Gaussian 16 11-Jun-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 17 17 26 26 214 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(C7H10)] C1[X(C7H10)] UM062X 6-311+G(d,p) FTS #p m062x 6-311+g(d,p) opt(ts,calcfc,noeigentest) freq guess=read geom=allcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;11;12;13;5;6;7;8;9;10;14;15;16;17/rA:17nC0C0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.3336,-1.0881,-.4726;-.3659,1.1057,-.4042;-1.7006,.7459,.2049;-1.6775,-.8063,.1572;-.2072,-1.7461,-1.3255;-.2591,1.8198,-1.2135;-1.8064,1.1348,1.2277;-2.5358,1.1453,-.3765;-1.7697,-1.26,1.1542;-2.5014,-1.1941,-.4476;.6024,.0144,-.1688;2.0544,.0461,-.4994;1.6258,-.0053,.9457;2.4685,.9779,-.8717;2.4954,-.848,-.9288;1.7643,-.9396,1.4811;1.7373,.8973,1.5385; /gpfs0/gaus/projects/G16C/g16/g16 Output=/local/gaus/aviviyuv/spiro_singlet_scp_ts/spiro_singlet_scp_ts.log chk=spiro_singlet_scp_ts nproc=24 mem=50gb #p m062x 6-311+g(d,p) opt(ts,calcfc,noeigentest) freq guess=read geom= 1/5=1,10=4,11=1,18=20,26=3,29=7,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,71=2,74=-55,116=-2,140=1/1,2,3 4/5=1/1 5/5=2,38=6/2 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=4,6=6,7=111,11=2,14=-2,25=1,30=1,71=1,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 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 12 12 12 12 1 1 1 1 1 1 12 12 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 0 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "spiro_singlet_scp_ts.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 2 3 3 3 4 4 11 11 12 12 12 13 13 4 5 11 3 6 11 4 7 8 9 10 12 13 13 14 15 16 17 1.5106 1.0846 1.4778 1.5106 1.0846 1.4777 1.553 1.0993 1.0932 1.0993 1.0932 1.4895 1.5132 1.5082 1.0855 1.0855 1.0857 1.0857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 5 3 3 6 2 2 2 4 4 7 1 1 1 3 3 9 1 1 1 2 2 11 11 13 13 14 11 11 12 12 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 5 11 11 6 11 11 4 7 8 7 8 8 3 9 10 9 10 10 2 12 13 12 13 14 15 14 15 15 16 17 16 17 17 123.0031 109.7917 122.7116 123.0052 109.8059 122.718 102.268 112.0786 111.9327 112.5576 111.1127 106.981 102.2688 112.0685 111.943 112.5439 111.1221 106.9846 95.9219 125.9936 124.751 125.9927 124.7561 117.7938 117.7956 117.7986 117.8021 114.6021 117.4357 117.4395 117.7511 117.7542 115.6595 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 5 5 5 11 11 11 4 4 4 5 5 5 6 6 6 11 11 11 3 3 3 6 6 6 2 2 2 7 7 7 8 8 8 1 1 2 2 1 1 2 2 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 12 12 12 12 4 4 4 4 4 4 11 11 11 11 11 11 3 3 3 3 3 3 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 12 12 12 12 13 13 13 13 13 13 13 13 3 9 10 3 9 10 2 12 13 2 12 13 4 7 8 4 7 8 1 12 13 1 12 13 1 9 10 1 9 10 1 9 10 14 15 14 15 16 17 16 17 16 17 16 17 -129.0694 110.1646 -10.0444 27.6477 -93.1183 146.6726 -42.5751 173.7569 97.7359 114.2228 -29.4452 -105.4662 129.1923 -110.0209 10.1836 -27.5826 93.2043 -146.5913 42.5513 -173.7803 -97.7568 -114.3031 29.3654 105.3889 -0.038 120.3982 -119.6399 -120.4927 -0.0565 119.9054 119.547 -120.0167 -0.0548 138.6716 -5.4095 5.4198 -138.6612 7.8284 -137.1859 137.1905 -7.8238 -145.0899 0.9865 -0.9904 145.086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 221 A 214 A 332 221 292.1661425388 17 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 NBasis= 214 RedAO= T EigKep= 1.04D-05 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Berny optimization. saddle point Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01855 0.00025 0.00175 0.00369 0.00941 0.01334 0.01598 0.02604 0.02983 0.03077 0.03341 0.03949 0.04323 0.04720 0.05729 0.06011 0.06584 0.06691 0.06983 0.07674 0.08178 0.09031 0.09145 0.10115 0.13698 0.14769 0.18094 0.20701 0.23948 0.24073 0.24682 0.28033 0.28084 0.28768 0.31784 0.32326 0.33379 0.33932 0.34368 0.35387 0.35579 0.35734 0.35907 0.36033 0.36078 3.759303632e-11 0.00000000e+00 Linear search 1 2 0.00001677 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 2.85014 2.04556 2.78886 2.85014 2.04556 2.78886 2.93392 2.07387 2.06113 2.07387 2.06113 2.81076 2.86326 2.85692 2.04634 2.04634 2.04719 2.04719 2.16522 1.91434 2.15348 2.16522 1.91434 2.15348 1.78304 1.95170 1.95490 1.96494 1.93953 1.87119 1.78304 1.95170 1.95490 1.96493 1.93954 1.87119 1.66998 2.20223 2.17603 2.20223 2.17604 2.05337 2.05337 2.05276 2.05276 2.00690 2.04753 2.04753 2.05308 2.05308 2.02504 -2.32551 1.85233 -0.24860 0.48976 -1.61558 2.56668 -0.75478 3.01736 1.68569 2.06313 -0.44791 -1.77958 2.32557 -1.85227 0.24865 -0.48973 1.61562 -2.56664 0.75477 -3.01737 -1.68570 -2.06316 0.44788 1.77955 -0.00002 2.09610 -2.08775 -2.09614 -0.00003 2.09931 2.08771 -2.09936 -0.00002 2.42382 -0.09593 0.09594 -2.42382 0.14534 -2.39137 2.39137 -0.14533 -2.53663 0.01887 -0.01887 2.53663 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00008 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00006 0.00007 0.00006 0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00004 0.00003 0.00002 0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00008 -0.00008 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00006 0.00007 0.00006 0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00004 0.00003 0.00002 0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 2.85015 2.04556 2.78885 2.85015 2.04556 2.78885 2.93392 2.07387 2.06113 2.07387 2.06113 2.81076 2.86326 2.85692 2.04635 2.04635 2.04719 2.04719 2.16522 1.91435 2.15349 2.16522 1.91434 2.15349 1.78303 1.95170 1.95490 1.96494 1.93954 1.87119 1.78303 1.95170 1.95490 1.96494 1.93954 1.87119 1.66996 2.20224 2.17605 2.20224 2.17604 2.05337 2.05337 2.05276 2.05276 2.00690 2.04753 2.04753 2.05308 2.05308 2.02504 -2.32559 1.85225 -0.24868 0.48976 -1.61558 2.56667 -0.75480 3.01735 1.68568 2.06319 -0.44785 -1.77952 2.32558 -1.85227 0.24866 -0.48977 1.61557 -2.56668 0.75480 -3.01735 -1.68567 -2.06318 0.44785 1.77953 0.00001 2.09613 -2.08772 -2.09611 0.00001 2.09934 2.08774 -2.09933 0.00001 2.42381 -0.09594 0.09594 -2.42381 0.14534 -2.39137 2.39137 -0.14534 -2.53663 0.01887 -0.01887 2.53663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000067 0.000017 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.763918e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 2 3 3 3 4 4 11 11 12 12 12 13 13 4 5 11 3 6 11 4 7 8 9 10 12 13 13 14 15 16 17 1.5082 1.0825 1.4758 1.5082 1.0825 1.4758 1.5526 1.0974 1.0907 1.0974 1.0907 1.4874 1.5152 1.5118 1.0829 1.0829 1.0833 1.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 6 2 2 2 4 4 7 1 1 1 3 3 9 1 1 1 2 2 11 11 13 13 14 11 11 12 12 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 5 11 11 6 11 11 4 7 8 7 8 8 3 9 10 9 10 10 2 12 13 12 13 14 15 14 15 15 16 17 16 17 17 124.0577 109.6836 123.3854 124.0577 109.6838 123.3854 102.1607 111.8242 112.0073 112.5826 111.127 107.2113 102.1606 111.824 112.0076 112.5824 111.1272 107.2114 95.6828 126.1788 124.6776 126.1787 124.6777 117.6496 117.6496 117.6144 117.6144 114.9871 117.3149 117.3149 117.6327 117.6327 116.0264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 5 5 5 11 11 11 4 4 4 5 5 5 6 6 6 11 11 11 3 3 3 6 6 6 2 2 2 7 7 7 8 8 8 1 1 2 2 1 1 2 2 14 14 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 12 12 12 4 4 4 4 4 4 11 11 11 11 11 11 3 3 3 3 3 3 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 12 12 12 12 13 13 13 13 13 13 13 3 9 10 3 9 10 2 12 13 2 12 13 4 7 8 4 7 8 1 12 13 1 12 13 1 9 10 1 9 10 1 9 10 14 15 14 15 16 17 16 17 16 17 16 -133.2421 106.1309 -14.2436 28.0612 -92.5657 147.0598 -43.2458 172.8819 96.583 118.2088 -25.6636 -101.9624 133.2451 -106.1275 14.2469 -28.0594 92.568 -147.0576 43.2451 -172.8826 -96.5837 -118.2106 25.6617 101.9606 -0.001 120.0976 -119.6194 -120.1001 -0.0015 120.2815 119.617 -120.2844 -0.0014 138.8748 -5.4966 5.4967 -138.8746 8.3271 -137.0154 137.0155 -8.327 -145.3383 1.0812 -1.0813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 2.195029 0.000000 2.385581 1.510621 0.000000 1.510629 2.385562 1.553039 0.000000 1.084621 3.001060 3.283631 2.289822 0.000000 3.001679 1.084631 2.289846 3.284334 3.567974 0.000000 3.162401 2.176870 1.099281 2.220400 4.168350 2.970333 0.000000 3.137929 2.170403 1.093177 2.197734 3.831831 2.517709 1.762211 0.000000 2.176747 3.161585 2.220226 1.099277 2.970923 4.168115 2.396189 2.952171 0.000000 2.170524 3.138659 2.197840 1.093162 2.517691 3.833803 2.951816 2.340733 1.762235 0.000000 1.477782 1.477736 2.445085 2.444916 2.256683 2.256715 3.001223 3.342128 3.000214 3.342408 0.000000 2.643821 2.643770 3.884059 3.883910 3.001543 3.001339 4.367310 4.721536 4.366246 4.721895 1.489526 0.000000 2.650121 2.650142 3.489713 3.489283 3.398273 3.397932 3.627551 4.515597 3.625917 4.515348 1.513249 1.508150 0.000000 3.504246 2.875578 4.312191 4.629431 3.845201 2.874970 4.765183 5.031533 5.203406 5.440398 2.214724 1.085536 2.231575 0.000000 2.875650 3.504171 4.629544 4.312136 2.875427 3.845173 5.204546 5.439784 4.764461 5.031880 2.214743 1.085534 2.231614 1.827001 0.000000 2.870607 3.503592 4.058974 3.690104 3.523397 4.355372 4.137275 5.127197 3.563581 4.688436 2.232164 2.231149 1.085676 3.115841 2.520045 0.000000 3.503602 2.870739 3.690664 4.058511 4.355610 3.522859 3.565229 4.689145 4.135363 5.126969 2.232205 2.231182 1.085674 2.520036 3.115883 1.837982 0.000000 C7H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;11;12;13;5;6;7;8;9;10;14;15;16;17/rA:17nC0C0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.3608,-1.0974,-.4167;-.3608,1.0976,-.416;-1.7016,.7764,.2014;-1.7013,-.7766,.2015;-.2428,-1.7832,-1.2487;-.2423,1.7848,-1.2467;-1.8032,1.1982,1.2114;-2.5299,1.17,-.3937;-1.8017,-1.198,1.2118;-2.53,-1.1708,-.3927;.5909,.0001,-.1452;2.0437,.0002,-.4738;1.6123,-.0004,.9713;2.4721,.9139,-.8739;2.4721,-.9131,-.8746;1.7362,-.9196,1.5356;1.7362,.9184,1.5363; 5.5576091 2.2149258 1.9826296 -10.55244 -10.55026 -10.54503 -10.53833 -10.53740 -10.53622 -10.53185 -0.97994 -0.90667 -0.78008 -0.76086 -0.68355 -0.64020 -0.60274 -0.56346 -0.54186 -0.51503 -0.49336 -0.45407 -0.42514 -0.42373 -0.40563 -0.38264 -0.36434 -0.34848 -0.23563 -0.01514 0.01613 0.02672 0.03038 0.04295 0.04840 0.05302 0.05770 0.06353 0.07652 0.08646 0.08726 0.08941 0.09941 0.10779 0.11872 0.12425 0.13595 0.14343 0.15250 0.15708 0.15958 0.17054 0.18301 0.18512 0.19091 0.19517 0.20321 0.21527 0.22453 0.23090 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24.02930 24.06470 1-A. -0.4754 0.0008 -0.2654 0.5445 -43.6299 -43.8774 -44.1313 0.0008 -0.3646 0.0003 0.2496 0.0022 -0.2518 0.0008 -0.3646 0.0003 -6.7772 0.0123 2.7704 1.3715 -0.0003 -3.2164 0.2925 -0.0044 -2.9765 -0.0009 -647.5644 -244.5500 -162.4141 0.0078 -4.0494 0.0035 -0.0142 -0.7879 0.0140 -138.3980 -130.4237 -57.3328 0.0046 0.7160 -0.0006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;11;12;13;5;6;7;8;9;10;14;15;16;17/rA:17nC0C0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.3383,-1.0841,-.4873;-.3705,1.1026,-.4192;-1.6976,.7458,.2023;-1.6747,-.8058,.154;-.1893,-1.7854,-1.2982;-.243,1.857,-1.1849;-1.7869,1.1344,1.2247;-2.5368,1.1446,-.369;-1.7516,-1.2596,1.1503;-2.5024,-1.1929,-.4416;.5982,.0148,-.1816;2.05,.0462,-.5033;1.6132,-.0052,.9431;2.4635,.9775,-.8699;2.4904,-.8479,-.9267;1.7469,-.9392,1.4755;1.7199,.8974,1.5326; 0.000000 2.187990 0.000000 2.381544 1.508232 0.000000 1.508231 2.381546 1.552564 0.000000 1.082465 3.024244 3.306589 2.296759 0.000000 3.024257 1.082465 2.296760 3.306606 3.644607 0.000000 3.154528 2.170212 1.097444 2.218883 4.176464 2.951676 0.000000 3.132816 2.167319 1.090704 2.195634 3.867700 2.536769 1.761359 0.000000 2.170209 3.154510 2.218881 1.097443 2.951690 4.176458 2.395429 2.950409 0.000000 2.167321 3.132838 2.195636 1.090704 2.536767 3.867750 2.950398 2.338827 1.761360 0.000000 1.475800 1.475799 2.439715 2.439711 2.260049 2.260049 2.986593 3.337595 2.986568 3.337602 0.000000 2.642322 2.642321 3.877089 3.877085 3.000245 3.000240 4.346492 4.718422 4.346465 4.718431 1.487390 0.000000 2.649192 2.649193 3.474780 3.474769 3.382586 3.382578 3.597004 4.501789 3.596961 4.501781 1.515172 1.511817 0.000000 3.499488 2.872308 4.303229 4.620978 3.854135 2.863150 4.741080 5.028106 5.181961 5.436334 2.209039 1.082879 2.230669 0.000000 2.872309 3.499487 4.620981 4.303227 2.863160 3.854134 5.181990 5.436318 4.741059 5.028113 2.209039 1.082879 2.230669 1.826451 0.000000 2.867289 3.498885 4.040402 3.670370 3.486920 4.342371 4.104913 5.108265 3.528159 4.668642 2.230643 2.231232 1.083324 3.112560 2.516264 0.000000 3.498885 2.867292 3.670386 4.040390 4.342377 3.486907 3.528203 4.668662 4.104864 5.108259 2.230644 2.231233 1.083324 2.516265 3.112560 1.837687 0.000000 C7H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;11;12;13;5;6;7;8;9;10;14;15;16;17/rA:17nC0C0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.3626,-1.094,-.4264;-.3626,1.094,-.4263;-1.6964,.7763,.2019;-1.6964,-.7763,.2019;-.2219,-1.8223,-1.2147;-.2219,1.8223,-1.2147;-1.7827,1.1977,1.2115;-2.5282,1.1694,-.3841;-1.7826,-1.1977,1.2115;-2.5282,-1.1694,-.3841;.5892,0,-.1521;2.0422,0,-.4701;1.6009,0,.9759;2.4704,.9132,-.8642;2.4704,-.9132,-.8642;1.7194,-.9189,1.5374;1.7194,.9188,1.5374; 5.5475199 2.2260433 1.9916275 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= 221 221 221 221 221 MxSgAt= 17 MxSgA2= 17. 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 NBasis= 214 RedAO= T EigKep= 1.06D-05 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 221 221 221 221 221 MxSgAt= 17 MxSgA2= 17. 1 0.7654 Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111 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. 5214 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=554435846. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 48 vectors produced by pass 0 Test12= 1.81D-14 1.85D-09 XBig12= 1.55D-01 1.62D-01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.81D-14 1.85D-09 XBig12= 9.94D-03 3.68D-02. 48 vectors produced by pass 2 Test12= 1.81D-14 1.85D-09 XBig12= 3.23D-04 2.72D-03. 48 vectors produced by pass 3 Test12= 1.81D-14 1.85D-09 XBig12= 4.38D-06 2.65D-04. 48 vectors produced by pass 4 Test12= 1.81D-14 1.85D-09 XBig12= 5.29D-08 2.35D-05. 48 vectors produced by pass 5 Test12= 1.81D-14 1.85D-09 XBig12= 5.65D-10 2.14D-06. 48 vectors produced by pass 6 Test12= 1.81D-14 1.85D-09 XBig12= 3.54D-12 2.15D-07. 16 vectors produced by pass 7 Test12= 1.81D-14 1.85D-09 XBig12= 1.77D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 352 with 54 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 94.697 -0.005 99.472 0.085 0.002 89.182 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C H H H H H H C C C H H H H 13 13 13 13 1 1 1 1 1 1 13 13 13 1 1 1 1 0.11287 -0.11272 0.05217 -0.05204 -0.01266 0.01267 -0.01767 -0.00501 0.01766 0.00498 0.00002 -0.00001 -0.00007 0.00027 -0.00027 -0.00109 0.00109 63.44312 -63.36027 29.32533 -29.25380 -28.28514 28.30746 -39.48949 -11.19036 39.46149 11.12153 0.01081 -0.00425 -0.03798 0.60542 -0.60767 -2.43437 2.43716 22.63808 -22.60852 10.46401 -10.43848 -10.09284 10.10081 -14.09083 -3.99300 14.08084 3.96844 0.00386 -0.00152 -0.01355 0.21603 -0.21683 -0.86864 0.86964 21.16235 -21.13471 9.78188 -9.75802 -9.43491 9.44235 -13.17228 -3.73270 13.16294 3.70974 0.00361 -0.00142 -0.01267 0.20195 -0.20270 -0.81202 0.81295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -0.330711 0.330967 -0.013088 0.013076 -0.050280 0.050279 -0.006707 -0.012745 0.006688 0.012746 -0.000016 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-60.898 126.728 -23.49 -21.73 45.22 -21.959 -20.313 42.272 1 C 13 0.3106 0.6397 0.7031 0.7594 0.2779 -0.5883 -0.5717 0.7166 -0.3995 -0.9444 0.4538 0.4906 -126.73 60.896 65.833 -45.22 21.729 23.491 -42.272 20.313 21.96 2 C 13 0.7989 0.2635 0.5407 -0.4982 -0.2136 0.8403 -0.3369 0.9407 0.0394 -0.0213 -0.0142 0.0355 -2.858 -1.904 4.762 -1.02 -0.68 1.699 -0.953 -0.635 1.588 3 C 13 0.3372 0.9406 -0.0394 -0.4946 0.2126 0.8427 0.801 -0.2647 0.5369 -0.0354 0.0142 0.0213 -4.751 1.899 2.852 -1.695 0.678 1.018 -1.585 0.633 0.951 4 C 13 0.9273 0.353 -0.125 -0.3605 0.7516 -0.5524 -0.101 0.5573 0.8242 -0.0588 -0.0024 0.0613 -31.394 -1.292 32.686 -11.202 -0.461 11.663 -10.472 -0.431 10.903 5 H 1 -0.1016 -0.5589 0.823 0.3602 0.7505 0.5541 0.9273 -0.3527 -0.125 -0.0612 0.0024 0.0588 -32.678 1.283 31.395 -11.66 0.458 11.202 -10.9 0.428 10.472 6 H 1 0.7546 0.2253 -0.6163 0.6375 -0.0293 0.7699 -0.1554 0.9739 0.1657 -0.0159 0.0051 0.0108 -8.479 2.733 5.747 -3.026 0.975 2.051 -2.828 0.912 1.917 7 H 1 0.9684 0.2329 -0.0892 0.0221 0.276 0.9609 -0.2485 0.9325 -0.2621 -0.0143 0.0039 0.0103 -7.616 2.096 5.52 -2.718 0.748 1.97 -2.54 0.699 1.841 8 H 1 0.1556 0.9739 -0.1654 0.6384 0.0286 0.7692 0.7539 -0.2252 -0.6172 -0.0108 -0.0051 0.0159 -5.751 -2.733 8.484 -2.052 -0.975 3.027 -1.918 -0.912 2.83 9 H 1 0.2482 0.9325 0.2625 0.0226 -0.2765 0.9608 0.9684 -0.2325 -0.0897 -0.0103 -0.0039 0.0143 -5.518 -2.097 7.615 -1.969 -0.748 2.717 -1.841 -0.699 2.54 10 H 1 -0.6292 0.7068 0.3233 0.457 0.0 0.8895 0.6287 0.7074 -0.323 -0.0297 0.0 0.0297 -3.984 -0.002 3.986 -1.422 -0.001 1.422 -1.329 -0.001 1.33 11 C 13 0.7074 -0.7058 -0.0372 0.0534 9.0E-4 0.9986 0.7048 0.7084 -0.0383 -0.0087 0.0 0.0087 -1.173 0.002 1.171 -0.419 0.001 0.418 -0.391 0.001 0.391 12 C 13 -0.6793 0.7063 -0.1991 -0.2817 -5.0E-4 0.9595 0.6776 0.7079 0.1993 -0.0433 1.0E-4 0.0432 -5.81 0.009 5.801 -2.073 0.003 2.07 -1.938 0.003 1.935 13 C 13 0.8902 -0.398 -0.2216 0.2496 0.0191 0.9682 0.3811 0.9172 -0.1164 -0.0079 0.0019 0.0061 -4.224 0.996 3.228 -1.507 0.355 1.152 -1.409 0.332 1.077 14 H 1 -0.3812 0.917 0.1178 0.25 -0.0204 0.968 0.8901 0.3985 -0.2214 -0.0061 -0.0019 0.0079 -3.231 -0.995 4.226 -1.153 -0.355 1.508 -1.078 -0.332 1.41 15 H 1 -0.008 0.9064 -0.4223 0.7226 -0.2867 -0.629 0.6912 0.3102 0.6527 -0.0063 -0.0037 0.0099 -3.344 -1.961 5.305 -1.193 -0.7 1.893 -1.116 -0.654 1.77 16 H 1 -1.87054118e-01 3.33001089e-04 -1.04428060e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 6 6 6 6 1 1 1 1 1 1 6 6 6 1 1 1 1 -0.000352715 0.000036420 -0.001263156 -0.000343507 0.000057026 -0.001270144 -0.001337640 0.000505458 0.000766772 -0.001323651 -0.000597182 0.000748758 0.000342673 0.000395658 0.001089320 0.000353740 -0.000460342 0.001066553 0.000624593 -0.000389972 -0.001265501 0.001407814 -0.000625924 0.000642859 0.000609085 0.000479288 -0.001240569 0.001388790 0.000625759 0.000678017 -0.000098108 0.000009563 -0.000518306 0.001426846 0.000112707 -0.002746893 0.000158770 -0.000118163 0.003689111 -0.001059842 -0.001232797 0.000834000 -0.001094670 0.001145521 0.000911642 -0.000368320 0.001141772 -0.001025060 -0.000333858 -0.001084793 -0.001097400 0.003689111 0.001054656 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) 0.7662 0.7607 open 1 1 1 -272.547942275225 -272.547942777654 -0.000000502428 -272.547942834275 -0.000000056622 -272.547942841094 -0.000000006819 -272.547942842876 -0.000000001781 -272.547942843023 -0.000000000148 -272.547942843073 -0.000000000050 -272.547942843089 -0.000000000016 -272.547942843097 -0.000000000008 -272.547942843100 -0.000000000003 -272.547942843 10 0.7604 2.713549389352e+02 -1.216366384242e+03 3.799364090998e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710780708 LenY= 6710731426 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 0.7604 (Enter /gpfs0/gaus/projects/G16C/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C H H H H H H C C C H H H H 13 13 13 13 1 1 1 1 1 1 13 13 13 1 1 1 1 0.10718 -0.10718 0.05174 -0.05174 -0.01325 0.01325 -0.01823 -0.00540 0.01823 0.00539 0.00000 0.00000 0.00000 0.00025 -0.00025 -0.00117 0.00117 60.24772 -60.24621 29.08345 -29.08167 -29.60475 29.60509 -40.74476 -12.05874 40.74428 12.05698 0.00017 -0.00012 -0.00082 0.56895 -0.56900 -2.61919 2.61926 21.49788 -21.49734 10.37770 -10.37706 -10.56371 10.56383 -14.53874 -4.30286 14.53857 4.30223 0.00006 -0.00004 -0.00029 0.20301 -0.20303 -0.93459 0.93462 20.09647 -20.09597 9.70119 -9.70060 -9.87508 9.87520 -13.59099 -4.02236 13.59083 4.02177 0.00006 -0.00004 -0.00027 0.18978 -0.18980 -0.87367 0.87369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -0.333173 0.333181 -0.011417 0.011417 -0.050117 0.050117 -0.006409 -0.012781 0.006409 0.012781 0.000000 -0.000001 -0.000003 -0.005254 0.005254 0.002691 -0.002691 0.054211 -0.054163 0.027850 -0.027848 0.014625 -0.014628 0.009339 0.008654 -0.009339 -0.008654 0.000001 0.000001 0.000001 0.003815 -0.003815 -0.004431 0.004431 0.278962 -0.279017 -0.016432 0.016431 0.035492 -0.035488 -0.002930 0.004126 0.002930 -0.004126 0.000000 0.000000 0.000001 0.001439 -0.001439 0.001740 -0.001740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -0.278738 -0.278718 -0.016052 -0.016051 -0.023789 -0.023789 -0.004385 -0.005453 -0.004385 -0.005452 0.024608 0.008697 0.042108 0.004826 0.004827 0.002685 0.002685 0.304284 -0.304286 -0.003619 0.003619 0.000571 -0.000570 0.009448 0.002170 -0.009449 -0.002171 0.000000 0.000000 -0.000001 0.001634 -0.001634 0.006104 -0.006104 -0.634911 -0.634907 0.001161 0.001161 0.032203 0.032204 0.003706 -0.001131 0.003706 -0.001131 -0.012464 -0.000381 0.012642 -0.001229 -0.001229 0.003653 0.003653 0.5519 0.7371 0.39 0.7753 -0.2813 -0.5655 0.3071 -0.6145 0.7267 -0.4904 -0.454 0.9444 -65.81 -60.922 126.732 -23.483 -21.738 45.221 -21.952 -20.321 42.273 1 C 13 0.3071 0.6144 0.7267 0.7753 0.2813 -0.5655 -0.5519 0.7371 -0.39 -0.9444 0.454 0.4904 -126.732 60.922 65.81 -45.221 21.738 23.483 -42.273 20.321 21.952 2 C 13 0.7082 0.2219 0.6702 -0.6197 -0.2594 0.7407 -0.3382 0.9399 0.0462 -0.0199 -0.0138 0.0337 -2.667 -1.853 4.52 -0.952 -0.661 1.613 -0.89 -0.618 1.508 3 C 13 0.3382 0.9399 -0.0462 -0.6196 0.2594 0.7408 0.7083 -0.2219 0.6702 -0.0337 0.0138 0.0199 -4.52 1.853 2.666 -1.613 0.661 0.951 -1.508 0.618 0.889 4 C 13 0.9271 0.3533 -0.1256 -0.3526 0.7076 -0.6124 -0.1274 0.612 0.7805 -0.0593 -0.0014 0.0606 -31.618 -0.742 32.359 -11.282 -0.265 11.547 -10.546 -0.247 10.794 5 H 1 -0.1274 -0.612 0.7805 0.3526 0.7075 0.6124 0.9271 -0.3532 -0.1256 -0.0606 0.0014 0.0593 -32.359 0.742 31.618 -11.547 0.265 11.282 -10.794 0.247 10.546 6 H 1 0.7486 0.2244 -0.6239 0.6415 -0.0069 0.7671 -0.1678 0.9745 0.1491 -0.0156 0.0049 0.0107 -8.323 2.634 5.688 -2.97 0.94 2.03 -2.776 0.879 1.897 7 H 1 0.9691 0.2255 -0.1004 0.0368 0.2705 0.962 -0.2441 0.9359 -0.2539 -0.0143 0.0039 0.0104 -7.616 2.076 5.54 -2.718 0.741 1.977 -2.54 0.693 1.848 8 H 1 0.1678 0.9745 -0.1491 0.6415 0.0069 0.7671 0.7486 -0.2244 -0.6239 -0.0107 -0.0049 0.0156 -5.688 -2.634 8.323 -2.03 -0.94 2.97 -1.897 -0.879 2.776 9 H 1 0.2441 0.9359 0.2539 0.0368 -0.2705 0.962 0.9691 -0.2255 -0.1005 -0.0104 -0.0039 0.0143 -5.54 -2.076 7.616 -1.977 -0.741 2.718 -1.848 -0.693 2.54 10 H 1 -0.6308 0.7071 0.3195 0.4518 0.0 0.8921 0.6308 0.7071 -0.3195 -0.0276 0.0 0.0276 -3.702 0.0 3.702 -1.321 0.0 1.321 -1.235 0.0 1.235 11 C 13 -0.7065 0.7071 0.031 0.0438 0.0 0.999 0.7064 0.7071 -0.031 -0.0087 0.0 0.0087 -1.168 0.0 1.168 -0.417 0.0 0.417 -0.39 0.0 0.39 12 C 13 -0.6773 0.7071 -0.2033 -0.2876 0.0 0.9578 0.6772 0.7071 0.2033 -0.044 0.0 0.044 -5.9 0.0 5.9 -2.105 0.0 2.105 -1.968 0.0 1.968 13 C 13 0.8941 -0.3948 -0.2113 0.2386 0.0207 0.9709 0.379 0.9185 -0.1127 -0.0078 0.0018 0.006 -4.147 0.968 3.179 -1.48 0.345 1.134 -1.383 0.323 1.06 14 H 1 -0.379 0.9185 0.1128 0.2386 -0.0208 0.9709 0.8941 0.3949 -0.2113 -0.006 -0.0018 0.0078 -3.179 -0.968 4.147 -1.134 -0.345 1.48 -1.06 -0.323 1.383 15 H 1 0.0324 0.8968 -0.4413 0.7258 -0.3246 -0.6065 0.6871 0.3006 0.6614 -0.0061 -0.0036 0.0097 -3.272 -1.926 5.198 -1.167 -0.687 1.855 -1.091 -0.642 1.734 16 H 1 PT5589.400S 2023-06-11T10:31:28.000 -10.55186 -10.54948 -10.54431 -10.53777 -10.53685 -10.53567 -10.53096 -0.98015 -0.90681 -0.78062 -0.76104 -0.68412 -0.64094 -0.60268 -0.56440 -0.54215 -0.51720 -0.49343 -0.45378 -0.42630 -0.42278 -0.40690 -0.38312 -0.36451 -0.34923 -0.23323 -0.01327 0.01601 0.02680 0.03047 0.04179 0.04825 0.05302 0.05803 0.06343 0.07683 0.08623 0.08720 0.08925 0.09951 0.10825 0.11863 0.12516 0.13599 0.14328 0.15333 0.15728 0.16010 0.17052 0.18356 0.18607 0.19139 0.19523 0.20351 0.21543 0.22407 0.23087 0.23716 0.25870 0.25990 0.27753 0.28285 0.28831 0.30584 0.30977 0.31463 0.31934 0.33670 0.35323 0.37117 0.38106 0.39076 0.39691 0.44370 0.47997 0.48213 0.50803 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4.10709 4.30463 4.41457 4.46821 4.61441 23.86752 23.94523 23.96176 23.99332 24.00837 24.03237 24.07283 -10.55186 -10.54948 -10.54431 -10.53777 -10.53685 -10.53567 -10.53096 -0.98015 -0.90681 -0.78062 -0.76104 -0.68412 -0.64094 -0.60268 -0.56440 -0.54215 -0.51720 -0.49343 -0.45378 -0.42630 -0.42278 -0.40690 -0.38312 -0.36451 -0.34923 -0.23323 -0.01327 0.01601 0.02680 0.03047 0.04179 0.04825 0.05302 0.05803 0.06343 0.07683 0.08623 0.08720 0.08925 0.09951 0.10825 0.11863 0.12516 0.13599 0.14328 0.15333 0.15728 0.16010 0.17052 0.18356 0.18607 0.19139 0.19523 0.20351 0.21543 0.22407 0.23087 0.23716 0.25870 0.25990 0.27753 0.28285 0.28831 0.30584 0.30977 0.31462 0.31934 0.33670 0.35323 0.37117 0.38106 0.39076 0.39691 0.44370 0.47997 0.48213 0.50803 0.50932 0.53698 0.54235 0.57725 0.59682 0.61118 0.64372 0.64783 0.65010 0.66003 0.67366 0.68353 0.69935 0.70290 0.72288 0.72835 0.74263 0.74510 0.75261 0.76255 0.76637 0.76960 0.78754 0.79579 0.80531 0.82354 0.87396 0.90915 0.91484 0.93080 1.00637 1.02914 1.08399 1.12704 1.17478 1.26298 1.28211 1.30449 1.37661 1.40310 1.40402 1.40902 1.43512 1.47877 1.48559 1.51008 1.55790 1.56480 1.59471 1.60468 1.60846 1.61644 1.64529 1.65785 1.67036 1.70302 1.70771 1.73899 1.74707 1.77173 1.78286 1.80155 1.82383 1.84160 1.89486 1.90769 1.92887 1.93440 1.93970 1.94900 1.98313 2.00271 2.03403 2.06365 2.09064 2.10728 2.13228 2.16403 2.16971 2.20557 2.29513 2.30710 2.33512 2.35392 2.35684 2.37097 2.42006 2.46048 2.51371 2.54344 2.55385 2.57193 2.58566 2.65572 2.65812 2.66821 2.69714 2.71726 2.73130 2.74102 2.76316 2.77092 2.78354 2.82179 2.84021 2.87445 2.93207 2.94252 2.97382 2.98297 3.02714 3.08267 3.11579 3.14958 3.25706 3.31006 3.41768 3.45119 3.58212 3.63240 3.67600 3.73296 3.92943 4.00218 4.04906 4.10710 4.30463 4.41457 4.46821 4.61441 23.86752 23.94523 23.96176 23.99332 24.00837 24.03237 24.07283 1-A. -1.79425807e-01 5.89900856e-06 -8.46958998e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4561 0.0000 -0.2153 0.5043 -43.7154 -43.5168 -44.3529 0.0000 -0.4527 0.0000 0.1463 0.3449 -0.4912 0.0000 -0.4527 0.0000 -6.9711 0.0003 3.1801 1.4808 0.0000 -3.3251 0.3936 -0.0001 -3.0813 0.0000 -643.7568 -242.3782 -163.4380 0.0002 -4.1828 0.0001 -0.0003 -1.0976 0.0004 -137.8550 -130.3668 -57.4671 0.0001 0.5324 0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) GINC-SGE52 AVIVIYUV 2023-06-11T00:00:00.000 0 0,1 C,-0.338286415,-1.0841193956,-0.4872576116 C,-0.3704904282,1.1025761177,-0.4192427251 C,-1.6975911314,0.7457974388,0.2022680351 C,-1.6747314919,-0.8058479587,0.1540228887 H,-0.189324406,-1.785431227,-1.298245939 H,-0.2429547676,1.8570188963,-1.1849324132 H,-1.7868881669,1.1343745979,1.2247240711 H,-2.5368194411,1.1445574865,-0.3689780634 H,-1.7515927937,-1.2596371728,1.1502908344 H,-2.5023954455,-1.1928869204,-0.4416351923 C,0.5981620873,0.0148087627,-0.1816346575 C,2.0500169981,0.0461960622,-0.503287068 C,1.6131769179,-0.0052290453,0.943127692 H,2.4634775759,0.9774561459,-0.8699368151 H,2.4903607217,-0.8479137503,-0.9267159412 H,1.746904891,-0.9392062971,1.4754759253 H,1.7198572955,0.8973932593,1.5326049798 Version=ES64L-G16RevC.01 @ -0.0000224 -0.0841833 0.2561057 -0.3628226 0.0083232 -0.337903 0.0142873 Gaussian 16 45 C1[X(C7H10)] UM062X 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;11;12;13;5;6;7;8;9;10;14;15;16;17/rA:17nC0C0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.3383,-1.0841,-.4873;-.3705,1.1026,-.4192;-1.6976,.7458,.2023;-1.6747,-.8058,.154;-.1893,-1.7854,-1.2982;-.243,1.857,-1.1849;-1.7869,1.1344,1.2247;-2.5368,1.1446,-.369;-1.7516,-1.2596,1.1503;-2.5024,-1.1929,-.4416;.5982,.0148,-.1816;2.05,.0462,-.5033;1.6132,-.0052,.9431;2.4635,.9775,-.8699;2.4904,-.8479,-.9267;1.7469,-.9392,1.4755;1.7199,.8974,1.5326; 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 12 12 12 12 1 1 1 1 1 1 12 12 12 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 1 1 1 1 0 0 0 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /gpfs0/gaus/projects/G16C/g16/l101.exe) Structure from the checkpoint file: "spiro_singlet_scp_ts.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 2 3 3 3 4 4 11 11 12 12 12 13 13 4 5 11 3 6 11 4 7 8 9 10 12 13 13 14 15 16 17 1.5082 1.0825 1.4758 1.5082 1.0825 1.4758 1.5526 1.0974 1.0907 1.0974 1.0907 1.4874 1.5152 1.5118 1.0829 1.0829 1.0833 1.0833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 5 3 3 6 2 2 2 4 4 7 1 1 1 3 3 9 1 1 1 2 2 11 11 13 13 14 11 11 12 12 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 5 11 11 6 11 11 4 7 8 7 8 8 3 9 10 9 10 10 2 12 13 12 13 14 15 14 15 15 16 17 16 17 17 124.0577 109.6836 123.3854 124.0577 109.6838 123.3854 102.1607 111.8242 112.0073 112.5826 111.127 107.2113 102.1606 111.824 112.0076 112.5824 111.1272 107.2114 95.6828 126.1788 124.6776 126.1787 124.6777 117.6496 117.6496 117.6144 117.6144 114.9871 117.3149 117.3149 117.6327 117.6327 116.0264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 5 5 5 11 11 11 4 4 4 5 5 5 6 6 6 11 11 11 3 3 3 6 6 6 2 2 2 7 7 7 8 8 8 1 1 2 2 1 1 2 2 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 12 12 12 12 4 4 4 4 4 4 11 11 11 11 11 11 3 3 3 3 3 3 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 12 12 12 12 13 13 13 13 13 13 13 13 3 9 10 3 9 10 2 12 13 2 12 13 4 7 8 4 7 8 1 12 13 1 12 13 1 9 10 1 9 10 1 9 10 14 15 14 15 16 17 16 17 16 17 16 17 -133.2421 106.1309 -14.2436 28.0612 -92.5657 147.0598 -43.2458 172.8819 96.583 118.2088 -25.6636 -101.9624 133.2451 -106.1275 14.2469 -28.0594 92.568 -147.0576 43.2451 -172.8826 -96.5837 -118.2106 25.6617 101.9606 -0.001 120.0976 -119.6194 -120.1001 -0.0015 120.2815 119.617 -120.2844 -0.0014 138.8748 -5.4966 5.4967 -138.8746 8.3271 -137.0154 137.0155 -8.327 -145.3383 1.0812 -1.0813 145.3383 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02088 0.00036 0.00178 0.00318 0.00943 0.01318 0.01618 0.02611 0.02980 0.03038 0.03335 0.03959 0.04336 0.04721 0.05741 0.06017 0.06576 0.06688 0.06988 0.07798 0.08300 0.09168 0.09247 0.10192 0.13661 0.14770 0.17869 0.20712 0.23973 0.24268 0.24388 0.28312 0.28355 0.28966 0.32060 0.32687 0.33730 0.34415 0.34815 0.35918 0.36123 0.36219 0.36444 0.36495 0.36547 D19 D7 A19 D16 D4 1 0.31229 -0.31229 -0.27204 -0.24578 0.24578 D21 D9 D36 D35 D37 Angle between quadratic step and forces= 83.05 degrees. 1 2 0.00001254 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 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 2.85014 2.04556 2.78886 2.85014 2.04556 2.78886 2.93392 2.07387 2.06113 2.07387 2.06113 2.81076 2.86326 2.85692 2.04634 2.04634 2.04719 2.04719 2.16522 1.91434 2.15348 2.16522 1.91434 2.15348 1.78304 1.95170 1.95490 1.96494 1.93953 1.87119 1.78304 1.95170 1.95490 1.96493 1.93954 1.87119 1.66998 2.20223 2.17603 2.20223 2.17604 2.05337 2.05337 2.05276 2.05276 2.00690 2.04753 2.04753 2.05308 2.05308 2.02504 -2.32551 1.85233 -0.24860 0.48976 -1.61558 2.56668 -0.75478 3.01736 1.68569 2.06313 -0.44791 -1.77958 2.32557 -1.85227 0.24865 -0.48973 1.61562 -2.56664 0.75477 -3.01737 -1.68570 -2.06316 0.44788 1.77955 -0.00002 2.09610 -2.08775 -2.09614 -0.00003 2.09931 2.08771 -2.09936 -0.00002 2.42382 -0.09593 0.09594 -2.42382 0.14534 -2.39137 2.39137 -0.14533 -2.53663 0.01887 -0.01887 2.53663 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00007 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00005 0.00006 0.00005 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00003 0.00003 0.00002 0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00007 -0.00007 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00005 0.00006 0.00005 0.00002 0.00002 0.00002 -0.00003 -0.00003 -0.00003 0.00003 0.00002 0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.85015 2.04556 2.78885 2.85015 2.04556 2.78885 2.93392 2.07387 2.06113 2.07387 2.06113 2.81076 2.86326 2.85692 2.04635 2.04635 2.04719 2.04719 2.16522 1.91434 2.15349 2.16522 1.91435 2.15349 1.78303 1.95170 1.95490 1.96494 1.93954 1.87119 1.78303 1.95170 1.95490 1.96494 1.93954 1.87119 1.66996 2.20224 2.17604 2.20224 2.17604 2.05337 2.05337 2.05276 2.05276 2.00690 2.04753 2.04753 2.05308 2.05308 2.02504 -2.32558 1.85227 -0.24867 0.48976 -1.61558 2.56668 -0.75480 3.01735 1.68568 2.06318 -0.44785 -1.77953 2.32559 -1.85226 0.24868 -0.48976 1.61558 -2.56667 0.75480 -3.01735 -1.68568 -2.06319 0.44785 1.77952 0.00000 2.09612 -2.08773 -2.09612 0.00000 2.09933 2.08773 -2.09934 0.00000 2.42381 -0.09594 0.09594 -2.42381 0.14534 -2.39137 2.39137 -0.14534 -2.53663 0.01887 -0.01887 2.53663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000048 0.000013 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.925780e-11 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 2 2 3 3 3 4 4 11 11 12 12 12 13 13 4 5 11 3 6 11 4 7 8 9 10 12 13 13 14 15 16 17 1.5082 1.0825 1.4758 1.5082 1.0825 1.4758 1.5526 1.0974 1.0907 1.0974 1.0907 1.4874 1.5152 1.5118 1.0829 1.0829 1.0833 1.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 6 2 2 2 4 4 7 1 1 1 3 3 9 1 1 1 2 2 11 11 13 13 14 11 11 12 12 16 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 5 11 11 6 11 11 4 7 8 7 8 8 3 9 10 9 10 10 2 12 13 12 13 14 15 14 15 15 16 17 16 17 17 124.0577 109.6836 123.3854 124.0577 109.6838 123.3854 102.1607 111.8242 112.0073 112.5826 111.127 107.2113 102.1606 111.824 112.0076 112.5824 111.1272 107.2114 95.6828 126.1788 124.6776 126.1787 124.6777 117.6496 117.6496 117.6144 117.6144 114.9871 117.3149 117.3149 117.6327 117.6327 116.0264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 5 5 5 11 11 11 4 4 4 5 5 5 6 6 6 11 11 11 3 3 3 6 6 6 2 2 2 7 7 7 8 8 8 1 1 2 2 1 1 2 2 14 14 15 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 12 12 12 4 4 4 4 4 4 11 11 11 11 11 11 3 3 3 3 3 3 11 11 11 11 11 11 4 4 4 4 4 4 4 4 4 12 12 12 12 13 13 13 13 13 13 13 3 9 10 3 9 10 2 12 13 2 12 13 4 7 8 4 7 8 1 12 13 1 12 13 1 9 10 1 9 10 1 9 10 14 15 14 15 16 17 16 17 16 17 16 -133.2421 106.1309 -14.2436 28.0612 -92.5657 147.0598 -43.2458 172.8819 96.583 118.2088 -25.6636 -101.9624 133.2451 -106.1275 14.2469 -28.0594 92.568 -147.0576 43.2451 -172.8826 -96.5837 -118.2106 25.6617 101.9606 -0.001 120.0976 -119.6194 -120.1001 -0.0015 120.2815 119.617 -120.2844 -0.0014 138.8748 -5.4966 5.4967 -138.8746 8.3271 -137.0154 137.0155 -8.327 -145.3383 1.0812 -1.0813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 221 A 214 A 214 332 221 26 26 292.5270933635 17 17 17 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 0.000000 2.187990 0.000000 2.381544 1.508232 0.000000 1.508231 2.381546 1.552564 0.000000 1.082465 3.024244 3.306589 2.296759 0.000000 3.024257 1.082465 2.296760 3.306606 3.644607 0.000000 3.154528 2.170212 1.097444 2.218883 4.176464 2.951676 0.000000 3.132816 2.167319 1.090704 2.195634 3.867700 2.536769 1.761359 0.000000 2.170209 3.154510 2.218881 1.097443 2.951690 4.176458 2.395429 2.950409 0.000000 2.167321 3.132838 2.195636 1.090704 2.536767 3.867750 2.950398 2.338827 1.761360 0.000000 1.475800 1.475799 2.439715 2.439711 2.260049 2.260049 2.986593 3.337595 2.986568 3.337602 0.000000 2.642322 2.642321 3.877089 3.877085 3.000245 3.000240 4.346492 4.718422 4.346465 4.718431 1.487390 0.000000 2.649192 2.649193 3.474780 3.474769 3.382586 3.382578 3.597004 4.501789 3.596961 4.501781 1.515172 1.511817 0.000000 3.499488 2.872308 4.303229 4.620978 3.854135 2.863150 4.741080 5.028106 5.181961 5.436334 2.209039 1.082879 2.230669 0.000000 2.872309 3.499487 4.620981 4.303227 2.863160 3.854134 5.181990 5.436318 4.741059 5.028113 2.209039 1.082879 2.230669 1.826451 0.000000 2.867289 3.498885 4.040402 3.670370 3.486920 4.342371 4.104913 5.108265 3.528159 4.668642 2.230643 2.231232 1.083324 3.112560 2.516264 0.000000 3.498885 2.867292 3.670386 4.040390 4.342377 3.486907 3.528203 4.668662 4.104864 5.108259 2.230644 2.231233 1.083324 2.516265 3.112560 1.837687 0.000000 C7H10 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 84.0749 AuxInfo=1/0/N:1;2;3;4;11;12;13;5;6;7;8;9;10;14;15;16;17/rA:17nC0C0C0C0H0H0H0H0H0H0C0C0C0H0H0H0H0/rB:;;;;;;;;;;;;;;;;/rC:-.3626,-1.094,-.4264;-.3626,1.094,-.4263;-1.6964,.7763,.2019;-1.6964,-.7763,.2019;-.2219,-1.8223,-1.2147;-.2219,1.8223,-1.2147;-1.7827,1.1977,1.2115;-2.5282,1.1694,-.3841;-1.7826,-1.1977,1.2115;-2.5282,-1.1694,-.3841;.5892,0,-.1521;2.0422,0,-.4701;1.6009,0,.9759;2.4704,.9132,-.8642;2.4704,-.9132,-.8642;1.7194,-.9189,1.5374;1.7194,.9188,1.5374; 5.5475199 2.2260433 1.9916275 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 NBasis= 214 RedAO= T EigKep= 1.06D-05 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 221 221 221 221 221 MxSgAt= 17 MxSgA2= 17. 1 open 1 1 1 -272.547942843099 -272.547942843 1 0.7604 2.713549387627e+02 -1.216366385095e+03 3.799364101257e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710780708 LenY= 6710731426 Requested convergence on RMS density matrix=1.00D-08 within 128 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. 0.7604 Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111 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. 5214 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=554435846. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.81D-14 1.85D-09 XBig12= 9.96D+01 3.43D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.81D-14 1.85D-09 XBig12= 9.65D+00 4.94D-01. 51 vectors produced by pass 2 Test12= 1.81D-14 1.85D-09 XBig12= 3.66D-01 7.65D-02. 51 vectors produced by pass 3 Test12= 1.81D-14 1.85D-09 XBig12= 4.18D-03 7.43D-03. 51 vectors produced by pass 4 Test12= 1.81D-14 1.85D-09 XBig12= 4.19D-05 4.71D-04. 51 vectors produced by pass 5 Test12= 1.81D-14 1.85D-09 XBig12= 5.58D-07 4.99D-05. 51 vectors produced by pass 6 Test12= 1.81D-14 1.85D-09 XBig12= 4.10D-09 4.69D-06. 17 vectors produced by pass 7 Test12= 1.81D-14 1.85D-09 XBig12= 2.74D-11 3.69D-07. 3 vectors produced by pass 8 Test12= 1.81D-14 1.85D-09 XBig12= 1.42D-13 2.72D-08. 1 vectors produced by pass 9 Test12= 1.81D-14 1.85D-09 XBig12= 8.66D-16 2.39D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 378 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.885 0.000 80.368 -0.192 0.000 71.066 94.640 0.000 99.253 0.142 0.000 89.270 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C C C H H H H H H C C C H H H H 13 13 13 13 1 1 1 1 1 1 13 13 13 1 1 1 1 0.10718 -0.10718 0.05174 -0.05174 -0.01325 0.01325 -0.01823 -0.00540 0.01823 0.00539 0.00000 0.00000 0.00000 0.00025 -0.00025 -0.00117 0.00117 60.24771 -60.24620 29.08343 -29.08166 -29.60476 29.60509 -40.74475 -12.05873 40.74427 12.05697 0.00017 -0.00012 -0.00082 0.56895 -0.56900 -2.61919 2.61926 21.49788 -21.49734 10.37769 -10.37706 -10.56371 10.56383 -14.53874 -4.30286 14.53857 4.30223 0.00006 -0.00004 -0.00029 0.20301 -0.20303 -0.93459 0.93462 20.09647 -20.09597 9.70119 -9.70060 -9.87508 9.87520 -13.59099 -4.02236 13.59082 4.02177 0.00006 -0.00004 -0.00027 0.18978 -0.18980 -0.87367 0.87369 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 -0.333173 0.333181 -0.011417 0.011417 -0.050117 0.050117 -0.006409 -0.012781 0.006409 0.012781 0.000000 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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: 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