Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 12-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 69 70 366 (5D, 7F) def2SVP 114 114 C1[X(C15H22BNP)] C1[X(C15H22BNP)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprintgfinput 235.95196099999998 0 2 AuxInfo=1/0/N:10,21,6,8,17,19,4,5,15,16,3,14,25,1;29,33,37,32/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4;1.3/rA:40nP4HC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHHC3HHNCHHHCHHH/rB:s1;s1;s3;s3;s4;s4;s5;s5;s6s8;s6;s8;s10;s1;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s1;s25;s25;s25;;s29;s29;s29;s32;s33;s33;s33;s32;s37;s37;s37;/rC:.5493,-.6372,-.8455;.6502,-.4663,-2.2466;2.2971,-.5367,-.3059;3.085,.5932,-.561;2.8437,-1.6236,.381;4.4099,.6293,-.1368;2.658,1.4525,-1.0858;4.1723,-1.5841,.8065;2.2197,-2.4992,.5818;4.9538,-.4605,.5471;5.0222,1.5112,-.337;4.5959,-2.4351,1.3438;5.9934,-.4296,.8809;-.1724,.9574,-.3401;-.8866,1.7442,-1.2487;-.0974,1.3491,1.0015;-1.5203,2.9103,-.821;-.9563,1.4454,-2.298;-.7323,2.513,1.4269;.4575,.7384,1.7186;-1.4459,3.2938,.517;-2.0763,3.5195,-1.5366;-.6723,2.8112,2.4756;-1.9446,4.2056,.8526;-.5155,-2.115,-.3348;-1.7513,-1.6996,-.8153;-.5414,-2.1319,.8874;-.1276,-3.1235,-.8983;-3.1746,-1.3005,-1.1235;-3.5349,-2.1152,-1.7648;-3.0516,-.346,-1.6548;-3.8779,-1.1791,.086;-4.1199,-2.4244,.7754;-4.815,-2.2616,1.6138;-4.5807,-3.1498,.0879;-3.1893,-2.8767,1.1765;-3.4329,-.1129,.9516;-3.326,.8204,.3777;-4.1708,.0588,1.7511;-2.4528,-.3288,1.4248; /usr/local/CompChem/Gaussian/g16/g16 Output=57_TS_TMa.log chk=57_TS_TMa.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 31 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 1 12 1 1 14 12 1 1 1 12 1 1 1 30.9737634 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 1 0 1 1 2 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 3 3 4 4 5 5 6 6 8 8 10 14 14 15 15 16 16 17 17 19 19 21 25 25 25 26 29 29 29 32 32 33 33 33 37 37 37 2 3 14 25 4 5 6 7 8 9 10 11 10 12 13 15 16 17 18 19 20 21 22 21 23 24 26 27 28 29 30 31 32 33 37 34 35 36 38 39 40 1.4151 1.832 1.8219 1.8917 1.4009 1.3971 1.3916 1.0937 1.3956 1.0937 1.3968 1.0921 1.393 1.092 1.0923 1.3981 1.3996 1.3944 1.0932 1.3924 1.0932 1.3939 1.0919 1.3952 1.0919 1.0921 1.3895 1.2226 1.2186 1.51 1.0977 1.0993 1.4044 1.4438 1.4436 1.1012 1.1005 1.1097 1.1008 1.1015 1.1096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 14 1 1 4 3 3 6 3 3 8 4 4 10 5 5 10 6 6 8 1 1 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 1 1 1 26 26 27 26 26 26 30 30 31 29 29 33 32 32 32 34 34 35 32 32 32 38 38 39 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 33 33 33 33 33 33 37 37 37 37 37 37 3 14 25 14 25 25 4 5 5 6 7 7 8 9 9 10 11 11 10 12 12 8 13 13 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 26 27 28 27 28 28 30 31 32 31 32 32 33 37 37 34 35 36 35 36 36 38 39 40 39 40 40 102.5306 101.3746 113.6914 104.3733 120.0241 112.6969 121.8153 118.3845 119.7999 120.0568 120.0982 119.8427 120.0177 119.3298 120.6523 119.9811 119.9212 120.0976 120.0115 119.8164 120.172 120.1323 119.877 119.9906 120.9722 119.3188 119.5265 120.2254 120.1688 119.6048 120.1563 119.9778 119.8655 120.0218 119.793 120.1851 120.1162 119.776 120.1075 119.9533 120.0215 120.0251 100.0045 107.0162 110.029 109.3291 111.7544 117.2264 103.4416 102.8629 108.606 113.5093 113.7641 113.4043 114.8726 115.2064 113.7292 109.9871 109.9023 112.5564 107.9853 108.3231 107.9554 110.0918 110.1115 112.5955 108.1398 107.5533 108.2097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 25 25 26 26 29 29 14 14 -1 -2 182.0653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 188.9841 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2 2 14 14 25 25 2 2 3 3 25 25 2 2 2 3 3 3 14 14 14 1 1 5 5 1 1 4 4 3 3 7 7 3 3 9 9 4 4 11 11 5 5 12 12 1 1 16 16 1 1 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 23 1 1 1 27 27 27 28 28 28 26 26 30 30 31 31 29 29 29 37 37 37 29 29 29 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 3 3 3 3 3 3 14 14 14 14 14 14 25 25 25 25 25 25 25 25 25 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 33 33 33 33 33 33 37 37 37 37 37 37 4 5 4 5 4 5 15 16 15 16 15 16 26 27 28 26 27 28 26 27 28 6 7 6 7 8 9 8 9 10 11 10 11 10 12 10 12 8 13 8 13 6 13 6 13 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 24 30 31 32 30 31 32 30 31 32 33 37 33 37 33 37 34 35 36 34 35 36 38 39 40 38 39 40 58.6004 -121.5829 -46.7974 133.0193 -174.2534 5.5633 22.5113 -162.4206 128.7722 -56.1597 -99.3864 75.6817 -64.7359 -178.6571 52.967 173.4456 59.5244 -68.8515 49.9078 -64.0134 167.6107 -179.8693 0.685 0.3166 -179.1292 179.9253 -0.2188 -0.2542 179.6017 -0.1704 179.9822 179.2767 -0.5706 0.0462 179.9536 -179.8077 0.0996 -0.0386 -179.8914 179.8085 -0.0443 0.1009 179.9536 -179.8061 0.0465 175.0117 -4.6249 -0.0462 -179.6828 -175.017 4.7464 0.1233 179.8867 -0.1453 -179.9929 179.4933 -0.3543 -0.009 179.8149 -179.7726 0.0513 0.2601 -179.8249 -179.8929 0.0221 -0.1832 179.9018 179.9936 0.0785 125.7037 5.5264 -114.4692 -122.4641 117.3586 -2.637 6.7782 -113.3991 126.6052 -69.4624 65.6471 45.1341 -179.7563 176.8551 -48.0354 -170.4754 -51.7174 68.6402 53.7531 172.5111 -67.1313 47.8105 166.9528 -72.1937 -176.5702 -57.4279 63.4256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 384 A 366 A 616 384 1382.8791582634 40 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 11 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04538 0.00070 0.00157 0.00289 0.00366 0.00417 0.00553 0.00820 0.01252 0.01272 0.01473 0.01763 0.01794 0.01847 0.01848 0.01856 0.02114 0.02119 0.02167 0.02415 0.02466 0.02515 0.02614 0.02634 0.02665 0.02720 0.02869 0.02915 0.02987 0.03000 0.03019 0.03051 0.03766 0.03886 0.04427 0.04708 0.05040 0.05216 0.06039 0.06076 0.06173 0.06190 0.06471 0.09370 0.09761 0.11046 0.11053 0.11516 0.11580 0.11783 0.11950 0.12071 0.12264 0.12268 0.12508 0.12682 0.12717 0.12758 0.13285 0.13606 0.14836 0.15234 0.15798 0.16345 0.16760 0.16895 0.17115 0.17618 0.18168 0.19327 0.19365 0.19385 0.19441 0.19528 0.19981 0.21935 0.22230 0.22670 0.22817 0.24706 0.28815 0.29020 0.31639 0.31752 0.33608 0.33961 0.34085 0.34309 0.34372 0.34985 0.36031 0.36054 0.36117 0.36176 0.36243 0.36407 0.36464 0.36469 0.36502 0.36628 0.36665 0.39357 0.40538 0.42867 0.43080 0.43279 0.43339 0.44354 0.49108 0.49139 0.49226 0.49307 0.52802 0.52850 4.615445526e-11 -1.72447530e-08 Linear search 1 2 0.00036381 0.00000006 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.67373 3.46756 3.44385 3.56249 2.64719 2.63968 2.62984 2.06681 2.63739 2.06723 2.63974 2.06387 2.63242 2.06358 2.06416 2.64225 2.64472 2.63476 2.06580 2.63157 2.06588 2.63423 2.06351 2.63643 2.06348 2.06369 2.73162 2.30659 2.29950 2.75902 2.07562 2.07858 2.66045 2.72865 2.72812 2.08095 2.07974 2.09751 2.08018 2.08142 2.09743 1.78734 1.77275 1.97998 1.81659 2.10304 1.96610 2.12611 2.06620 2.09088 2.09534 2.09621 2.09159 2.09501 2.08213 2.10604 2.09410 2.09309 2.09599 2.09437 2.09145 2.09736 2.09665 2.09227 2.09426 2.11076 2.08322 2.08603 2.09841 2.09718 2.08758 2.09714 2.09418 2.09186 2.09483 2.09080 2.09755 2.09648 2.09043 2.09627 2.09347 2.09481 2.09490 1.73940 1.88886 1.94002 1.88000 1.92135 2.06524 1.81297 1.80315 1.91506 1.96745 1.97740 1.97157 1.99975 2.00450 1.98260 1.91971 1.91849 1.96507 1.88437 1.89039 1.88367 1.92173 1.92188 1.96575 1.88697 1.87682 1.88839 3.19674 3.30294 1.02187 -2.12178 -0.81913 2.32039 -3.04410 0.09543 0.39988 -2.82780 2.25183 -0.97584 -1.72420 1.33131 -1.14500 -3.10670 0.88073 3.01212 1.05042 -1.24533 0.85689 -1.10481 2.88262 -3.13824 0.01311 0.00545 -3.12639 3.13962 -0.00439 -0.00399 3.13518 -0.00323 3.14118 3.12864 -0.01014 0.00032 3.14052 -3.13881 0.00139 -0.00045 -3.13955 3.13832 -0.00078 0.00191 3.14101 -3.13828 0.00081 3.05489 -0.08050 -0.00049 -3.13587 -3.05364 0.08464 0.00310 3.14138 -0.00365 3.14088 3.13177 -0.00689 -0.00159 3.13784 -3.13987 -0.00044 0.00517 -3.13810 -3.13938 0.00054 -0.00255 3.14071 3.14120 0.00128 2.19634 0.10492 -1.99739 -2.12100 2.07077 -0.03153 0.11484 -1.97657 2.20431 -1.20529 1.13651 0.81195 -3.12944 3.07630 -0.86509 -2.98757 -0.91500 1.18561 0.94378 3.01635 -1.16623 0.85321 2.93232 -1.24141 -3.08035 -1.00124 1.10822 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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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-0.00037 0.00001 0.00007 0.00011 -0.00006 0.00000 0.00004 0.00006 0.00012 0.00015 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00002 -0.00004 -0.00004 -0.00001 -0.00002 0.00002 0.00000 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00035 -0.00038 -0.00030 -0.00050 -0.00053 -0.00044 -0.00058 -0.00061 -0.00053 -0.00011 -0.00016 -0.00003 -0.00008 -0.00002 -0.00007 -0.00013 -0.00013 -0.00012 -0.00007 -0.00007 -0.00006 -0.00044 -0.00043 -0.00041 -0.00048 -0.00047 -0.00045 2.67373 3.46756 3.44386 3.56249 2.64719 2.63968 2.62984 2.06681 2.63739 2.06722 2.63974 2.06387 2.63242 2.06358 2.06416 2.64225 2.64472 2.63476 2.06580 2.63157 2.06588 2.63423 2.06351 2.63643 2.06348 2.06369 2.73162 2.30660 2.29949 2.75906 2.07562 2.07858 2.66045 2.72864 2.72813 2.08095 2.07974 2.09751 2.08018 2.08142 2.09743 1.78733 1.77277 1.98009 1.81658 2.10301 1.96603 2.12610 2.06621 2.09088 2.09535 2.09621 2.09159 2.09501 2.08213 2.10604 2.09410 2.09309 2.09599 2.09438 2.09145 2.09736 2.09665 2.09227 2.09426 2.11079 2.08319 2.08602 2.09841 2.09718 2.08758 2.09714 2.09418 2.09186 2.09483 2.09080 2.09755 2.09648 2.09043 2.09627 2.09347 2.09481 2.09490 1.73943 1.88872 1.94018 1.87997 1.92137 2.06520 1.81304 1.80312 1.91501 1.96745 1.97744 1.97154 1.99975 2.00447 1.98259 1.91970 1.91850 1.96506 1.88437 1.89038 1.88367 1.92172 1.92190 1.96574 1.88698 1.87681 1.88841 3.19676 3.30300 1.02177 -2.12191 -0.81926 2.32025 -3.04409 0.09542 0.39959 -2.82807 2.25154 -0.97612 -1.72460 1.33093 -1.14499 -3.10663 0.88084 3.01206 1.05042 -1.24530 0.85694 -1.10469 2.88277 -3.13826 0.01309 0.00545 -3.12639 3.13964 -0.00437 -0.00399 3.13518 -0.00323 3.14118 3.12863 -0.01014 0.00032 3.14052 -3.13881 0.00139 -0.00045 -3.13955 3.13832 -0.00078 0.00191 3.14101 -3.13828 0.00081 3.05490 -0.08049 -0.00049 -3.13589 -3.05368 0.08460 0.00309 3.14136 -0.00363 3.14089 3.13180 -0.00687 -0.00157 3.13785 -3.13985 -0.00043 0.00516 -3.13811 -3.13938 0.00055 -0.00256 3.14070 3.14121 0.00128 2.19598 0.10453 -1.99768 -2.12150 2.07024 -0.03198 0.11426 -1.97719 2.20378 -1.20540 1.13635 0.81192 -3.12952 3.07628 -0.86515 -2.98770 -0.91513 1.18549 0.94371 3.01628 -1.16629 0.85277 2.93189 -1.24181 -3.08083 -1.00171 1.10777 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001517 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.599306e-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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 3 3 4 4 5 5 6 6 8 8 10 14 14 15 15 16 16 17 17 19 19 21 25 25 25 26 29 29 29 32 32 33 33 33 37 37 37 2 3 14 25 4 5 6 7 8 9 10 11 10 12 13 15 16 17 18 19 20 21 22 21 23 24 26 27 28 29 30 31 32 33 37 34 35 36 38 39 40 1.4149 1.835 1.8224 1.8852 1.4008 1.3969 1.3917 1.0937 1.3956 1.0939 1.3969 1.0922 1.393 1.092 1.0923 1.3982 1.3995 1.3943 1.0932 1.3926 1.0932 1.394 1.092 1.3951 1.0919 1.0921 1.4455 1.2206 1.2168 1.46 1.0984 1.0999 1.4079 1.4439 1.4437 1.1012 1.1006 1.11 1.1008 1.1014 1.1099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 14 1 1 4 3 3 6 3 3 8 4 4 10 5 5 10 6 6 8 1 1 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 1 1 1 26 26 27 26 26 26 30 30 31 29 29 33 32 32 32 34 34 35 32 32 32 38 38 39 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 33 33 33 33 33 33 37 37 37 37 37 37 3 14 25 14 25 25 4 5 5 6 7 7 8 9 9 10 11 11 10 12 12 8 13 13 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 26 27 28 27 28 28 30 31 32 31 32 32 33 37 37 34 35 36 35 36 36 38 39 40 39 40 40 102.4069 101.5713 113.4442 104.083 120.4951 112.6494 121.8172 118.3843 119.7984 120.0544 120.1041 119.8391 120.0353 119.2973 120.6672 119.9829 119.9255 120.0915 119.9988 119.8311 120.17 120.1295 119.8784 119.992 120.9374 119.3595 119.5206 120.2299 120.1593 119.6098 120.157 119.9879 119.8549 120.0251 119.7938 120.1809 120.1195 119.7731 120.1073 119.9471 120.0238 120.029 99.6604 108.2236 111.1547 107.7163 110.0853 118.3294 103.8754 103.3131 109.725 112.7268 113.2965 112.9626 114.5771 114.8495 113.5946 109.9911 109.9215 112.59 107.9667 108.3111 107.9261 110.1073 110.1153 112.6293 108.1153 107.5341 108.1969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 25 26 29 14 -1 183.1599 -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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2 2 14 14 25 25 2 2 3 3 25 25 2 2 2 3 3 3 14 14 14 1 1 5 5 1 1 4 4 3 3 7 7 3 3 9 9 4 4 11 11 5 5 12 12 1 1 16 16 1 1 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 23 1 1 1 27 27 27 28 28 28 26 26 30 30 31 31 29 29 29 37 37 37 29 29 29 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 3 3 3 3 3 3 14 14 14 14 14 14 25 25 25 25 25 25 25 25 25 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 33 33 33 33 33 33 37 37 37 37 37 4 5 4 5 4 5 15 16 15 16 15 16 26 27 28 26 27 28 26 27 28 6 7 6 7 8 9 8 9 10 11 10 11 10 12 10 12 8 13 8 13 6 13 6 13 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 24 30 31 32 30 31 32 30 31 32 33 37 33 37 33 37 34 35 36 34 35 36 38 39 40 38 39 58.5491 -121.5691 -46.9329 132.9488 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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AuxInfo=1/0/N:10,21,6,8,17,19,4,5,15,16,3,14,25,1;29,33,37,32/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4;1.3/rA:40nP4HC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHHC3HHNCHHHCHHH/rB:s1;s1;s3;s3;s4;s4;s5;s5;s6s8;s6;s8;s10;s1;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s1;s25;s25;s25;;s29;s29;s29;s32;s33;s33;s33;s32;s37;s37;s37;/rC:.5527,-.6494,-.8454;.657,-.4839,-2.2467;2.3026,-.5399,-.3043;3.0868,.5913,-.5646;2.8527,-1.6216,.3874;4.4116,.6336,-.1407;2.657,1.4469,-1.0933;4.1811,-1.5761,.813;2.2312,-2.4984,.5916;4.959,-.4512,.5484;5.0212,1.5164,-.3451;4.6074,-2.4232,1.3544;5.9985,-.4154,.8821;-.168,.9468,-.3415;-.8875,1.7294,-1.2498;-.0869,1.344,.998;-1.5199,2.8967,-.8237;-.9621,1.4262,-2.2974;-.7219,2.5085,1.4222;.4735,.7377,1.7147;-1.4401,3.2852,.5127;-2.0793,3.5028,-1.5392;-.6574,2.8106,2.4695;-1.9382,4.1978,.847;-.5145,-2.1193,-.3411;-1.7971,-1.6673,-.8309;-.5718,-2.149,.8778;-.1755,-3.1299,-.928;-3.1781,-1.2889,-1.1159;-3.5462,-2.1,-1.7586;-3.0736,-.3349,-1.6534;-3.8951,-1.1645,.0893;-4.1265,-2.4103,.7817;-4.8209,-2.2509,1.6214;-4.5838,-3.1405,.097;-3.1919,-2.8557,1.1818;-3.4489,-.0974,.9533;-3.3509,.8374,.3804;-4.1818,.0696,1.7584;-2.4641,-.3088,1.4194; 0.5539552 0.2314396 0.1857091 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 382 382 382 382 382 MxSgAt= 40 MxSgA2= 40. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 382 382 382 382 382 MxSgAt= 40 MxSgA2= 40. 1 0.7573 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12075 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 4.12D-14 1.00D-09 XBig12= 1.50D-01 7.97D-02. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.12D-14 1.00D-09 XBig12= 2.46D-02 2.80D-02. 117 vectors produced by pass 2 Test12= 4.12D-14 1.00D-09 XBig12= 5.34D-04 3.94D-03. 117 vectors produced by pass 3 Test12= 4.12D-14 1.00D-09 XBig12= 7.72D-06 3.74D-04. 117 vectors produced by pass 4 Test12= 4.12D-14 1.00D-09 XBig12= 2.14D-07 1.03D-04. 117 vectors produced by pass 5 Test12= 4.12D-14 1.00D-09 XBig12= 3.12D-09 6.41D-06. 117 vectors produced by pass 6 Test12= 4.12D-14 1.00D-09 XBig12= 3.20D-11 4.93D-07. 66 vectors produced by pass 7 Test12= 4.12D-14 1.00D-09 XBig12= 2.85D-13 4.34D-08. 4 vectors produced by pass 8 Test12= 4.12D-14 1.00D-09 XBig12= 2.96D-15 3.16D-09. 2 vectors produced by pass 9 Test12= 4.12D-14 1.00D-09 XBig12= 1.56D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 891 with 123 vectors. 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NGot= 1572864000 LenX= 1572559308 LenY= 1572411411 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7581 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 P H C C C C H C H C H H H C C C C H C H C H H H B H H H C H H N C H H H C H H H 31 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 1 13 1 1 14 13 1 1 1 13 1 1 1 -0.01465 0.00029 0.05692 0.00230 0.00532 0.00345 0.00029 0.00008 -0.00015 0.00051 0.00016 0.00009 0.00003 0.00686 -0.00077 0.00124 0.00030 0.00000 0.00058 0.00013 -0.00003 -0.00003 0.00002 -0.00000 0.16927 -0.02597 -0.00514 -0.00505 0.28392 -0.00351 -0.00330 0.04660 -0.00255 0.00044 0.00079 0.00329 -0.00085 0.00069 0.00041 0.00333 -26.53169 1.31100 63.98778 2.58376 5.97701 3.88034 1.27605 0.08474 -0.65401 0.57288 0.70038 0.38262 0.15254 7.71612 -0.86714 1.39457 0.33629 0.00239 0.65254 0.60075 -0.03524 -0.13085 0.09188 -0.00900 242.79322 -116.06792 -22.95418 -22.58672 319.17953 -15.68533 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1.05843 1.07296 1.08091 1.11471 1.13893 1.14489 1.15852 1.17653 1.19308 1.22523 1.23154 1.24133 1.25405 1.26901 1.27693 1.29864 1.30951 1.31568 1.32051 1.32271 1.32900 1.33859 1.34571 1.35207 1.36534 1.37425 1.37844 1.38514 1.40342 1.41305 1.41532 1.48055 1.52508 1.56620 1.57565 1.59469 1.59961 1.60517 1.61469 1.63076 1.63518 1.65035 1.66683 1.68459 1.71298 1.73031 1.73852 1.74723 1.75188 1.76101 1.76778 1.77965 1.78643 1.79803 1.81534 1.82329 1.82596 1.82767 1.83601 1.83636 1.83930 1.84697 1.84871 1.87167 1.87481 1.88803 1.89666 1.89878 1.90373 1.90876 1.92506 1.92820 1.93296 1.94525 1.95242 1.95845 1.96189 1.96710 1.98337 1.99089 2.00411 2.02239 2.02349 2.03128 2.04577 2.05410 2.05711 2.05846 2.06521 2.07403 2.08025 2.09717 2.10572 2.12061 2.14034 2.14599 2.17835 2.18497 2.21386 2.21745 2.23128 2.23543 2.24284 2.26429 2.28000 2.28793 2.30827 2.31201 2.32567 2.35528 2.36651 2.37077 2.37620 2.37720 2.38051 2.38195 2.39986 2.41289 2.41439 2.42008 2.42665 2.44463 2.45684 2.46462 2.48614 2.52635 2.53284 2.59920 2.60553 2.61985 2.67482 2.68180 2.68821 2.69981 2.70329 2.71605 2.71864 2.72360 2.73570 2.74828 2.78997 2.79999 2.80115 2.80271 2.80694 2.81664 2.89526 2.90907 2.94410 2.94510 2.95428 2.95703 2.96544 2.98813 2.99666 3.00847 3.02393 3.09887 3.10804 3.18529 3.19265 3.22662 3.23011 3.27756 3.28249 3.28652 3.30431 3.67876 3.68533 -77.26076 -14.42568 -10.32534 -10.32446 -10.32219 -10.32180 -10.32001 -10.31974 -10.31931 -10.31865 -10.31857 -10.31764 -10.31696 -10.31518 -10.30170 -10.30138 -10.28491 -6.78453 -6.71362 -4.86582 -4.86519 -4.86194 -1.00235 -0.97176 -0.96463 -0.87949 -0.85593 -0.85263 -0.85041 -0.78318 -0.77068 -0.76449 -0.71224 -0.70907 -0.70066 -0.67843 -0.64720 -0.62321 -0.61219 -0.57201 -0.56263 -0.55367 -0.55056 -0.54235 -0.54075 -0.53766 -0.52451 -0.52157 -0.51533 -0.51191 -0.50255 -0.48183 -0.47138 -0.45674 -0.44999 -0.44264 -0.44027 -0.43987 -0.43428 -0.42908 -0.42609 -0.39666 -0.38383 -0.37010 -0.35204 -0.34780 -0.34566 -0.33411 -0.27719 0.02727 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1.04910 1.05581 1.06130 1.07475 1.08383 1.11774 1.14287 1.14716 1.16144 1.17825 1.19622 1.22703 1.23398 1.24288 1.25841 1.27072 1.27896 1.30060 1.31218 1.31585 1.32210 1.32719 1.33053 1.34184 1.34591 1.35236 1.36615 1.37506 1.37935 1.38548 1.40614 1.41572 1.41638 1.49280 1.52952 1.56757 1.57593 1.59594 1.60112 1.60767 1.61654 1.63226 1.63629 1.65287 1.66881 1.68860 1.71376 1.73164 1.74120 1.74747 1.75215 1.76293 1.76876 1.77978 1.78670 1.79842 1.81581 1.82351 1.82627 1.82783 1.83619 1.83683 1.83985 1.84734 1.85065 1.87284 1.88164 1.88960 1.89822 1.90017 1.90409 1.91116 1.92607 1.92930 1.93413 1.94625 1.95352 1.96208 1.96360 1.97149 1.98466 1.99229 2.00755 2.02297 2.02370 2.03148 2.05272 2.05469 2.05842 2.05908 2.06549 2.07497 2.08259 2.09871 2.10766 2.12207 2.14579 2.14736 2.17867 2.18540 2.21550 2.21970 2.23227 2.23597 2.24365 2.26549 2.28754 2.29078 2.30903 2.31312 2.32902 2.35578 2.36698 2.37162 2.37704 2.37794 2.38121 2.38743 2.40299 2.41313 2.41455 2.42044 2.42693 2.44646 2.46012 2.46932 2.49033 2.53081 2.53391 2.59935 2.60573 2.62653 2.67684 2.68391 2.68905 2.70052 2.70367 2.71628 2.71899 2.73129 2.73926 2.75334 2.79307 2.80012 2.80122 2.80287 2.80699 2.82225 2.89569 2.91001 2.94420 2.94536 2.95451 2.96441 2.96615 2.99148 2.99718 3.01294 3.03582 3.09915 3.10831 3.18534 3.19279 3.23170 3.23568 3.27766 3.28278 3.29321 3.30933 3.67889 3.68561 2-A. 9.64319983e-01 1.48308818e+00 1.32666612e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4511 3.7696 0.3372 4.5090 -112.3234 -117.9284 -113.1328 -5.0191 0.4182 -2.7520 2.1381 -3.4669 1.3287 -5.0191 0.4182 -2.7520 81.4058 44.4583 0.0978 -13.8152 3.4209 27.0842 -12.4440 13.3692 11.0262 -6.9618 -5376.2753 -2193.9766 -664.8046 29.6702 40.5881 -70.1898 -12.4174 -5.3572 1.7904 -1189.1208 -1046.2841 -461.8000 -65.9019 14.0718 -13.2166 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -1004.9020207 0.758099 0. 0.750034 4.882E-9 1.1E-6 1.5989574,-2.5800743,0.9811169,-3.7252841,0.3074973,-2.0544344 C01 [X(C15H22B1N1P1)] 0.9622882 1.4841117 0.1359337 0.000000324 -0.000000361 -0.000001764 0.000000793 -0.000000769 -0.000000272 -0.000000343 -0.000000559 0.000000094 0.000000062 -0.000000049 -0.000000465 0.000000265 0.000000115 0.000000637 -0.000000113 0.000000153 -0.000000328 -0.000000083 -0.000000283 -0.000000626 -0.000000146 0.000000614 0.000000322 0.000000289 0.000000502 0.000000775 0.000000125 0.000000599 -0.000000050 -0.000000126 0.000000137 -0.000000720 0.000000162 0.000000728 0.000000698 0.000000001 0.000000646 -0.000000063 0.000000663 0.000000476 0.000000136 0.000000021 0.000001229 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Gaussian 16 GINC-NODO02 BPR coments ES64L-G16RevC.02 114 C1[X(C15H22BNP)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 235.95196099999998 AuxInfo=1/0/N:10,21,6,8,17,19,4,5,15,16,3,14,25,1;29,33,37,32/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4;1.3/rA:40nP4HC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHHC3HHNCHHHCHHH/rB:s1;s1;s3;s3;s4;s4;s5;s5;s6s8;s6;s8;s10;s1;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s1;s25;s25;s25;;s29;s29;s29;s32;s33;s33;s33;s32;s37;s37;s37;/rC:.5573,-.6488,-.845;.6623,-.4807,-2.2459;2.3067,-.538,-.3024;3.0896,.5947,-.5603;2.8577,-1.6202,.3877;4.4141,.638,-.1353;2.659,1.4507,-1.0877;4.1858,-1.5736,.8143;2.2372,-2.4981,.5899;4.9624,-.4473,.5522;5.0226,1.522,-.3378;4.6128,-2.4212,1.3545;6.0016,-.4108,.8867;-.1658,.9456,-.3388;-.8857,1.7288,-1.2462;-.0861,1.3405,1.0015;-1.5199,2.8945,-.8185;-.9592,1.4274,-2.2944;-.723,2.5034,1.4272;.4745,.7337,1.7175;-1.4416,3.2808,.5186;-2.0797,3.5012,-1.5333;-.6596,2.8038,2.4751;-1.9411,4.1921,.8542;-.5083,-2.121,-.344;-1.7912,-1.6698,-.8339;-.5665,-2.1529,.8748;-.1676,-3.1302,-.9324;-3.1725,-1.2927,-1.1192;-3.5391,-2.1031,-1.7635;-3.0689,-.3377,-1.655;-3.8905,-1.1714,.0858;-4.1208,-2.4187,.7758;-4.8159,-2.2617,1.6153;-4.5766,-3.1483,.0895;-3.1858,-2.8636,1.1758;-3.4463,-.1052,.9519;-3.3491,.8307,.3807;-4.1799,.0594,1.7568;-2.4615,-.3161,1.4183; coments Redundant internal coordinates found in file. (old form). 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 31 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 1 12 1 1 14 12 1 1 1 12 1 1 1 30.9737634 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 1 0 1 1 2 0 1 1 1 0 1 1 1 12.9400000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "57_TS_TMa.chk" 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 3 3 4 4 5 5 6 6 8 8 10 14 14 15 15 16 16 17 17 19 19 21 25 25 25 26 29 29 29 32 32 33 33 33 37 37 37 2 3 14 25 4 5 6 7 8 9 10 11 10 12 13 15 16 17 18 19 20 21 22 21 23 24 26 27 28 29 30 31 32 33 37 34 35 36 38 39 40 1.4149 1.835 1.8224 1.8852 1.4008 1.3969 1.3917 1.0937 1.3956 1.0939 1.3969 1.0922 1.393 1.092 1.0923 1.3982 1.3995 1.3943 1.0932 1.3926 1.0932 1.394 1.092 1.3951 1.0919 1.0921 1.4455 1.2206 1.2168 1.46 1.0984 1.0999 1.4079 1.4439 1.4437 1.1012 1.1006 1.11 1.1008 1.1014 1.1099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 14 1 1 4 3 3 6 3 3 8 4 4 10 5 5 10 6 6 8 1 1 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 1 1 1 26 26 27 26 26 26 30 30 31 29 29 33 32 32 32 34 34 35 32 32 32 38 38 39 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 33 33 33 33 33 33 37 37 37 37 37 37 3 14 25 14 25 25 4 5 5 6 7 7 8 9 9 10 11 11 10 12 12 8 13 13 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 26 27 28 27 28 28 30 31 32 31 32 32 33 37 37 34 35 36 35 36 36 38 39 40 39 40 40 102.4069 101.5713 113.4442 104.083 120.4951 112.6494 121.8172 118.3843 119.7984 120.0544 120.1041 119.8391 120.0353 119.2973 120.6672 119.9829 119.9255 120.0915 119.9988 119.8311 120.17 120.1295 119.8784 119.992 120.9374 119.3595 119.5206 120.2299 120.1593 119.6098 120.157 119.9879 119.8549 120.0251 119.7938 120.1809 120.1195 119.7731 120.1073 119.9471 120.0238 120.029 99.6604 108.2236 111.1547 107.7163 110.0853 118.3294 103.8754 103.3131 109.725 112.7268 113.2965 112.9626 114.5771 114.8495 113.5946 109.9911 109.9215 112.59 107.9667 108.3111 107.9261 110.1073 110.1153 112.6293 108.1153 107.5341 108.1969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 25 25 26 26 29 29 14 14 -1 -2 183.1599 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 189.2444 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2 2 14 14 25 25 2 2 3 3 25 25 2 2 2 3 3 3 14 14 14 1 1 5 5 1 1 4 4 3 3 7 7 3 3 9 9 4 4 11 11 5 5 12 12 1 1 16 16 1 1 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 23 1 1 1 27 27 27 28 28 28 26 26 30 30 31 31 29 29 29 37 37 37 29 29 29 33 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 3 3 3 3 3 3 14 14 14 14 14 14 25 25 25 25 25 25 25 25 25 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 33 33 33 33 33 33 37 37 37 37 37 37 4 5 4 5 4 5 15 16 15 16 15 16 26 27 28 26 27 28 26 27 28 6 7 6 7 8 9 8 9 10 11 10 11 10 12 10 12 8 13 8 13 6 13 6 13 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 24 30 31 32 30 31 32 30 31 32 33 37 33 37 33 37 34 35 36 34 35 36 38 39 40 38 39 40 58.5491 -121.5691 -46.9329 132.9488 -174.4142 5.4675 22.9112 -162.021 129.0205 -55.9117 -98.7896 76.2782 -65.6034 -178.0007 50.4622 172.5819 60.1847 -71.3524 49.0961 -63.3012 165.1617 -179.8076 0.7511 0.3122 -179.129 179.8871 -0.2517 -0.2287 179.6325 -0.1851 179.9761 179.2576 -0.5811 0.0186 179.9387 -179.8407 0.0794 -0.026 -179.8831 179.8125 -0.0447 0.1095 179.9665 -179.8104 0.0466 175.032 -4.6121 -0.0279 -179.672 -174.9607 4.8493 0.1779 179.9878 -0.2089 179.9594 179.4371 -0.3945 -0.0912 179.7852 -179.9015 -0.025 0.2961 -179.7998 -179.873 0.0312 -0.1463 179.9496 179.9777 0.0736 125.8408 6.0114 -114.4418 -121.5241 118.6465 -1.8067 6.5801 -113.2493 126.2974 -69.0581 65.117 46.5212 -179.3037 176.259 -49.5659 -171.1751 -52.4256 67.9303 54.0746 172.824 -66.8201 48.8855 168.0096 -71.1275 -176.4909 -57.3668 63.4961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.04987 0.00087 0.00151 0.00274 0.00382 0.00446 0.00564 0.00846 0.01245 0.01272 0.01467 0.01756 0.01793 0.01816 0.01848 0.01855 0.02096 0.02124 0.02165 0.02467 0.02516 0.02586 0.02623 0.02640 0.02667 0.02747 0.02862 0.02926 0.02986 0.03000 0.03021 0.03052 0.03829 0.03976 0.04425 0.04863 0.05042 0.05230 0.06072 0.06077 0.06172 0.06194 0.06448 0.08951 0.09725 0.11038 0.11052 0.11370 0.11536 0.11579 0.11931 0.11992 0.12243 0.12266 0.12384 0.12696 0.12714 0.12758 0.13188 0.13766 0.15081 0.15578 0.15928 0.16287 0.16590 0.16966 0.17047 0.17474 0.18146 0.19331 0.19369 0.19381 0.19441 0.19631 0.19957 0.21925 0.22447 0.22571 0.22922 0.24635 0.28804 0.29015 0.31679 0.31697 0.33884 0.34005 0.34116 0.34229 0.34324 0.34806 0.36013 0.36093 0.36110 0.36236 0.36401 0.36453 0.36461 0.36498 0.36621 0.36661 0.37340 0.39287 0.41662 0.42834 0.43069 0.43273 0.43318 0.44359 0.49106 0.49138 0.49215 0.49298 0.52797 0.52835 R30 R27 A51 A46 D81 1 -0.80663 0.52703 0.07951 -0.07688 0.07051 A47 D84 D18 D15 D20 Angle between quadratic step and forces= 75.63 degrees. 1 2 0.00034301 0.00000006 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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.67373 3.46756 3.44385 3.56249 2.64719 2.63968 2.62984 2.06681 2.63739 2.06723 2.63974 2.06387 2.63242 2.06358 2.06416 2.64225 2.64472 2.63476 2.06580 2.63157 2.06588 2.63423 2.06351 2.63643 2.06348 2.06369 2.73162 2.30659 2.29950 2.75902 2.07562 2.07858 2.66045 2.72865 2.72812 2.08095 2.07974 2.09751 2.08018 2.08142 2.09743 1.78734 1.77275 1.97998 1.81659 2.10304 1.96610 2.12611 2.06620 2.09088 2.09534 2.09621 2.09159 2.09501 2.08213 2.10604 2.09410 2.09309 2.09599 2.09437 2.09145 2.09736 2.09665 2.09227 2.09426 2.11076 2.08322 2.08603 2.09841 2.09718 2.08758 2.09714 2.09418 2.09186 2.09483 2.09080 2.09755 2.09648 2.09043 2.09627 2.09347 2.09481 2.09490 1.73940 1.88886 1.94002 1.88000 1.92135 2.06524 1.81297 1.80315 1.91506 1.96745 1.97740 1.97157 1.99975 2.00450 1.98260 1.91971 1.91849 1.96507 1.88437 1.89039 1.88367 1.92173 1.92188 1.96575 1.88697 1.87682 1.88839 3.19674 3.30294 1.02187 -2.12178 -0.81913 2.32039 -3.04410 0.09543 0.39988 -2.82780 2.25183 -0.97584 -1.72420 1.33131 -1.14500 -3.10670 0.88073 3.01212 1.05042 -1.24533 0.85689 -1.10481 2.88262 -3.13824 0.01311 0.00545 -3.12639 3.13962 -0.00439 -0.00399 3.13518 -0.00323 3.14118 3.12864 -0.01014 0.00032 3.14052 -3.13881 0.00139 -0.00045 -3.13955 3.13832 -0.00078 0.00191 3.14101 -3.13828 0.00081 3.05489 -0.08050 -0.00049 -3.13587 -3.05364 0.08464 0.00310 3.14138 -0.00365 3.14088 3.13177 -0.00689 -0.00159 3.13784 -3.13987 -0.00044 0.00517 -3.13810 -3.13938 0.00054 -0.00255 3.14071 3.14120 0.00128 2.19634 0.10492 -1.99739 -2.12100 2.07077 -0.03153 0.11484 -1.97657 2.20431 -1.20529 1.13651 0.81195 -3.12944 3.07630 -0.86509 -2.98757 -0.91500 1.18561 0.94378 3.01635 -1.16623 0.85321 2.93232 -1.24141 -3.08035 -1.00124 1.10822 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 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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-0.00051 -0.00048 0.00020 0.00025 0.00026 0.00015 0.00020 0.00021 0.00022 0.00028 0.00028 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00001 -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 0.00002 0.00002 -0.00001 -0.00002 -0.00004 -0.00005 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00035 -0.00038 -0.00028 -0.00048 -0.00050 -0.00041 -0.00051 -0.00054 -0.00044 -0.00011 -0.00016 -0.00002 -0.00008 -0.00002 -0.00007 -0.00011 -0.00011 -0.00010 -0.00004 -0.00004 -0.00003 -0.00029 -0.00028 -0.00026 -0.00034 -0.00033 -0.00031 2.67373 3.46756 3.44385 3.56249 2.64719 2.63968 2.62984 2.06681 2.63739 2.06722 2.63974 2.06387 2.63242 2.06358 2.06416 2.64225 2.64472 2.63476 2.06580 2.63156 2.06588 2.63423 2.06351 2.63644 2.06348 2.06369 2.73163 2.30660 2.29949 2.75905 2.07562 2.07858 2.66046 2.72864 2.72813 2.08095 2.07974 2.09751 2.08018 2.08142 2.09743 1.78732 1.77277 1.98006 1.81659 2.10303 1.96603 2.12611 2.06620 2.09088 2.09535 2.09621 2.09159 2.09501 2.08213 2.10604 2.09410 2.09309 2.09599 2.09438 2.09145 2.09736 2.09665 2.09227 2.09426 2.11079 2.08319 2.08603 2.09841 2.09718 2.08758 2.09714 2.09418 2.09186 2.09483 2.09080 2.09755 2.09648 2.09043 2.09627 2.09347 2.09481 2.09490 1.73939 1.88876 1.94015 1.87999 1.92137 2.06521 1.81304 1.80311 1.91502 1.96745 1.97743 1.97155 1.99975 2.00447 1.98259 1.91971 1.91850 1.96506 1.88437 1.89038 1.88367 1.92173 1.92189 1.96573 1.88698 1.87681 1.88841 3.19669 3.30298 1.02189 -2.12179 -0.81913 2.32037 -3.04400 0.09551 0.39943 -2.82821 2.25138 -0.97626 -1.72471 1.33083 -1.14480 -3.10644 0.88099 3.01227 1.05062 -1.24512 0.85711 -1.10454 2.88290 -3.13826 0.01309 0.00545 -3.12639 3.13964 -0.00438 -0.00400 3.13517 -0.00323 3.14118 3.12863 -0.01014 0.00033 3.14052 -3.13881 0.00139 -0.00045 -3.13955 3.13832 -0.00078 0.00191 3.14100 -3.13828 0.00081 3.05491 -0.08048 -0.00050 -3.13588 -3.05368 0.08458 0.00310 3.14136 -0.00363 3.14089 3.13179 -0.00687 -0.00157 3.13785 -3.13984 -0.00042 0.00516 -3.13810 -3.13938 0.00055 -0.00256 3.14070 3.14121 0.00128 2.19599 0.10454 -1.99767 -2.12147 2.07027 -0.03194 0.11433 -1.97711 2.20386 -1.20540 1.13634 0.81192 -3.12952 3.07628 -0.86516 -2.98768 -0.91511 1.18551 0.94374 3.01630 -1.16626 0.85292 2.93205 -1.24167 -3.08069 -1.00156 1.10791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001448 0.000343 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.129347e-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 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 3 3 4 4 5 5 6 6 8 8 10 14 14 15 15 16 16 17 17 19 19 21 25 25 25 26 29 29 29 32 32 33 33 33 37 37 37 2 3 14 25 4 5 6 7 8 9 10 11 10 12 13 15 16 17 18 19 20 21 22 21 23 24 26 27 28 29 30 31 32 33 37 34 35 36 38 39 40 1.4149 1.835 1.8224 1.8852 1.4008 1.3969 1.3917 1.0937 1.3956 1.0939 1.3969 1.0922 1.393 1.092 1.0923 1.3982 1.3995 1.3943 1.0932 1.3926 1.0932 1.394 1.092 1.3951 1.0919 1.0921 1.4455 1.2206 1.2168 1.46 1.0984 1.0999 1.4079 1.4439 1.4437 1.1012 1.1006 1.11 1.1008 1.1014 1.1099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 2 2 2 3 3 14 1 1 4 3 3 6 3 3 8 4 4 10 5 5 10 6 6 8 1 1 15 14 14 17 14 14 19 15 15 21 16 16 21 17 17 19 1 1 1 26 26 27 26 26 26 30 30 31 29 29 33 32 32 32 34 34 35 32 32 32 38 38 39 1 1 1 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 14 14 14 15 15 15 16 16 16 17 17 17 19 19 19 21 21 21 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 33 33 33 33 33 33 37 37 37 37 37 37 3 14 25 14 25 25 4 5 5 6 7 7 8 9 9 10 11 11 10 12 12 8 13 13 15 16 16 17 18 18 19 20 20 21 22 22 21 23 23 19 24 24 26 27 28 27 28 28 30 31 32 31 32 32 33 37 37 34 35 36 35 36 36 38 39 40 39 40 40 102.4069 101.5713 113.4442 104.083 120.4951 112.6494 121.8172 118.3843 119.7984 120.0544 120.1041 119.8391 120.0353 119.2973 120.6672 119.9829 119.9255 120.0915 119.9988 119.8311 120.17 120.1295 119.8784 119.992 120.9374 119.3595 119.5206 120.2299 120.1593 119.6098 120.157 119.9879 119.8549 120.0251 119.7938 120.1809 120.1195 119.7731 120.1073 119.9471 120.0238 120.029 99.6604 108.2236 111.1547 107.7163 110.0853 118.3294 103.8754 103.3131 109.725 112.7268 113.2965 112.9626 114.5771 114.8495 113.5946 109.9911 109.9215 112.59 107.9667 108.3111 107.9261 110.1073 110.1153 112.6293 108.1153 107.5341 108.1969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 25 26 29 14 -1 183.1599 -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 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2 2 14 14 25 25 2 2 3 3 25 25 2 2 2 3 3 3 14 14 14 1 1 5 5 1 1 4 4 3 3 7 7 3 3 9 9 4 4 11 11 5 5 12 12 1 1 16 16 1 1 15 15 14 14 18 18 14 14 20 20 15 15 22 22 16 16 23 23 1 1 1 27 27 27 28 28 28 26 26 30 30 31 31 29 29 29 37 37 37 29 29 29 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 25 25 25 25 25 25 25 25 25 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 3 3 3 3 3 3 14 14 14 14 14 14 25 25 25 25 25 25 25 25 25 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 21 21 21 21 21 21 21 21 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 33 33 33 33 33 33 37 37 37 37 37 4 5 4 5 4 5 15 16 15 16 15 16 26 27 28 26 27 28 26 27 28 6 7 6 7 8 9 8 9 10 11 10 11 10 12 10 12 8 13 8 13 6 13 6 13 17 18 17 18 19 20 19 20 21 22 21 22 21 23 21 23 19 24 19 24 17 24 17 24 30 31 32 30 31 32 30 31 32 33 37 33 37 33 37 34 35 36 34 35 36 38 39 40 38 39 58.5491 -121.5691 -46.9329 132.9488 -174.4142 5.4675 22.9112 -162.021 129.0205 -55.9117 -98.7896 76.2782 -65.6034 -178.0007 50.4622 172.5819 60.1847 -71.3524 49.0961 -63.3012 165.1617 -179.8076 0.7511 0.3122 -179.129 179.8871 -0.2517 -0.2287 179.6325 -0.1851 179.9761 179.2576 -0.5811 0.0186 179.9387 -179.8407 0.0794 -0.026 -179.8831 179.8125 -0.0447 0.1095 179.9665 -179.8104 0.0466 175.032 -4.6121 -0.0279 -179.672 -174.9607 4.8493 0.1779 179.9878 -0.2089 179.9594 179.4371 -0.3945 -0.0912 179.7852 -179.9015 -0.025 0.2961 -179.7998 -179.873 0.0312 -0.1463 179.9496 179.9777 0.0736 125.8408 6.0114 -114.4418 -121.5241 118.6465 -1.8067 6.5801 -113.2493 126.2974 -69.0581 65.117 46.5212 -179.3037 176.259 -49.5659 -171.1751 -52.4256 67.9303 54.0746 172.824 -66.8201 48.8855 168.0096 -71.1275 -176.4909 -57.3668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 384 A 366 A 366 616 384 70 69 1382.5645652519 40 40 40 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0329174173 0.000000 1.414875 0.000000 1.834955 2.546478 0.000000 2.835445 3.144804 1.400833 0.000000 2.784826 3.613108 1.396860 2.420409 0.000000 4.127217 4.447679 2.419030 1.391652 2.791991 0.000000 2.980585 3.009784 2.166899 1.093708 3.412727 2.155816 0.000000 4.095664 4.793172 2.418813 2.791587 1.395648 2.417703 3.885240 0.000000 2.881171 3.819988 2.154852 3.408109 1.093928 3.885863 4.311080 2.168396 0.000000 4.625768 5.130474 2.791307 2.414741 2.415038 1.396890 3.405466 1.393014 3.410867 0.000000 4.990840 5.163740 3.408933 2.155451 3.884144 1.092155 2.480710 3.407446 4.978011 2.161929 0.000000 4.942312 5.686397 3.407360 3.883584 2.157905 3.408450 4.977226 1.092000 2.496825 2.159152 4.310487 0.000000 5.718023 6.190823 3.883615 3.403608 3.405250 2.159782 4.305321 2.157512 4.314628 1.092308 2.488622 2.487841 0.000000 1.822409 2.521402 2.883683 3.281729 4.031491 4.594708 2.965792 5.158722 4.300707 5.388203 5.220366 6.085859 6.432623 0.000000 2.810012 2.877158 4.027441 4.190376 5.281925 5.523683 3.559151 6.393076 5.566929 6.493830 5.981294 7.363387 7.520739 1.398216 0.000000 2.789411 3.797757 3.309759 3.616676 4.220029 4.694429 3.451524 5.174568 4.505785 5.374542 5.284517 6.029492 6.335669 1.399525 2.417042 0.000000 4.107359 4.265209 5.166347 5.157812 6.403222 6.385189 4.429549 7.428666 6.721596 7.420713 6.702215 8.401707 8.390808 2.421149 1.394256 2.789814 0.000000 2.951409 2.504499 4.300755 4.482529 5.572284 5.844362 3.814231 6.718689 5.826285 6.832499 6.294394 7.692400 7.870876 2.164691 1.093174 3.410658 2.155256 0.000000 4.091283 4.931169 4.628246 4.704102 5.559330 5.684225 4.344097 6.410426 5.871889 6.464959 6.090176 7.261368 7.348778 2.419934 2.788094 1.392565 2.414802 3.881235 0.000000 2.912845 4.149595 3.009044 3.470756 3.604022 4.354581 3.627062 4.462403 3.850102 4.784761 5.052840 5.216396 5.705189 2.164075 3.409349 1.093219 3.883028 4.316456 2.156400 0.000000 4.614867 5.120414 5.413615 5.376874 6.520859 6.457652 4.769197 7.437787 6.850914 7.410236 6.753772 8.358694 8.316551 2.795738 2.414985 2.415677 1.393976 3.403065 1.395141 3.405388 0.000000 4.964837 4.886918 6.088511 6.009594 7.368639 7.233295 5.182515 8.397663 7.689937 8.338504 7.469186 9.391649 9.298733 3.408932 2.156223 3.881770 1.091960 2.476966 3.406019 4.974986 2.160098 0.000000 4.942123 5.901208 5.261299 5.305646 6.024997 6.103062 5.053544 6.737780 6.328964 6.773041 6.468647 7.506965 7.564947 3.408068 3.880039 2.154473 3.405329 4.973177 1.091948 2.478999 2.160354 4.309362 0.000000 5.706472 6.182594 6.461856 6.344280 7.551794 7.348437 5.696342 8.413335 7.892239 8.323108 7.552777 9.324163 9.180124 3.887793 3.404897 3.405070 2.158506 4.303675 2.159609 4.305928 1.092056 2.489359 2.489392 0.000000 1.885188 2.770959 3.229841 4.512921 3.480833 5.646673 4.831343 4.865729 2.924389 5.790750 6.622855 5.403768 6.842376 3.085634 3.972088 3.737682 5.138448 4.074082 4.956660 3.655798 5.549302 5.957573 5.676600 6.583607 0.000000 2.560862 3.070389 4.284420 5.387458 4.807010 6.657245 5.441157 6.200803 4.352174 7.001919 7.540656 6.809205 8.079192 3.118819 3.541242 3.916325 4.572346 3.523820 4.865133 4.173708 5.143920 5.226017 5.678305 6.101957 1.445511 0.000000 2.546171 3.747678 3.499847 4.793254 3.499422 5.797829 5.219285 4.787762 2.839150 5.794929 6.798002 5.208357 6.795190 3.351681 4.434878 3.528497 5.408545 4.797510 4.691574 3.182151 5.515248 6.329096 5.209446 6.492226 1.220596 2.157123 0.000000 2.586576 3.071407 3.638502 4.962120 3.629817 5.985493 5.384993 4.942264 2.915514 5.976550 6.995335 5.346545 6.983110 4.118731 4.921757 4.871672 6.175595 4.822070 6.132984 4.729042 6.695451 6.927595 6.860404 7.742916 1.216843 2.185939 2.092895 0.000000 3.794918 4.078571 5.590939 6.564182 6.224302 7.889968 6.444696 7.613259 5.799928 8.347767 8.700184 8.246468 9.432174 3.828712 3.791477 4.577840 4.511534 3.698429 5.186042 5.045175 5.157063 4.934279 6.001252 5.957642 2.895721 1.460012 3.392285 3.527105 0.000000 4.442904 4.529533 6.225595 7.257107 6.766137 8.568401 7.176575 8.160840 6.249835 8.965495 9.406233 8.733688 10.045542 4.764824 4.689590 5.605972 5.472338 4.404760 6.271531 6.022819 6.212454 5.795813 7.094779 7.002584 3.346843 2.026619 3.974936 3.621089 1.098369 0.000000 3.728541 3.780402 5.546739 6.324094 6.398603 7.697754 6.027351 7.762396 6.153170 8.329773 8.406275 8.509196 9.420134 3.436093 3.033786 4.332405 3.680463 2.823966 4.803650 5.007682 4.523914 3.966130 5.721111 5.299681 3.384609 2.020173 3.994617 4.091113 1.099939 1.830239 0.000000 4.574071 5.161543 6.241540 7.228921 6.769838 8.502219 7.151795 8.118992 6.289888 8.894664 9.320763 8.687790 9.953552 4.305183 4.383361 4.649823 4.792525 4.583726 5.033563 5.034359 5.099621 5.266234 5.652388 5.758226 3.539153 2.345453 3.554585 4.328157 1.407851 2.100376 2.097661 0.000000 5.257736 5.980319 6.783202 7.928068 7.034714 9.111322 8.025586 8.349467 6.361156 9.297299 10.018484 8.752727 10.320183 5.310536 5.635220 5.519067 6.126632 5.849199 6.016331 5.651586 6.303007 6.674038 6.491625 6.961245 3.793737 2.928977 3.565596 4.364787 2.399582 2.624170 3.368336 1.443937 0.000000 6.125845 6.934825 7.574984 8.682655 7.797613 9.831826 8.772833 9.063367 7.131150 10.001850 10.720408 9.433670 10.998875 5.977299 6.289579 5.976861 6.585811 6.615783 6.284405 6.080373 6.580865 7.114187 6.608558 7.105966 4.734352 3.936740 4.314848 5.371353 3.334240 3.615538 4.177165 2.093987 1.101193 0.000000 5.786003 6.325839 7.372056 8.555842 7.595588 9.757982 8.653946 8.932166 6.862996 9.924803 10.683585 9.304527 10.955725 6.033086 6.260454 6.414443 6.832504 6.301185 6.970088 6.575245 7.165603 7.285887 7.514091 7.836584 4.218334 3.285906 4.205801 4.525861 2.622153 2.366979 3.635398 2.092631 1.100552 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1.100786 0.000000 5.450885 6.305621 6.831786 7.648560 7.363651 8.818784 7.536453 8.575488 7.005811 9.235210 9.550542 9.144765 10.229425 4.614068 4.759920 4.355512 4.663206 5.353160 4.246451 4.703134 4.405558 5.204053 4.521073 4.786024 4.759001 3.925284 4.327698 5.788206 3.333826 4.180937 3.610046 2.095479 2.665817 2.410783 3.636855 3.141601 1.101438 1.782939 0.000000 3.787639 4.817853 5.074009 5.963079 5.572822 7.113151 5.968360 6.792023 5.246388 7.475356 7.904058 7.381106 8.480286 3.154236 3.710031 2.925794 4.024654 4.368111 3.312472 3.132339 3.845475 4.840441 3.754680 4.573093 3.190292 2.711834 2.694446 4.325055 2.810346 3.805098 3.132789 2.132866 2.754372 3.060598 3.776322 2.659524 1.109912 1.783203 1.791258 0.000000 C15H22BNP(2) C1 1 C1 1 C1 1 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 0 0 0 0 0 0 0 0 0 0 0 235.95196099999998 AuxInfo=1/0/N:10,21,6,8,17,19,4,5,15,16,3,14,25,1;29,33,37,32/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4;1.3/rA:40nP4HC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHHC3HHNCHHHCHHH/rB:s1;s1;s3;s3;s4;s4;s5;s5;s6s8;s6;s8;s10;s1;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s1;s25;s25;s25;;s29;s29;s29;s32;s33;s33;s33;s32;s37;s37;s37;/rC:.5527,-.6494,-.8454;.657,-.4839,-2.2467;2.3026,-.5399,-.3043;3.0868,.5913,-.5646;2.8527,-1.6216,.3874;4.4116,.6336,-.1407;2.657,1.4469,-1.0933;4.1811,-1.5761,.813;2.2312,-2.4984,.5916;4.959,-.4512,.5484;5.0212,1.5164,-.3451;4.6074,-2.4232,1.3544;5.9985,-.4154,.8821;-.168,.9468,-.3415;-.8875,1.7294,-1.2498;-.0869,1.344,.998;-1.5199,2.8967,-.8237;-.9621,1.4262,-2.2974;-.7219,2.5085,1.4222;.4735,.7377,1.7147;-1.4401,3.2852,.5127;-2.0793,3.5028,-1.5392;-.6574,2.8106,2.4695;-1.9382,4.1978,.847;-.5145,-2.1193,-.3411;-1.7971,-1.6673,-.8309;-.5718,-2.149,.8778;-.1755,-3.1299,-.928;-3.1781,-1.2889,-1.1159;-3.5462,-2.1,-1.7586;-3.0736,-.3349,-1.6534;-3.8951,-1.1645,.0893;-4.1265,-2.4103,.7817;-4.8209,-2.2509,1.6214;-4.5838,-3.1405,.097;-3.1919,-2.8557,1.1818;-3.4489,-.0974,.9533;-3.3509,.8374,.3804;-4.1818,.0696,1.7584;-2.4641,-.3088,1.4194; 0.5539552 0.2314396 0.1857091 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 382 382 382 382 382 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1004.90202065931 -1004.90202066 1 0.7581 9.960055655513e+02 -5.109358976875e+03 1.725919742830e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572559308 LenY= 1572411411 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7581 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12075 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 4.12D-14 1.00D-09 XBig12= 2.50D+02 4.91D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 4.12D-14 1.00D-09 XBig12= 2.20D+01 6.01D-01. 120 vectors produced by pass 2 Test12= 4.12D-14 1.00D-09 XBig12= 7.09D-01 1.12D-01. 120 vectors produced by pass 3 Test12= 4.12D-14 1.00D-09 XBig12= 1.44D-02 1.45D-02. 120 vectors produced by pass 4 Test12= 4.12D-14 1.00D-09 XBig12= 1.91D-04 1.41D-03. 120 vectors produced by pass 5 Test12= 4.12D-14 1.00D-09 XBig12= 2.08D-06 1.49D-04. 120 vectors produced by pass 6 Test12= 4.12D-14 1.00D-09 XBig12= 1.89D-08 1.17D-05. 65 vectors produced by pass 7 Test12= 4.12D-14 1.00D-09 XBig12= 1.54D-10 1.02D-06. 6 vectors produced by pass 8 Test12= 4.12D-14 1.00D-09 XBig12= 1.29D-12 9.34D-08. 3 vectors produced by pass 9 Test12= 4.12D-14 1.00D-09 XBig12= 1.24D-14 7.57D-09. 1 vectors produced by pass 10 Test12= 4.12D-14 1.00D-09 XBig12= 1.45D-16 1.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 915 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.325 -5.857 215.671 13.409 -5.034 165.865 253.866 -14.312 242.283 20.452 -11.898 214.058 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 P H C C C C H C H C H H H C C C C H C H C H H H B H H H C H H N C H H H C H H H 31 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 1 13 1 1 14 13 1 1 1 13 1 1 1 -0.01465 0.00029 0.05692 0.00230 0.00532 0.00345 0.00029 0.00008 -0.00015 0.00051 0.00016 0.00009 0.00003 0.00686 -0.00077 0.00124 0.00030 0.00000 0.00058 0.00013 -0.00003 -0.00003 0.00002 -0.00000 0.16927 -0.02597 -0.00514 -0.00505 0.28392 -0.00351 -0.00330 0.04660 -0.00255 0.00044 0.00079 0.00329 -0.00085 0.00069 0.00041 0.00333 -26.53173 1.31100 63.98780 2.58376 5.97701 3.88033 1.27605 0.08473 -0.65401 0.57288 0.70038 0.38263 0.15254 7.71622 -0.86722 1.39448 0.33636 0.00241 0.65262 0.60077 -0.03532 -0.13087 0.09186 -0.00898 242.79320 -116.06792 -22.95418 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112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1541.4000 19.7565 26.8979 48.7250 52.1711 60.0130 63.3335 86.8988 94.5082 121.1137 145.1174 183.2588 215.6241 231.0772 248.8134 265.7319 292.2678 311.2038 377.6477 399.5225 411.1181 415.7949 432.3908 441.6822 445.2180 472.8299 508.9137 519.9923 558.9878 632.2835 633.0220 654.3460 702.9074 721.5357 725.2877 726.2062 727.7221 771.4462 775.1498 786.9232 877.3145 883.1184 883.3826 921.4517 940.3725 956.1606 971.3444 1016.0610 1019.9287 1020.3911 1023.5671 1041.5986 1046.5141 1059.0709 1059.6158 1061.0026 1084.6912 1095.8661 1101.8353 1108.8009 1112.5627 1117.0876 1117.5686 1135.2993 1151.9863 1176.7879 1180.2262 1180.5571 1202.4887 1206.8576 1237.2446 1270.6254 1327.6768 1334.1092 1366.5316 1368.4233 1370.1018 1377.1864 1433.3507 1442.1863 1457.2076 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AuxInfo=1/0/N:10,21,6,8,17,19,4,5,15,16,3,14,25,1;29,33,37,32/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4;1.3/rA:40nP4HC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHHC3HHNCHHHCHHH/rB:s1;s1;s3;s3;s4;s4;s5;s5;s6s8;s6;s8;s10;s1;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s1;s25;s25;s25;;s29;s29;s29;s32;s33;s33;s33;s32;s37;s37;s37;/rC:.5573,-.6488,-.845;.6623,-.4807,-2.2459;2.3067,-.538,-.3024;3.0896,.5947,-.5603;2.8577,-1.6202,.3877;4.4141,.638,-.1353;2.659,1.4507,-1.0877;4.1858,-1.5736,.8143;2.2372,-2.4981,.5899;4.9624,-.4473,.5522;5.0226,1.522,-.3378;4.6128,-2.4212,1.3545;6.0016,-.4108,.8867;-.1658,.9456,-.3388;-.8857,1.7288,-1.2462;-.0861,1.3405,1.0015;-1.5199,2.8945,-.8185;-.9592,1.4274,-2.2944;-.723,2.5034,1.4272;.4745,.7337,1.7175;-1.4416,3.2808,.5186;-2.0797,3.5012,-1.5333;-.6596,2.8038,2.4751;-1.9411,4.1921,.8542;-.5083,-2.121,-.344;-1.7912,-1.6698,-.8339;-.5665,-2.1529,.8748;-.1676,-3.1302,-.9324;-3.1725,-1.2927,-1.1192;-3.5391,-2.1031,-1.7635;-3.0689,-.3377,-1.655;-3.8905,-1.1714,.0858;-4.1208,-2.4187,.7758;-4.8159,-2.2617,1.6153;-4.5766,-3.1483,.0895;-3.1858,-2.8636,1.1758;-3.4463,-.1052,.9519;-3.3491,.8307,.3807;-4.1799,.0594,1.7568;-2.4615,-.3161,1.4183; Gaussian 16 12-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 114 C1[X(C15H22BNP)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 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 0 0 0 0 0 0 0 0 0 0 0 235.95196099999998 AuxInfo=1/0/N:10,21,6,8,17,19,4,5,15,16,3,14,25,1;29,33,37,32/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4;1.3/rA:40nP4HC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHHC3HHNCHHHCHHH/rB:s1;s1;s3;s3;s4;s4;s5;s5;s6s8;s6;s8;s10;s1;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s1;s25;s25;s25;;s29;s29;s29;s32;s33;s33;s33;s32;s37;s37;s37;/rC:.5573,-.6488,-.845;.6623,-.4807,-2.2459;2.3067,-.538,-.3024;3.0896,.5947,-.5603;2.8577,-1.6202,.3877;4.4141,.638,-.1353;2.659,1.4507,-1.0877;4.1858,-1.5736,.8143;2.2372,-2.4981,.5899;4.9624,-.4473,.5522;5.0226,1.522,-.3378;4.6128,-2.4212,1.3545;6.0016,-.4108,.8867;-.1658,.9456,-.3388;-.8857,1.7288,-1.2462;-.0861,1.3405,1.0015;-1.5199,2.8945,-.8185;-.9592,1.4274,-2.2944;-.723,2.5034,1.4272;.4745,.7337,1.7175;-1.4416,3.2808,.5186;-2.0797,3.5012,-1.5333;-.6596,2.8038,2.4751;-1.9411,4.1921,.8542;-.5083,-2.121,-.344;-1.7912,-1.6698,-.8339;-.5665,-2.1529,.8748;-.1676,-3.1302,-.9324;-3.1725,-1.2927,-1.1192;-3.5391,-2.1031,-1.7635;-3.0689,-.3377,-1.655;-3.8905,-1.1714,.0858;-4.1208,-2.4187,.7758;-4.8159,-2.2617,1.6153;-4.5766,-3.1483,.0895;-3.1858,-2.8636,1.1758;-3.4463,-.1052,.9519;-3.3491,.8307,.3807;-4.1799,.0594,1.7568;-2.4615,-.3161,1.4183; chk=57_TS_TMa.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 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 31 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 11 1 1 1 12 1 1 14 12 1 1 1 12 1 1 1 30.9737634 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 3 1 1 1 0 1 1 2 0 1 1 1 0 1 1 1 12.9400000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "57_TS_TMa.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 990 A 877 A 877 1310 990 70 69 1382.5645652519 40 40 40 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0329174173 0.000000 1.414875 0.000000 1.834955 2.546478 0.000000 2.835445 3.144804 1.400833 0.000000 2.784826 3.613108 1.396860 2.420409 0.000000 4.127217 4.447679 2.419030 1.391652 2.791991 0.000000 2.980585 3.009784 2.166899 1.093708 3.412727 2.155816 0.000000 4.095664 4.793172 2.418813 2.791587 1.395648 2.417703 3.885240 0.000000 2.881171 3.819988 2.154852 3.408109 1.093928 3.885863 4.311080 2.168396 0.000000 4.625768 5.130474 2.791307 2.414741 2.415038 1.396890 3.405466 1.393014 3.410867 0.000000 4.990840 5.163740 3.408933 2.155451 3.884144 1.092155 2.480710 3.407446 4.978011 2.161929 0.000000 4.942312 5.686397 3.407360 3.883584 2.157905 3.408450 4.977226 1.092000 2.496825 2.159152 4.310487 0.000000 5.718023 6.190823 3.883615 3.403608 3.405250 2.159782 4.305321 2.157512 4.314628 1.092308 2.488622 2.487841 0.000000 1.822409 2.521402 2.883683 3.281729 4.031491 4.594708 2.965792 5.158722 4.300707 5.388203 5.220366 6.085859 6.432623 0.000000 2.810012 2.877158 4.027441 4.190376 5.281925 5.523683 3.559151 6.393076 5.566929 6.493830 5.981294 7.363387 7.520739 1.398216 0.000000 2.789411 3.797757 3.309759 3.616676 4.220029 4.694429 3.451524 5.174568 4.505785 5.374542 5.284517 6.029492 6.335669 1.399525 2.417042 0.000000 4.107359 4.265209 5.166347 5.157812 6.403222 6.385189 4.429549 7.428666 6.721596 7.420713 6.702215 8.401707 8.390808 2.421149 1.394256 2.789814 0.000000 2.951409 2.504499 4.300755 4.482529 5.572284 5.844362 3.814231 6.718689 5.826285 6.832499 6.294394 7.692400 7.870876 2.164691 1.093174 3.410658 2.155256 0.000000 4.091283 4.931169 4.628246 4.704102 5.559330 5.684225 4.344097 6.410426 5.871889 6.464959 6.090176 7.261368 7.348778 2.419934 2.788094 1.392565 2.414802 3.881235 0.000000 2.912845 4.149595 3.009044 3.470756 3.604022 4.354581 3.627062 4.462403 3.850102 4.784761 5.052840 5.216396 5.705189 2.164075 3.409349 1.093219 3.883028 4.316456 2.156400 0.000000 4.614867 5.120414 5.413615 5.376874 6.520859 6.457652 4.769197 7.437787 6.850914 7.410236 6.753772 8.358694 8.316551 2.795738 2.414985 2.415677 1.393976 3.403065 1.395141 3.405388 0.000000 4.964837 4.886918 6.088511 6.009594 7.368639 7.233295 5.182515 8.397663 7.689937 8.338504 7.469186 9.391649 9.298733 3.408932 2.156223 3.881770 1.091960 2.476966 3.406019 4.974986 2.160098 0.000000 4.942123 5.901208 5.261299 5.305646 6.024997 6.103062 5.053544 6.737780 6.328964 6.773041 6.468647 7.506965 7.564947 3.408068 3.880039 2.154473 3.405329 4.973177 1.091948 2.478999 2.160354 4.309362 0.000000 5.706472 6.182594 6.461856 6.344280 7.551794 7.348437 5.696342 8.413335 7.892239 8.323108 7.552777 9.324163 9.180124 3.887793 3.404897 3.405070 2.158506 4.303675 2.159609 4.305928 1.092056 2.489359 2.489392 0.000000 1.885188 2.770959 3.229841 4.512921 3.480833 5.646673 4.831343 4.865729 2.924389 5.790750 6.622855 5.403768 6.842376 3.085634 3.972088 3.737682 5.138448 4.074082 4.956660 3.655798 5.549302 5.957573 5.676600 6.583607 0.000000 2.560862 3.070389 4.284420 5.387458 4.807010 6.657245 5.441157 6.200803 4.352174 7.001919 7.540656 6.809205 8.079192 3.118819 3.541242 3.916325 4.572346 3.523820 4.865133 4.173708 5.143920 5.226017 5.678305 6.101957 1.445511 0.000000 2.546171 3.747678 3.499847 4.793254 3.499422 5.797829 5.219285 4.787762 2.839150 5.794929 6.798002 5.208357 6.795190 3.351681 4.434878 3.528497 5.408545 4.797510 4.691574 3.182151 5.515248 6.329096 5.209446 6.492226 1.220596 2.157123 0.000000 2.586576 3.071407 3.638502 4.962120 3.629817 5.985493 5.384993 4.942264 2.915514 5.976550 6.995335 5.346545 6.983110 4.118731 4.921757 4.871672 6.175595 4.822070 6.132984 4.729042 6.695451 6.927595 6.860404 7.742916 1.216843 2.185939 2.092895 0.000000 3.794918 4.078571 5.590939 6.564182 6.224302 7.889968 6.444696 7.613259 5.799928 8.347767 8.700184 8.246468 9.432174 3.828712 3.791477 4.577840 4.511534 3.698429 5.186042 5.045175 5.157063 4.934279 6.001252 5.957642 2.895721 1.460012 3.392285 3.527105 0.000000 4.442904 4.529533 6.225595 7.257107 6.766137 8.568401 7.176575 8.160840 6.249835 8.965495 9.406233 8.733688 10.045542 4.764824 4.689590 5.605972 5.472338 4.404760 6.271531 6.022819 6.212454 5.795813 7.094779 7.002584 3.346843 2.026619 3.974936 3.621089 1.098369 0.000000 3.728541 3.780402 5.546739 6.324094 6.398603 7.697754 6.027351 7.762396 6.153170 8.329773 8.406275 8.509196 9.420134 3.436093 3.033786 4.332405 3.680463 2.823966 4.803650 5.007682 4.523914 3.966130 5.721111 5.299681 3.384609 2.020173 3.994617 4.091113 1.099939 1.830239 0.000000 4.574071 5.161543 6.241540 7.228921 6.769838 8.502219 7.151795 8.118992 6.289888 8.894664 9.320763 8.687790 9.953552 4.305183 4.383361 4.649823 4.792525 4.583726 5.033563 5.034359 5.099621 5.266234 5.652388 5.758226 3.539153 2.345453 3.554585 4.328157 1.407851 2.100376 2.097661 0.000000 5.257736 5.980319 6.783202 7.928068 7.034714 9.111322 8.025586 8.349467 6.361156 9.297299 10.018484 8.752727 10.320183 5.310536 5.635220 5.519067 6.126632 5.849199 6.016331 5.651586 6.303007 6.674038 6.491625 6.961245 3.793737 2.928977 3.565596 4.364787 2.399582 2.624170 3.368336 1.443937 0.000000 6.125845 6.934825 7.574984 8.682655 7.797613 9.831826 8.772833 9.063367 7.131150 10.001850 10.720408 9.433670 10.998875 5.977299 6.289579 5.976861 6.585811 6.615783 6.284405 6.080373 6.580865 7.114187 6.608558 7.105966 4.734352 3.936740 4.314848 5.371353 3.334240 3.615538 4.177165 2.093987 1.101193 0.000000 5.786003 6.325839 7.372056 8.555842 7.595588 9.757982 8.653946 8.932166 6.862996 9.924803 10.683585 9.304527 10.955725 6.033086 6.260454 6.414443 6.832504 6.301185 6.970088 6.575245 7.165603 7.285887 7.514091 7.836584 4.218334 3.285906 4.205801 4.525861 2.622153 2.366979 3.635398 2.092631 1.100552 1.780873 0.000000 4.795827 5.673986 6.145042 7.372539 6.220247 8.469846 7.609118 7.492321 5.466800 8.521784 9.428829 7.813240 9.513627 5.091563 5.678618 5.226155 6.317261 5.950778 5.910497 5.160628 6.420903 7.005228 6.339527 7.171857 3.167055 2.721941 2.730716 3.691183 2.781124 3.056559 3.795649 2.132663 1.109952 1.792383 1.787505 0.000000 4.421905 5.219952 5.904040 6.744932 6.508003 7.969920 6.622390 7.773249 6.177301 8.425134 8.719732 8.394946 9.453074 3.678524 3.840834 3.658303 3.980386 4.367225 3.800997 4.081977 3.958758 4.588061 4.306771 4.554343 3.791375 2.894192 3.534452 4.842564 2.403005 3.372529 2.644290 1.443661 2.416165 2.639358 3.358821 2.779673 0.000000 4.353337 4.971004 5.859036 6.511352 6.673226 7.782686 6.215989 7.921063 6.506296 8.410941 8.430890 8.655375 9.446335 3.265601 3.085741 3.360380 3.007168 3.636435 3.284764 4.051702 3.108111 3.522269 3.938638 3.674951 4.160315 3.186701 4.109663 5.247360 2.605741 3.638913 2.363850 2.094881 3.363055 3.638514 4.174259 3.782447 1.100786 0.000000 5.450885 6.305621 6.831786 7.648560 7.363651 8.818784 7.536453 8.575488 7.005811 9.235210 9.550542 9.144765 10.229425 4.614068 4.759920 4.355512 4.663206 5.353160 4.246451 4.703134 4.405558 5.204053 4.521073 4.786024 4.759001 3.925284 4.327698 5.788206 3.333826 4.180937 3.610046 2.095479 2.665817 2.410783 3.636855 3.141601 1.101438 1.782939 0.000000 3.787639 4.817853 5.074009 5.963079 5.572822 7.113151 5.968360 6.792023 5.246388 7.475356 7.904058 7.381106 8.480286 3.154236 3.710031 2.925794 4.024654 4.368111 3.312472 3.132339 3.845475 4.840441 3.754680 4.573093 3.190292 2.711834 2.694446 4.325055 2.810346 3.805098 3.132789 2.132866 2.754372 3.060598 3.776322 2.659524 1.109912 1.783203 1.791258 0.000000 C15H22BNP(2) C1 1 C1 1 C1 1 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 0 0 0 0 0 0 0 0 0 0 0 235.95196099999998 AuxInfo=1/0/N:10,21,6,8,17,19,4,5,15,16,3,14,25,1;29,33,37,32/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12);(2,3)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.4,14.4;1.3/rA:40nP4HC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHB4HHHC3HHNCHHHCHHH/rB:s1;s1;s3;s3;s4;s4;s5;s5;s6s8;s6;s8;s10;s1;s14;s14;s15;s15;s16;s16;s17s19;s17;s19;s21;s1;s25;s25;s25;;s29;s29;s29;s32;s33;s33;s33;s32;s37;s37;s37;/rC:.5527,-.6494,-.8454;.657,-.4839,-2.2467;2.3026,-.5399,-.3043;3.0868,.5913,-.5646;2.8527,-1.6216,.3874;4.4116,.6336,-.1407;2.657,1.4469,-1.0933;4.1811,-1.5761,.813;2.2312,-2.4984,.5916;4.959,-.4512,.5484;5.0212,1.5164,-.3451;4.6074,-2.4232,1.3544;5.9985,-.4154,.8821;-.168,.9468,-.3415;-.8875,1.7294,-1.2498;-.0869,1.344,.998;-1.5199,2.8967,-.8237;-.9621,1.4262,-2.2974;-.7219,2.5085,1.4222;.4735,.7377,1.7147;-1.4401,3.2852,.5127;-2.0793,3.5028,-1.5392;-.6574,2.8106,2.4695;-1.9382,4.1978,.847;-.5145,-2.1193,-.3411;-1.7971,-1.6673,-.8309;-.5718,-2.149,.8778;-.1755,-3.1299,-.928;-3.1781,-1.2889,-1.1159;-3.5462,-2.1,-1.7586;-3.0736,-.3349,-1.6534;-3.8951,-1.1645,.0893;-4.1265,-2.4103,.7817;-4.8209,-2.2509,1.6214;-4.5838,-3.1405,.097;-3.1919,-2.8557,1.1818;-3.4489,-.0974,.9533;-3.3509,.8374,.3804;-4.1818,.0696,1.7584;-2.4641,-.3088,1.4194; 0.5539552 0.2314396 0.1857091 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 976 974 975 975 976 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1005.36638001467 -1005.54545436595 -0.179074351283 -1005.73101680342 -0.185562437462 -1005.73124685831 -0.000230054895 -1005.73130161150 -0.000054753193 -1005.73131579646 -0.000014184956 -1005.73131667098 -0.000000874521 -1005.73131682909 -0.000000158109 -1005.73131687078 -0.000000041687 -1005.73131688292 -0.000000012146 -1005.73131688684 -0.000000003915 -1005.73131688754 -0.000000000698 -1005.73131688768 -0.000000000140 -1005.73131688772 -0.000000000047 -1005.73131688774 -0.000000000021 -1005.73131689 15 0.7587 1.001060154042e+03 -5.116240732162e+03 1.726917613398e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570882444 LenY= 1569901354 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.7587 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 P H C C C C H C H C H H H C C C C H C H C H H H B H H H C H H N C H H H C H H H 31 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 11 1 1 1 13 1 1 14 13 1 1 1 13 1 1 1 -0.01669 0.00022 0.04265 0.00247 0.00458 0.00283 0.00025 -0.00009 -0.00021 0.00068 0.00018 0.00009 0.00003 0.00450 -0.00057 0.00125 0.00008 -0.00001 0.00046 0.00014 -0.00007 -0.00003 0.00002 0.00000 0.11988 -0.02926 -0.00552 -0.00530 0.18885 -0.00324 -0.00308 0.02336 -0.00171 0.00045 0.00070 0.00345 -0.00030 0.00059 0.00043 0.00357 -30.22043 0.98194 47.94461 2.77169 5.14494 3.18038 1.13509 -0.10191 -0.93860 0.76996 0.81463 0.38880 0.14152 5.06304 -0.63879 1.40475 0.08657 -0.04641 0.51357 0.62089 -0.07450 -0.14640 0.06966 0.01156 171.95447 -130.80445 -24.66766 -23.68571 212.30275 -14.50350 -13.77629 7.54817 -1.92126 2.01204 3.12502 15.42567 -0.34012 2.64306 1.91598 15.94788 -10.78340 0.35038 17.10783 0.98901 1.83584 1.13484 0.40503 -0.03637 -0.33492 0.27474 0.29068 0.13873 0.05050 1.80662 -0.22793 0.50125 0.03089 -0.01656 0.18326 0.22155 -0.02658 -0.05224 0.02486 0.00412 61.35763 -46.67428 -8.80204 -8.45165 75.75490 -5.17521 -4.91572 2.69338 -0.68555 0.71795 1.11509 5.50426 -0.12136 0.94311 0.68367 5.69060 -10.08045 0.32754 15.99260 0.92454 1.71617 1.06086 0.37863 -0.03399 -0.31308 0.25683 0.27173 0.12969 0.04721 1.68885 -0.21308 0.46857 0.02888 -0.01548 0.17131 0.20711 -0.02485 -0.04883 0.02324 0.00386 57.35784 -43.63167 -8.22825 -7.90070 70.81658 -4.83785 -4.59528 2.51780 -0.64086 0.67114 1.04239 5.14545 -0.11345 0.88163 0.63910 5.31964 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 -0.031455 0.000711 0.040982 0.002029 0.004673 0.002332 0.000240 0.001280 0.005337 0.002272 0.000609 0.000979 0.000578 0.001465 -0.001001 -0.000481 -0.000099 -0.000937 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4.24435 4.24776 4.26406 4.27004 4.27248 4.27823 4.28633 4.28891 4.29206 4.30373 4.30621 4.31011 4.31902 4.32135 4.32785 4.33255 4.33903 4.34202 4.34445 4.34611 4.35348 4.35378 4.36220 4.36836 4.37783 4.38043 4.38585 4.39606 4.40080 4.40874 4.41605 4.41966 4.42753 4.43597 4.43996 4.44969 4.46127 4.47101 4.47252 4.48161 4.49252 4.50140 4.51022 4.52624 4.53981 4.56593 4.57907 4.59147 4.62125 4.62978 4.68254 4.68858 4.69222 4.69601 4.69858 4.70592 4.70987 4.71303 4.72589 4.73104 4.74040 4.75889 4.76384 4.77631 4.77845 4.78468 4.79290 4.79730 4.80086 4.80566 4.81670 4.82028 4.83638 4.84198 4.84402 4.85403 4.85903 4.87133 4.88738 4.90491 4.91210 4.91692 4.92098 4.94668 4.95745 4.97465 5.01233 5.02369 5.03120 5.03450 5.03945 5.04043 5.04713 5.06632 5.06913 5.09386 5.10100 5.11246 5.13995 5.14420 5.15817 5.16524 5.18092 5.19561 5.20493 5.24741 5.25125 5.25484 5.26845 5.27038 5.27672 5.28069 5.32261 5.32600 5.33421 5.33814 5.36290 5.38401 5.39024 5.39239 5.40531 5.41391 5.43382 5.44231 5.44573 5.46515 5.48038 5.48520 5.49055 5.49897 5.51066 5.52068 5.54598 5.55551 5.60322 5.64913 5.66511 5.67528 5.68970 5.70187 5.71860 5.72592 5.74116 5.74276 5.74672 5.76283 5.78844 5.79369 5.79976 5.80424 5.82156 5.84987 5.92964 5.96118 5.97990 6.01472 6.02542 6.08563 6.09668 6.10109 6.10772 6.19024 6.20515 6.22577 6.23582 6.32502 6.58842 6.65119 6.69399 6.75730 8.07407 8.10006 8.20229 15.59214 16.56418 22.67415 22.83351 23.13092 23.13733 23.24095 23.25459 23.26934 23.28092 23.31459 23.35336 23.49497 23.73603 23.74842 24.03926 24.06075 32.98848 2-A. 2.4013 3.6986 0.3477 4.4235 -112.8224 -118.2756 -113.8322 -4.8870 0.6231 -2.7230 2.1543 -3.2988 1.1445 -4.8870 0.6231 -2.7230 86.4492 45.3356 -0.4273 -14.1140 3.9651 27.9134 -12.1388 14.1219 10.9132 -7.8201 -5415.3026 -2217.1112 -676.9468 27.8877 41.9340 -74.3007 -11.9753 -4.9925 3.6072 -1196.5400 -1057.1325 -467.1482 -67.5433 17.0361 -15.3441 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO02 BPR 2024-09-12T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1005.7313169 S2=0.75869 S2-1=0. S2A=0.750041 RMSD=7.801e-09 Dipole=0.9427549,1.4561443,0.1399898 Quadrupole=1.6105185,-2.4549831,0.8444646,-3.6274393,0.4600819,-2.0322022 PG=C01 [X(C15H22B1N1P1)] 0 0.5573070036 -0.6487827946 -0.8450102201 0 0.6623041238 -0.4807424484 -2.2459421163 0 2.3067042946 -0.537962651 -0.3024344794 0 3.0895666148 0.5947288399 -0.5602515636 0 2.8577216867 -1.6202040852 0.3877469201 0 4.4140552232 0.6379857924 -0.1353358007 0 2.6590422788 1.4506669779 -1.0877123438 0 4.185756144 -1.5736353931 0.8143474942 0 2.2371922501 -2.4981231672 0.5899367411 0 4.9623961325 -0.4473041968 0.5522457319 0 5.0226167667 1.5219869417 -0.3378128024 0 4.6128259013 -2.4211602019 1.3545117081 0 6.0016119168 -0.4107526198 0.8866572049 0 -0.165829194 0.9455752334 -0.338776541 0 -0.8856828862 1.7288279919 -1.2461545026 0 -0.0861387487 1.3404752579 1.0015119385 0 -1.5199271691 2.8944916454 -0.8184725807 0 -0.9592195015 1.4273545416 -2.294360101 0 -0.7229593765 2.5034289915 1.4272296946 0 0.4744907093 0.7337092641 1.7175127749 0 -1.4416295188 3.2808215016 0.5186088394 0 -2.0796551522 3.5011903396 -1.5333137448 0 -0.659606349 2.8037960066 2.475140148 0 -1.9411439978 4.1920999588 0.854230864 0 -0.508285663 -2.1209914501 -0.3439649601 0 -1.7911959474 -1.6697746229 -0.8339113026 0 -0.5664514007 -2.1528814843 0.8748274092 0 -0.1676417083 -3.130150854 -0.9324091683 0 -3.1725220606 -1.2926848961 -1.1191778224 0 -3.5391009882 -2.103134355 -1.7635421588 0 -3.068876205 -0.3376671593 -1.6549610565 0 -3.8904669726 -1.1713654944 0.0857624669 0 -4.1207501611 -2.4186566175 0.7758274359 0 -4.8158897509 -2.2616828588 1.6153315055 0 -4.5765831246 -3.1483162688 0.0895129562 0 -3.1858279821 -2.863601222 1.1757504573 0 -3.4462977385 -0.1052258312 0.9519135652 0 -3.349108241 0.8307454377 0.3807378704 0 -4.1798845606 0.0593827862 1.7568485385 0 -2.4614636478 -0.316144836 1.4183030004