 -0.06765 0.01245 0.00555 0.00611 0.27035 0.48723 0.01196 -0.05436 0.01110 0.00574 0.00745 0.26221 0.38364 -0.03865 0.00966 0.02637 0.00852 0.00732 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 25 26 27 28 29 C C C C C H H H H N C H H H C H H H C B C C C H C H H H H -0.433012 -0.149812 0.181380 -0.287715 -0.498952 0.264878 0.256247 0.229823 0.272697 -0.019869 -0.348515 0.245520 0.234479 0.230652 -0.435360 0.245595 0.231688 0.248651 0.060508 0.250277 -0.860491 -0.218939 0.383621 0.192534 -0.369338 0.215155 0.276834 0.260539 0.340924 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 11 15 19 20 21 22 23 25 C C C C C N C C C B C C C C -0.168133 0.106435 0.181380 -0.057893 -0.226255 0.321055 0.362136 0.290574 0.060508 0.250277 -0.667957 -0.003783 0.660455 -0.108799 1.00000 231.832 2.878 160.624 6.756 -32.771 129.400 210.016 2.521 157.524 5.698 -26.396 132.177 -0.0006 -0.0005 -0.0004 16.9453 25.6358 33.6824 63.5473 68.9629 111.7043 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.3092 68.4243 111.2424 138.1419 148.8500 192.3435 224.6990 252.1953 290.2467 302.1856 336.8562 347.1006 399.7489 416.1725 454.9524 526.5244 565.9585 607.1606 628.7809 651.8720 710.0434 745.9800 765.4019 772.5452 790.5737 792.8525 798.3884 912.1244 920.1789 942.7972 999.0290 1006.2603 1019.4946 1029.1916 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