Gaussian 16 GINC-N6033 ZW519 G-TS-benzyne-fo_tight_redo ES64L-G16RevC.02 1-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 43 43 238 (5D, 7F) def2SVP 72 72 72 72 72 72 72 72 72 C1[X(C12H14)] C1[X(C12H14)] C1[X(C12H14)] C1[X(C12H14)] C1[X(C12H14)] C1[X(C12H14)] C1[X(C12H14)] C1[X(C12H14)] C1[X(C12H14)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;16;19;5;8;9;10;15;17;18;20;21;22;23;24;25;26/rA:26nC0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9093,.0394,-.2349;1.6591,1.1584,-.5779;1.3646,-1.0761,.2559;3.0307,1.0336,-.3348;1.2341,2.0751,-1.0006;2.7268,-1.2333,.5199;3.5574,-.1477,.2105;3.6989,1.8644,-.5753;3.1598,-2.1485,.9369;4.6346,-.2213,.3866;-.9657,.1922,-.4216;-1.2837,1.0222,.8476;-2.8207,.1643,-.4731;-1.3053,-1.3194,-.3947;-.8084,.7288,-1.3635;-2.7856,1.2181,.6099;-1.0445,.4258,1.7417;-.6956,1.948,.9019;-2.8065,-1.2821,-.0827;-3.2124,.4141,-1.4651;-1.1023,-1.7379,-1.3914;-.6062,-1.8111,.3295;-3.0168,2.2156,.2105;-3.4516,1.0198,1.4648;-3.0417,-1.4497,.9785;-3.4301,-1.9414,-.6988; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9697240.1.houk_pod_xgold.q/Gau-15574.inp" -scrdir="/work/9697240.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 G-TS-benzyne-fo_tight_redo 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 12 12 12 12 1 12 12 1 1 1 12 12 12 12 1 12 1 1 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 0 0 0 0 1 0 1 1 0 1 1 1 1 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 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/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 1 1 1 2 2 3 4 4 6 6 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 19 19 2 3 11 4 5 6 7 8 7 9 10 12 14 15 16 17 18 16 19 20 19 21 22 23 24 25 26 1.39 1.3009 1.8904 1.3986 1.0952 1.3964 1.4036 1.093 1.4014 1.095 1.094 1.5494 1.5496 1.0953 1.5332 1.1011 1.0982 1.5114 1.4982 1.0954 1.5337 1.0999 1.1203 1.0991 1.1017 1.0998 1.0969 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 12 12 14 11 11 11 16 16 17 16 16 19 11 11 11 19 19 21 12 12 12 13 13 23 13 13 13 14 14 25 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 14 15 14 15 15 16 17 18 17 18 18 19 20 20 19 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 126.4841 116.458 116.9814 114.4709 124.0371 121.4914 120.6147 120.7083 119.5646 119.7269 116.6931 123.4933 119.8104 121.0158 119.2465 119.7354 99.5553 97.8632 88.9735 117.6032 118.1266 121.6194 98.191 109.2963 112.4673 114.075 115.1235 107.4673 119.0894 119.8826 117.3531 101.2061 108.3586 107.611 111.9767 119.3443 107.6765 92.5676 112.2316 116.6694 111.5659 114.6115 108.5515 88.8415 113.3613 115.3778 113.6954 115.3187 109.1892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 3 11 11 2 11 2 2 2 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 1 1 1 14 14 14 15 15 15 1 1 1 12 12 12 15 15 15 11 11 11 17 17 17 18 18 18 19 19 19 20 20 20 16 16 16 20 20 20 11 11 11 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 2 2 2 3 3 11 11 11 11 11 11 4 4 4 4 6 6 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 4 5 4 5 6 6 12 14 15 12 14 15 7 8 7 8 7 9 6 10 6 10 4 10 4 10 16 17 18 16 17 18 16 17 18 19 21 22 19 21 22 19 21 22 13 23 24 13 23 24 13 23 24 12 23 24 12 23 24 14 25 26 14 25 26 13 25 26 13 25 26 13 25 26 -1.0273 179.238 175.6789 -4.0558 1.507 -175.184 -77.4137 162.7468 40.9531 99.6149 -20.2247 -142.0183 0.1017 179.9152 179.8439 -0.3426 -0.9743 179.6865 0.2803 179.719 -179.5329 -0.0942 0.1302 -179.3058 179.4952 0.0591 175.9167 -64.9354 54.3356 -79.9269 39.2209 158.4919 81.9381 -158.914 -39.643 162.3735 -79.7409 36.4266 57.2257 175.1113 -68.7212 -103.9691 13.9165 130.0841 13.3787 -101.1922 132.656 -102.0877 143.3415 17.1897 132.9784 18.4076 -107.7442 77.1054 -167.7462 -43.874 -125.0578 -9.9094 113.9628 -99.8714 15.54 142.494 101.7373 -142.8513 -15.8973 16.5094 -98.5937 134.1975 -98.7169 146.18 18.9711 134.2334 19.1303 -108.0786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 250 A 238 A 398 250 657.2511070254 26 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 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.16204 0.00016 0.00189 0.00388 0.00928 0.01183 0.01771 0.01791 0.01869 0.01905 0.02191 0.02479 0.02671 0.02774 0.03023 0.03204 0.03754 0.03835 0.03909 0.03986 0.04477 0.04518 0.04864 0.05358 0.05923 0.06035 0.06154 0.06331 0.06679 0.07211 0.07810 0.08328 0.09096 0.09681 0.10841 0.11143 0.11211 0.11582 0.11860 0.12024 0.13388 0.14029 0.18587 0.19146 0.19664 0.22082 0.23661 0.25817 0.27029 0.28116 0.29143 0.30226 0.31803 0.33643 0.33701 0.33914 0.34136 0.34452 0.34524 0.34627 0.34686 0.35237 0.35361 0.35456 0.35901 0.36163 0.36372 0.41774 0.42580 0.49248 0.51411 0.59105 1.235123115e-15 0.00000000e+00 Linear search 1 2 0.00000149 0.00000000 0.00000000 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 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 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 2.62942 2.46082 3.74759 2.64477 2.06961 2.62574 2.65199 2.06536 2.65013 2.06665 2.06648 2.92352 2.91321 2.06840 2.90474 2.08067 2.07604 2.86608 2.85447 2.07128 2.91038 2.07700 2.08449 2.07659 2.08241 2.08125 2.07539 2.15821 2.04139 2.08274 2.01191 2.15558 2.11568 2.16195 2.11201 2.08594 2.08524 2.00921 2.16804 2.10588 2.11286 2.08360 2.08669 1.69283 1.71539 1.45903 2.05085 2.10938 2.10983 1.71129 1.93096 1.95036 2.00905 1.98589 1.87406 2.06692 2.07267 2.06608 1.72287 1.92487 1.93002 1.98151 2.02680 1.87386 1.63171 1.97331 2.01484 1.96465 1.98849 1.88451 1.61758 1.98385 1.98166 1.99857 1.98680 1.88790 -0.01783 3.12881 3.07923 -0.05732 0.02545 -3.07061 -1.30955 2.89299 0.79207 1.78953 -0.29113 -2.39204 0.00354 -3.14004 3.14022 -0.00336 -0.01642 3.13642 0.00350 3.13680 -3.13611 -0.00281 0.00213 -3.13116 3.13291 -0.00037 -3.14131 -1.03390 1.05334 -1.34097 0.76644 2.85368 1.62873 -2.54705 -0.45981 3.04032 -1.16309 0.90687 1.25333 -2.95007 -0.88011 -1.71632 0.36346 2.43342 0.04381 -1.98685 2.11420 -2.00427 2.24826 0.06612 2.10532 0.07466 -2.10747 1.45996 -2.78528 -0.63205 -2.10070 -0.06276 2.09047 -1.54724 0.51733 2.68527 2.01183 -2.20678 -0.03884 0.06982 -1.98234 2.11614 -1.96699 2.26403 0.07933 2.13138 0.07922 -2.10549 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -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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2.11568 2.16195 2.11201 2.08594 2.08524 2.00921 2.16804 2.10588 2.11286 2.08360 2.08669 1.69283 1.71539 1.45903 2.05085 2.10938 2.10983 1.71129 1.93096 1.95036 2.00905 1.98589 1.87406 2.06692 2.07266 2.06608 1.72287 1.92487 1.93002 1.98151 2.02680 1.87386 1.63171 1.97331 2.01484 1.96465 1.98849 1.88451 1.61758 1.98385 1.98166 1.99857 1.98680 1.88790 -0.01783 3.12881 3.07924 -0.05732 0.02545 -3.07061 -1.30954 2.89299 0.79208 1.78953 -0.29112 -2.39203 0.00354 -3.14004 3.14022 -0.00336 -0.01642 3.13642 0.00350 3.13680 -3.13611 -0.00281 0.00213 -3.13116 3.13291 -0.00037 -3.14130 -1.03390 1.05334 -1.34097 0.76644 2.85368 1.62873 -2.54705 -0.45981 3.04032 -1.16309 0.90688 1.25333 -2.95007 -0.88011 -1.71632 0.36346 2.43342 0.04381 -1.98685 2.11420 -2.00427 2.24826 0.06612 2.10532 0.07466 -2.10748 1.45997 -2.78527 -0.63205 -2.10070 -0.06275 2.09047 -1.54723 0.51733 2.68527 2.01184 -2.20678 -0.03884 0.06981 -1.98234 2.11613 -1.96700 2.26403 0.07932 2.13137 0.07922 -2.10549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000006 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.332245e-14 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 1 1 1 2 2 3 4 4 6 6 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 19 19 2 3 11 4 5 6 7 8 7 9 10 12 14 15 16 17 18 16 19 20 19 21 22 23 24 25 26 1.3914 1.3022 1.9831 1.3996 1.0952 1.3895 1.4034 1.0929 1.4024 1.0936 1.0935 1.5471 1.5416 1.0946 1.5371 1.101 1.0986 1.5167 1.5105 1.0961 1.5401 1.0991 1.1031 1.0989 1.102 1.1014 1.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 12 12 14 11 11 11 16 16 17 16 16 19 11 11 11 19 19 21 12 12 12 13 13 23 13 13 13 14 14 25 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 14 15 14 15 15 16 17 18 17 18 18 19 20 20 19 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 123.6563 116.9631 119.3323 115.274 123.5059 121.2194 123.8707 121.0091 119.5155 119.4753 115.1195 124.2195 120.6578 121.0581 119.3816 119.5587 96.9922 98.2847 83.5965 117.5051 120.8586 120.8842 98.0498 110.6361 111.7473 115.1101 113.7834 107.3758 118.4255 118.755 118.3775 98.7132 110.287 110.5822 113.532 116.1269 107.3644 93.49 113.0623 115.4417 112.5663 113.9322 107.9747 92.6807 113.6661 113.5407 114.5095 113.8353 108.1685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3 3 11 11 2 11 2 2 2 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 1 1 1 14 14 14 15 15 15 1 1 1 12 12 12 15 15 15 11 11 11 17 17 17 18 18 18 19 19 19 20 20 20 16 16 16 20 20 20 11 11 11 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 2 2 2 3 3 11 11 11 11 11 11 4 4 4 4 6 6 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 4 5 4 5 6 6 12 14 15 12 14 15 7 8 7 8 7 9 6 10 6 10 4 10 4 10 16 17 18 16 17 18 16 17 18 19 21 22 19 21 22 19 21 22 13 23 24 13 23 24 13 23 24 12 23 24 12 23 24 14 25 26 14 25 26 13 25 26 13 25 26 13 25 -1.0213 179.2674 176.4272 -3.2841 1.4582 -175.9331 -75.0315 165.7558 45.3825 102.5324 -16.6803 -137.0536 0.2029 -179.9111 179.9214 -0.1926 -0.9406 179.7038 0.2003 179.7252 -179.6857 -0.1609 0.1219 -179.4021 179.5025 -0.0215 -179.9836 -59.2379 60.3521 -76.8318 43.9138 163.5038 93.3193 -145.9351 -26.3451 174.1975 -66.64 51.9601 71.8107 -169.0268 -50.4268 -98.3378 20.8248 139.4248 2.5102 -113.838 121.1347 -114.836 128.8157 3.7884 120.6261 4.2779 -120.7494 83.6498 -159.5845 -36.214 -120.3613 -3.5956 119.7749 -88.6501 29.641 153.8547 115.2696 -126.4393 -2.2256 4.0001 -113.5799 121.2457 -112.7005 129.7195 4.5451 122.1189 4.5388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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4.851218 5.365056 5.040538 5.842433 2.192334 1.101042 2.991606 2.812178 3.127496 2.238626 0.000000 2.783694 2.906614 3.819762 4.088563 2.653356 4.826551 4.901532 4.669881 5.776090 5.893158 2.204483 1.098594 3.024596 3.562919 2.556080 2.220737 1.772474 0.000000 4.044677 5.177200 4.402045 6.385883 5.342983 5.776744 6.634884 7.321684 6.347327 7.703768 2.338334 3.015509 1.510519 1.540108 3.012474 2.600579 3.349552 4.028889 0.000000 4.442628 5.069244 5.328921 6.452517 4.763541 6.680399 7.139321 7.155384 7.502032 8.227650 2.528840 3.055605 1.096076 2.998008 2.503537 2.258558 3.967238 3.615292 2.248740 0.000000 2.861265 4.074615 2.932688 5.049242 4.529538 4.190693 5.096677 6.038894 4.720607 6.109317 2.181632 3.560597 2.943886 1.099101 2.511528 4.024734 3.789230 4.348171 2.220730 3.454550 0.000000 2.706821 4.077785 2.494408 4.958728 4.675345 3.764092 4.835114 6.013945 4.195111 5.834791 2.188356 2.851989 3.040029 1.103064 3.102985 3.500976 2.579953 3.785829 2.254969 3.971459 1.774383 0.000000 4.673874 5.050816 5.642355 6.365703 4.630741 6.871754 7.156542 6.948826 7.743396 8.196996 3.064548 2.212163 2.187918 4.027880 3.400151 1.098887 3.034520 2.411814 3.518922 2.467015 4.906436 4.550812 0.000000 4.742082 5.512956 5.352100 6.730003 5.436641 6.609117 7.199706 7.500207 7.294264 8.236141 3.142169 2.243304 2.206935 3.480739 3.937414 1.101966 2.478633 3.007283 2.795905 3.017291 4.528126 3.696115 1.780243 0.000000 4.673619 5.858969 4.877536 7.009169 6.081773 6.204732 7.154544 7.971757 6.672114 8.197996 3.085969 3.329315 2.197774 2.234328 3.932829 2.758824 3.393960 4.408577 1.101352 3.036707 3.040319 2.484023 3.733391 2.502015 0.000000 4.775596 5.885868 5.090453 7.085522 6.024039 6.438149 7.319111 8.011813 6.961193 8.375173 3.136297 4.028029 2.193849 2.223763 3.549560 3.512655 4.430764 4.981854 1.098249 2.470763 2.424065 3.017148 4.290261 3.719462 1.781414 0.000000 C12H14 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;16;19;5;8;9;10;15;17;18;20;21;22;23;24;25;26/rA:26nC0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9387,-.0158,-.22;-1.6811,-1.1295,-.6;-1.4637,1.0632,.286;-3.06,-1.0313,-.382;-1.2381,-2.0313,-1.0361;-2.8218,1.2207,.5337;-3.6227,.1257,.1786;-3.7091,-1.8675,-.654;-3.2682,2.1223,.9627;-4.7042,.1756,.3331;1.0317,-.1426,-.4052;1.2772,-1.0583,.8173;2.8744,-.2382,-.4955;1.366,1.3545,-.2519;.7895,-.5667,-1.3847;2.8053,-1.1729,.6969;.9159,-.5787,1.7402;.7518,-2.0181,.7189;2.9026,1.2505,-.2413;3.292,-.614,-1.4366;.9705,1.9227,-1.1055;.9006,1.7643,.6604;3.143,-2.1904,.4553;3.3767,-.8239,1.5722;3.3727,1.5269,.7156;3.3917,1.8228,-1.041; 2.3550144 0.5375613 0.4771407 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= 250 250 250 250 250 MxSgAt= 26 MxSgA2= 26. 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= 250 250 250 250 250 MxSgAt= 26 MxSgA2= 26. 1 0.3247 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7798 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624520. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.07D-14 1.23D-09 XBig12= 2.70D+02 9.47D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.07D-14 1.23D-09 XBig12= 2.82D+01 8.69D-01. 78 vectors produced by pass 2 Test12= 2.07D-14 1.23D-09 XBig12= 8.29D-01 1.43D-01. 78 vectors produced by pass 3 Test12= 2.07D-14 1.23D-09 XBig12= 1.61D-02 1.70D-02. 78 vectors produced by pass 4 Test12= 2.07D-14 1.23D-09 XBig12= 2.05D-04 1.83D-03. 78 vectors produced by pass 5 Test12= 2.07D-14 1.23D-09 XBig12= 1.91D-06 1.27D-04. 78 vectors produced by pass 6 Test12= 2.07D-14 1.23D-09 XBig12= 1.68D-08 1.33D-05. 45 vectors produced by pass 7 Test12= 2.07D-14 1.23D-09 XBig12= 1.20D-10 8.15D-07. 8 vectors produced by pass 8 Test12= 2.07D-14 1.23D-09 XBig12= 8.97D-13 6.08D-08. 3 vectors produced by pass 9 Test12= 2.07D-14 1.23D-09 XBig12= 7.08D-15 4.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.06D-14 Solved reduced A of dimension 602 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.177 -19.714 126.306 -14.734 13.494 86.757 221.586 -21.280 157.853 -18.326 23.846 108.837 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 C C C C H C C H H H C C C C H C H H C H H H H H H H 13 13 13 13 1 13 13 1 1 1 13 13 13 13 1 13 1 1 13 1 1 1 1 1 1 1 0.09773 -0.04185 -0.33241 0.01750 0.00205 -0.01548 -0.02427 -0.00056 -0.00173 -0.00158 0.01762 0.04952 0.15010 0.08792 0.01165 -0.01860 -0.00021 0.00026 -0.01495 -0.00386 -0.00023 0.00279 0.00034 0.00325 0.00158 0.00078 54.93298 -23.52323 -186.84808 9.83752 4.58613 -8.70377 -13.64294 -1.25921 -3.87497 -3.53756 9.90384 27.83284 84.36797 49.42052 26.04640 -10.45536 -0.46805 0.57406 -8.40556 -8.62107 -0.50360 6.22730 0.75584 7.25705 3.53916 1.74448 19.60145 -8.39368 -66.67204 3.51027 1.63645 -3.10572 -4.86814 -0.44932 -1.38269 -1.26229 3.53393 9.93145 30.10459 17.63447 9.29400 -3.73073 -0.16701 0.20484 -2.99931 -3.07621 -0.17970 2.22206 0.26970 2.58950 1.26286 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0.008502 -0.001900 0.003725 0.000787 -0.002662 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 -0.047997 -0.016663 -0.339637 -0.003110 0.003802 -0.013538 -0.019895 0.001352 0.004574 -0.000676 0.018465 0.008902 0.012421 0.005750 0.002323 -0.003228 0.002649 0.003245 0.009562 -0.003140 -0.002808 -0.006320 -0.000489 -0.000253 0.001298 0.002011 -0.053638 -0.011261 -0.105467 0.002072 0.001189 0.013975 -0.008230 0.000553 0.003790 0.000643 0.034702 -0.018412 0.110693 0.027926 0.001975 0.004757 -0.004011 -0.001431 0.002441 -0.011937 0.004836 0.006324 0.000821 0.001531 0.000098 0.000636 -0.032758 0.004193 -0.057688 -0.016460 -0.001802 -0.015618 0.006066 -0.000422 -0.001478 0.000294 -0.003509 -0.010763 0.002004 -0.033608 -0.003418 -0.003446 0.002025 -0.000988 0.002411 0.011738 -0.002605 0.000198 -0.003839 -0.003074 0.004596 -0.000173 0.1789 0.9257 0.3333 0.1436 -0.3597 0.922 0.9733 -0.117 -0.1973 -0.1631 -0.0389 0.2019 -21.882 -5.216 27.098 -7.808 -1.861 9.669 -7.299 -1.74 9.039 1 C 13 0.5693 0.6612 0.4886 -0.0222 -0.5818 0.813 0.8218 -0.4737 -0.3165 -0.0159 -0.0112 0.0271 -2.134 -1.496 3.631 -0.762 -0.534 1.295 -0.712 -0.499 1.211 2 C 13 0.698 0.6901 0.1911 0.1018 -0.3598 0.9275 0.7088 -0.6279 -0.3214 -0.4392 0.165 0.2742 -58.938 22.148 36.79 -21.03 7.903 13.127 -19.659 7.388 12.272 3 C 13 0.1781 0.9218 0.3443 0.9807 -0.1373 -0.1395 0.0813 -0.3625 0.9284 -0.0206 -0.0084 0.029 -2.766 -1.124 3.89 -0.987 -0.401 1.388 -0.923 -0.375 1.298 4 C 13 -0.4633 0.8047 0.3712 0.1497 -0.3418 0.9278 0.8735 0.4854 0.0379 -0.0053 9.0E-4 0.0044 -2.84 0.493 2.347 -1.013 0.176 0.838 -0.947 0.164 0.783 5 H 1 0.9858 0.1383 -0.0951 -0.0926 0.9209 0.3786 0.1399 -0.3644 0.9207 -0.0704 0.0103 0.06 -9.445 1.387 8.058 -3.37 0.495 2.875 -3.151 0.463 2.688 6 C 13 0.561 0.8274 -0.0257 0.2772 -0.1585 0.9477 0.78 -0.5388 -0.3183 -0.0194 -0.0072 0.0266 -2.606 -0.969 3.575 -0.93 -0.346 1.276 -0.869 -0.323 1.193 7 C 13 -0.5954 0.7274 0.3412 0.0754 -0.3723 0.925 0.7999 0.5765 0.1669 -0.0017 4.0E-4 0.0013 -0.914 0.196 0.718 -0.326 0.07 0.256 -0.305 0.065 0.24 8 H 1 0.9119 -0.3204 -0.2563 0.3757 0.9032 0.2076 0.165 -0.2856 0.944 -0.0107 0.005 0.0057 -5.728 2.682 3.046 -2.044 0.957 1.087 -1.911 0.895 1.016 9 H 1 0.9896 0.1028 -0.1011 0.1405 -0.5306 0.8359 -0.0323 0.8413 0.5395 -0.0045 0.002 0.0025 -2.405 1.069 1.336 -0.858 0.382 0.477 -0.802 0.357 0.446 10 H 1 0.9719 -0.111 -0.2075 0.0499 0.959 -0.2789 0.2299 0.2608 0.9376 -0.1141 0.0562 0.0579 -15.31 7.542 7.768 -5.463 2.691 2.772 -5.107 2.516 2.591 11 C 13 -0.0234 0.9107 0.4124 0.7551 -0.2543 0.6044 -0.6552 -0.3255 0.6817 -0.0166 -0.0124 0.029 -2.228 -1.658 3.886 -0.795 -0.592 1.387 -0.743 -0.553 1.296 12 C 13 -0.0856 0.9184 0.3862 -0.1509 -0.3951 0.9061 0.9848 0.0193 0.1724 -0.2176 -0.2171 0.4347 -29.2 -29.137 58.337 -10.419 -10.397 20.816 -9.74 -9.719 19.459 13 C 13 -0.5697 0.3675 0.7351 0.8008 0.4494 0.3959 -0.1849 0.8142 -0.5503 -0.0514 0.0053 0.0461 -6.903 0.716 6.187 -2.463 0.256 2.208 -2.303 0.239 2.064 14 C 13 -0.238 0.5229 0.8185 -0.2009 0.798 -0.5682 0.9503 0.2996 0.0849 -0.007 0.0012 0.0058 -3.746 0.659 3.086 -1.337 0.235 1.101 -1.249 0.22 1.03 15 H 1 0.8648 0.2087 -0.4567 0.095 0.8252 0.5568 0.493 -0.5249 0.6938 -0.0055 -0.0024 0.0079 -0.741 -0.32 1.06 -0.264 -0.114 0.378 -0.247 -0.107 0.354 16 C 13 -0.64 0.6638 -0.3869 0.6098 0.7452 0.2698 -0.4674 0.0633 0.8818 -0.0063 3.0E-4 0.006 -3.382 0.158 3.223 -1.207 0.056 1.15 -1.128 0.053 1.075 17 H 1 0.722 -0.6751 0.1516 0.1315 0.3489 0.9279 0.6793 0.65 -0.3407 -0.003 -0.0012 0.0042 -1.601 -0.617 2.218 -0.571 -0.22 0.791 -0.534 -0.206 0.74 18 H 1 0.7892 -0.612 -0.0505 -0.1327 -0.2502 0.959 0.5996 0.7502 0.2787 -0.0095 -0.0016 0.0111 -1.281 -0.212 1.493 -0.457 -0.076 0.533 -0.427 -0.071 0.498 19 C 13 0.012 0.9739 -0.2267 0.9179 0.0793 0.3889 -0.3967 0.2128 0.8929 -0.0273 -0.0033 0.0306 -14.566 -1.756 16.321 -5.197 -0.626 5.824 -4.859 -0.586 5.444 20 H 1 -0.6597 0.0086 0.7515 0.6102 0.5897 0.529 -0.4386 0.8076 -0.3943 -0.0073 -4.0E-4 0.0077 -3.902 -0.194 4.096 -1.392 -0.069 1.461 -1.302 -0.065 1.366 21 H 1 0.9717 0.1521 -0.1808 0.1584 0.149 0.9761 -0.1754 0.9771 -0.1207 -0.0256 0.0096 0.0161 -13.683 5.1 8.583 -4.882 1.82 3.063 -4.564 1.701 2.863 22 H 1 -0.394 0.3616 0.845 0.9149 0.2423 0.3229 -0.0879 0.9003 -0.4263 -0.0039 -0.0025 0.0064 -2.094 -1.309 3.403 -0.747 -0.467 1.214 -0.699 -0.437 1.135 23 H 1 0.7845 -0.4835 -0.3884 0.593 0.7682 0.2414 0.1816 -0.4197 0.8893 -0.0032 -0.0023 0.0055 -1.704 -1.224 2.928 -0.608 -0.437 1.045 -0.568 -0.408 0.977 24 H 1 0.8897 -0.3464 0.2975 -0.445 -0.5113 0.7352 0.1025 0.7865 0.609 -0.0043 -0.0025 0.0067 -2.279 -1.317 3.596 -0.813 -0.47 1.283 -0.76 -0.439 1.199 25 H 1 1.12605833e+00 -5.15440805e-01 -2.30581037e-01 2.47177078e+02 -1.97141538e+01 1.26305843e+02 -1.47341744e+01 1.34936526e+01 8.67573075e+01 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 6 6 6 6 1 6 6 1 1 1 6 6 6 6 1 6 1 1 6 1 1 1 1 1 1 1 -0.020656522 0.011366804 -0.006220176 0.005453870 -0.002855440 0.001846354 0.013223905 -0.005435477 0.004264284 -0.000323207 0.001286416 -0.000723805 -0.000504032 -0.000540027 0.000216144 0.000161283 -0.002229948 0.000545640 -0.000427644 -0.000059708 -0.000132068 0.000406219 -0.000125175 0.000140711 -0.000172755 0.000199217 -0.000070172 -0.000302217 -0.000224615 0.000117214 0.019461997 -0.002374575 0.003110466 0.000747460 -0.000343132 -0.000784924 -0.016425795 0.003166273 -0.000870332 0.003415552 -0.001002784 0.001375189 -0.002160042 0.000218527 -0.000379381 -0.000148966 -0.001141285 -0.001525412 -0.000118419 0.000072785 0.000105108 0.000097004 0.000052776 0.000078801 0.001950144 0.000867518 -0.000520871 -0.000692519 0.000106797 0.000120280 0.000063183 -0.000229205 0.000076300 -0.003422752 -0.000735119 -0.001114798 0.000044252 0.000055566 0.000066251 0.000254673 0.000075418 0.000206817 0.000025845 -0.000039388 0.000054796 0.000049484 -0.000132217 0.000017584 0.020656522 0.004508436 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.3711 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624527. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.07D-14 1.23D-09 XBig12= 2.53D+02 8.16D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.07D-14 1.23D-09 XBig12= 2.38D+01 8.84D-01. 78 vectors produced by pass 2 Test12= 2.07D-14 1.23D-09 XBig12= 6.86D-01 1.55D-01. 78 vectors produced by pass 3 Test12= 2.07D-14 1.23D-09 XBig12= 1.39D-02 1.75D-02. 78 vectors produced by pass 4 Test12= 2.07D-14 1.23D-09 XBig12= 1.70D-04 1.25D-03. 78 vectors produced by pass 5 Test12= 2.07D-14 1.23D-09 XBig12= 1.68D-06 1.20D-04. 78 vectors produced by pass 6 Test12= 2.07D-14 1.23D-09 XBig12= 1.43D-08 1.20D-05. 45 vectors produced by pass 7 Test12= 2.07D-14 1.23D-09 XBig12= 1.02D-10 8.00D-07. 11 vectors produced by pass 8 Test12= 2.07D-14 1.23D-09 XBig12= 7.69D-13 9.17D-08. 3 vectors produced by pass 9 Test12= 2.07D-14 1.23D-09 XBig12= 5.97D-15 5.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 605 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4033 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7798 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624520. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.07D-14 1.23D-09 XBig12= 2.53D+02 8.21D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.07D-14 1.23D-09 XBig12= 2.35D+01 8.62D-01. 78 vectors produced by pass 2 Test12= 2.07D-14 1.23D-09 XBig12= 6.78D-01 1.46D-01. 78 vectors produced by pass 3 Test12= 2.07D-14 1.23D-09 XBig12= 1.40D-02 1.73D-02. 78 vectors produced by pass 4 Test12= 2.07D-14 1.23D-09 XBig12= 1.72D-04 1.25D-03. 78 vectors produced by pass 5 Test12= 2.07D-14 1.23D-09 XBig12= 1.67D-06 1.20D-04. 78 vectors produced by pass 6 Test12= 2.07D-14 1.23D-09 XBig12= 1.41D-08 1.19D-05. 46 vectors produced by pass 7 Test12= 2.07D-14 1.23D-09 XBig12= 1.03D-10 8.65D-07. 10 vectors produced by pass 8 Test12= 2.07D-14 1.23D-09 XBig12= 7.67D-13 8.61D-08. 3 vectors produced by pass 9 Test12= 2.07D-14 1.23D-09 XBig12= 5.80D-15 4.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.32D-14 Solved reduced A of dimension 605 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4085 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7798 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624520. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.07D-14 1.23D-09 XBig12= 2.52D+02 8.17D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.07D-14 1.23D-09 XBig12= 2.33D+01 8.65D-01. 78 vectors produced by pass 2 Test12= 2.07D-14 1.23D-09 XBig12= 6.70D-01 1.46D-01. 78 vectors produced by pass 3 Test12= 2.07D-14 1.23D-09 XBig12= 1.39D-02 1.73D-02. 78 vectors produced by pass 4 Test12= 2.07D-14 1.23D-09 XBig12= 1.72D-04 1.23D-03. 78 vectors produced by pass 5 Test12= 2.07D-14 1.23D-09 XBig12= 1.67D-06 1.18D-04. 78 vectors produced by pass 6 Test12= 2.07D-14 1.23D-09 XBig12= 1.38D-08 1.21D-05. 46 vectors produced by pass 7 Test12= 2.07D-14 1.23D-09 XBig12= 1.01D-10 9.29D-07. 10 vectors produced by pass 8 Test12= 2.07D-14 1.23D-09 XBig12= 7.59D-13 7.98D-08. 3 vectors produced by pass 9 Test12= 2.07D-14 1.23D-09 XBig12= 5.75D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 7.75D-15 Solved reduced A of dimension 605 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4154 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7798 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624520. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.07D-14 1.23D-09 XBig12= 2.51D+02 8.14D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.07D-14 1.23D-09 XBig12= 2.31D+01 8.68D-01. 78 vectors produced by pass 2 Test12= 2.07D-14 1.23D-09 XBig12= 6.65D-01 1.47D-01. 78 vectors produced by pass 3 Test12= 2.07D-14 1.23D-09 XBig12= 1.39D-02 1.73D-02. 78 vectors produced by pass 4 Test12= 2.07D-14 1.23D-09 XBig12= 1.73D-04 1.24D-03. 78 vectors produced by pass 5 Test12= 2.07D-14 1.23D-09 XBig12= 1.67D-06 1.19D-04. 78 vectors produced by pass 6 Test12= 2.07D-14 1.23D-09 XBig12= 1.37D-08 1.16D-05. 47 vectors produced by pass 7 Test12= 2.07D-14 1.23D-09 XBig12= 1.02D-10 9.55D-07. 11 vectors produced by pass 8 Test12= 2.07D-14 1.23D-09 XBig12= 7.55D-13 7.87D-08. 3 vectors produced by pass 9 Test12= 2.07D-14 1.23D-09 XBig12= 5.63D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 607 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4181 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7798 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624520. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.07D-14 1.23D-09 XBig12= 2.51D+02 8.14D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.07D-14 1.23D-09 XBig12= 2.30D+01 8.69D-01. 78 vectors produced by pass 2 Test12= 2.07D-14 1.23D-09 XBig12= 6.64D-01 1.47D-01. 78 vectors produced by pass 3 Test12= 2.07D-14 1.23D-09 XBig12= 1.39D-02 1.74D-02. 78 vectors produced by pass 4 Test12= 2.07D-14 1.23D-09 XBig12= 1.73D-04 1.25D-03. 78 vectors produced by pass 5 Test12= 2.07D-14 1.23D-09 XBig12= 1.67D-06 1.19D-04. 78 vectors produced by pass 6 Test12= 2.07D-14 1.23D-09 XBig12= 1.36D-08 1.18D-05. 47 vectors produced by pass 7 Test12= 2.07D-14 1.23D-09 XBig12= 1.02D-10 9.47D-07. 11 vectors produced by pass 8 Test12= 2.07D-14 1.23D-09 XBig12= 7.52D-13 7.79D-08. 3 vectors produced by pass 9 Test12= 2.07D-14 1.23D-09 XBig12= 5.64D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 607 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4187 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7798 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624520. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.07D-14 1.23D-09 XBig12= 2.51D+02 8.14D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.07D-14 1.23D-09 XBig12= 2.30D+01 8.68D-01. 78 vectors produced by pass 2 Test12= 2.07D-14 1.23D-09 XBig12= 6.64D-01 1.47D-01. 78 vectors produced by pass 3 Test12= 2.07D-14 1.23D-09 XBig12= 1.39D-02 1.74D-02. 78 vectors produced by pass 4 Test12= 2.07D-14 1.23D-09 XBig12= 1.73D-04 1.25D-03. 78 vectors produced by pass 5 Test12= 2.07D-14 1.23D-09 XBig12= 1.67D-06 1.19D-04. 78 vectors produced by pass 6 Test12= 2.07D-14 1.23D-09 XBig12= 1.36D-08 1.18D-05. 47 vectors produced by pass 7 Test12= 2.07D-14 1.23D-09 XBig12= 1.02D-10 9.46D-07. 11 vectors produced by pass 8 Test12= 2.07D-14 1.23D-09 XBig12= 7.52D-13 7.79D-08. 3 vectors produced by pass 9 Test12= 2.07D-14 1.23D-09 XBig12= 5.64D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.69D-14 Solved reduced A of dimension 607 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -464.870904073667 -464.918314158208 -0.047410084541 -464.976612565430 -0.058298407222 -464.982803776585 -0.006191211154 -464.984377769720 -0.001573993135 -464.985467873572 -0.001090103852 -464.985945752190 -0.000477878618 -464.986200970441 -0.000255218252 -464.986317784229 -0.000116813788 -464.986375229447 -0.000057445218 -464.986395324959 -0.000020095512 -464.986402504159 -0.000007179200 -464.986405214299 -0.000002710140 -464.986406161302 -0.000000947003 -464.986406430204 -0.000000268902 -464.986406508875 -0.000000078672 -464.986406544322 -0.000000035446 -464.986406553050 -0.000000008729 -464.986406554593 -0.000000001543 -464.986406554890 -0.000000000297 -464.986406554930 -0.000000000040 -464.986406554924 0.000000000006 -464.986406555 22 0.4187 4.595007981830e+02 -2.376817423261e+03 8.011953306298e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094050 LenY= 3221031109 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. 0.4187 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7798 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624520. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.07D-14 1.23D-09 XBig12= 2.51D+02 8.14D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.07D-14 1.23D-09 XBig12= 2.30D+01 8.68D-01. 78 vectors produced by pass 2 Test12= 2.07D-14 1.23D-09 XBig12= 6.64D-01 1.47D-01. 78 vectors produced by pass 3 Test12= 2.07D-14 1.23D-09 XBig12= 1.39D-02 1.74D-02. 78 vectors produced by pass 4 Test12= 2.07D-14 1.23D-09 XBig12= 1.73D-04 1.25D-03. 78 vectors produced by pass 5 Test12= 2.07D-14 1.23D-09 XBig12= 1.67D-06 1.19D-04. 78 vectors produced by pass 6 Test12= 2.07D-14 1.23D-09 XBig12= 1.36D-08 1.18D-05. 47 vectors produced by pass 7 Test12= 2.07D-14 1.23D-09 XBig12= 1.02D-10 9.46D-07. 11 vectors produced by pass 8 Test12= 2.07D-14 1.23D-09 XBig12= 7.52D-13 7.79D-08. 3 vectors produced by pass 9 Test12= 2.07D-14 1.23D-09 XBig12= 5.64D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 607 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.16 Bohr**3. 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0.858501 5 0.169900e+01 0.230194 0.530042 6 0.159395e+01 0.202474 0.466213 7 0.143370e+01 0.156457 0.360255 8 0.122185e+01 0.087019 0.200369 9 0.117560e+01 0.070258 0.161776 10 0.115642e+01 0.063116 0.145330 11 0.110061e+01 0.041633 0.095863 12 0.108563e+01 0.035680 0.082157 13 0.106610e+01 0.027797 0.064004 14 0.105904e+01 0.024913 0.057364 0.100000e+01 0.000000 0.000000 0.781432e+08 7.892891 18.174053 0.111669e+07 6.047934 13.925883 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9154 -1.1110 -0.4902 2.2679 -67.5164 -70.9656 -73.3003 0.7078 -1.2113 1.8539 3.0777 -0.3715 -2.7062 0.7078 -1.2113 1.8539 -10.7449 -7.7624 -1.4142 0.6860 -1.2667 1.8062 12.0511 0.3093 -2.7075 -5.2457 -2455.8583 -563.5070 -231.2420 3.6578 -22.7790 0.3352 7.3263 -3.4127 -0.2706 -500.3730 -473.5632 -131.3596 19.9506 -3.8858 2.2064 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -464.9864066 0.418715 0. 0.03965 9.011E-9 1.169E-6 0.2220899 0.2328798 -464.7535267 -464.7525825 -464.8022061 C01 [X(C12H14)] -0.7534379 0.4379742 -0.1913703 -0.4034017 0.6790331 -0.3675229 -0.1354998 -0.3071532 0.1209367 0.0712754 0.1480692 -0.1101327 0.2598777 -0.227493 0.1286027 0.0257145 0.2745685 -0.1621473 0.0072154 -0.185657 -0.0254908 0.6205654 -0.5822152 0.2639359 0.6677314 -0.2954234 0.0578923 -0.1771723 -0.0098577 -0.1003798 -0.1145401 0.0830771 -0.0285682 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0.000000763 0.000002044 0.000000648 0.000001064 -0.000000925 0.000000806 0.000002206 0.000000522 -0.000000055 0.000001353 0.000002835 -0.000000840 -0.000000376 0.000003119 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;16;19;5;8;9;10;15;17;18;20;21;22;23;24;25;26/rA:26nC0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9486,.0178,-.2206;1.6912,1.1335,-.5947;1.4733,-1.0635,.2806;3.07,1.0343,-.376;1.2485,2.0372,-1.0267;2.8312,-1.2221,.5287;3.6323,-.1253,.1795;3.7192,1.8718,-.6435;3.2773,-2.1257,.9537;4.7136,-.1759,.3347;-1.0217,.1454,-.4068;-1.2683,1.0552,.8199;-2.8643,.2413,-.4981;-1.356,-1.3525,-.2609;-.7787,.5742,-1.3841;-2.7963,1.1703,.6988;-.9077,.5712,1.7408;-.7429,2.0155,.7266;-2.8926,-1.2487,-.2511;-3.2812,.6216,-1.4377;-.9597,-1.9165,-1.117;-.8913,-1.7666,.6497;-3.1338,2.1888,.4618;-3.3683,.8171,1.572;-3.3634,-1.5296,.7041;-3.3809,-1.8172,-1.0539; Gaussian 16 GINC-N6033 ZW519 G-TS-benzyne-fo_tight_redo ES64L-G16RevC.02 72 C1[X(C12H14)] 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;16;19;5;8;9;10;15;17;18;20;21;22;23;24;25;26/rA:26nC0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9486,.0178,-.2206;1.6912,1.1335,-.5947;1.4733,-1.0635,.2806;3.07,1.0343,-.376;1.2485,2.0372,-1.0267;2.8312,-1.2221,.5287;3.6323,-.1253,.1795;3.7192,1.8718,-.6434;3.2773,-2.1257,.9537;4.7136,-.1759,.3347;-1.0217,.1454,-.4068;-1.2683,1.0552,.8199;-2.8643,.2413,-.4981;-1.356,-1.3525,-.2609;-.7787,.5742,-1.3841;-2.7963,1.1703,.6988;-.9077,.5712,1.7408;-.7429,2.0155,.7266;-2.8926,-1.2487,-.2511;-3.2812,.6216,-1.4377;-.9597,-1.9165,-1.117;-.8913,-1.7666,.6497;-3.1338,2.1888,.4618;-3.3683,.8171,1.572;-3.3634,-1.5296,.7041;-3.3809,-1.8172,-1.0539; G-TS-benzyne-fo_tight_redo 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 12 12 12 12 1 12 12 1 1 1 12 12 12 12 1 12 1 1 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 0 0 0 0 1 0 1 1 0 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9697240.1.houk_pod_xgold.q/Gau-15575.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 1 1 1 2 2 3 4 4 6 6 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 19 19 2 3 11 4 5 6 7 8 7 9 10 12 14 15 16 17 18 16 19 20 19 21 22 23 24 25 26 1.3914 1.3022 1.9831 1.3996 1.0952 1.3895 1.4034 1.0929 1.4024 1.0936 1.0935 1.5471 1.5416 1.0946 1.5371 1.101 1.0986 1.5167 1.5105 1.0961 1.5401 1.0991 1.1031 1.0989 1.102 1.1014 1.0982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 12 12 14 11 11 11 16 16 17 16 16 19 11 11 11 19 19 21 12 12 12 13 13 23 13 13 13 14 14 25 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 14 15 14 15 15 16 17 18 17 18 18 19 20 20 19 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 123.6563 116.9631 119.3323 115.274 123.5059 121.2194 123.8707 121.0091 119.5155 119.4753 115.1195 124.2195 120.6578 121.0581 119.3816 119.5587 96.9922 98.2847 83.5965 117.5051 120.8586 120.8842 98.0498 110.6361 111.7473 115.1101 113.7834 107.3758 118.4255 118.755 118.3775 98.7132 110.287 110.5822 113.532 116.1269 107.3644 93.49 113.0623 115.4417 112.5663 113.9322 107.9747 92.6807 113.6661 113.5407 114.5095 113.8353 108.1685 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 3 3 11 11 2 11 2 2 2 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 1 1 1 14 14 14 15 15 15 1 1 1 12 12 12 15 15 15 11 11 11 17 17 17 18 18 18 19 19 19 20 20 20 16 16 16 20 20 20 11 11 11 21 21 21 22 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 2 2 2 3 3 11 11 11 11 11 11 4 4 4 4 6 6 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 4 5 4 5 6 6 12 14 15 12 14 15 7 8 7 8 7 9 6 10 6 10 4 10 4 10 16 17 18 16 17 18 16 17 18 19 21 22 19 21 22 19 21 22 13 23 24 13 23 24 13 23 24 12 23 24 12 23 24 14 25 26 14 25 26 13 25 26 13 25 26 13 25 26 -1.0213 179.2674 176.4272 -3.2841 1.4582 -175.9331 -75.0315 165.7558 45.3825 102.5324 -16.6803 -137.0536 0.2029 -179.9111 179.9214 -0.1926 -0.9406 179.7038 0.2003 179.7252 -179.6857 -0.1609 0.1219 -179.4021 179.5025 -0.0215 -179.9836 -59.2379 60.3521 -76.8318 43.9138 163.5038 93.3193 -145.9351 -26.3451 174.1975 -66.64 51.9601 71.8107 -169.0268 -50.4268 -98.3378 20.8248 139.4248 2.5102 -113.838 121.1347 -114.836 128.8157 3.7884 120.6261 4.2779 -120.7494 83.6498 -159.5845 -36.214 -120.3613 -3.5956 119.7749 -88.6501 29.641 153.8547 115.2696 -126.4393 -2.2256 4.0001 -113.5799 121.2457 -112.7005 129.7195 4.5451 122.1189 4.5388 -120.6356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.16204 0.00016 0.00189 0.00388 0.00928 0.01183 0.01771 0.01791 0.01869 0.01905 0.02191 0.02479 0.02671 0.02774 0.03023 0.03204 0.03754 0.03835 0.03909 0.03986 0.04477 0.04518 0.04864 0.05358 0.05923 0.06035 0.06154 0.06331 0.06679 0.07211 0.07810 0.08328 0.09096 0.09681 0.10841 0.11143 0.11211 0.11582 0.11860 0.12024 0.13388 0.14029 0.18587 0.19146 0.19664 0.22082 0.23661 0.25817 0.27029 0.28116 0.29143 0.30226 0.31803 0.33643 0.33701 0.33914 0.34136 0.34452 0.34524 0.34627 0.34686 0.35237 0.35361 0.35456 0.35901 0.36163 0.36372 0.41774 0.42580 0.49248 0.51411 0.59105 R3 D60 D30 D54 D39 1 0.54691 -0.21137 -0.20666 0.20191 0.19828 R2 A1 D31 D61 D41 Angle between quadratic step and forces= 85.51 degrees. 1 2 0.00000189 0.00000000 0.00000000 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 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 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 2.62942 2.46082 3.74759 2.64477 2.06961 2.62574 2.65199 2.06536 2.65013 2.06665 2.06648 2.92352 2.91321 2.06840 2.90474 2.08067 2.07604 2.86608 2.85447 2.07128 2.91038 2.07700 2.08449 2.07659 2.08241 2.08125 2.07539 2.15821 2.04139 2.08274 2.01191 2.15558 2.11568 2.16195 2.11201 2.08594 2.08524 2.00921 2.16804 2.10588 2.11286 2.08360 2.08669 1.69283 1.71539 1.45903 2.05085 2.10938 2.10983 1.71129 1.93096 1.95036 2.00905 1.98589 1.87406 2.06692 2.07267 2.06608 1.72287 1.92487 1.93002 1.98151 2.02680 1.87386 1.63171 1.97331 2.01484 1.96465 1.98849 1.88451 1.61758 1.98385 1.98166 1.99857 1.98680 1.88790 -0.01783 3.12881 3.07923 -0.05732 0.02545 -3.07061 -1.30955 2.89299 0.79207 1.78953 -0.29113 -2.39204 0.00354 -3.14004 3.14022 -0.00336 -0.01642 3.13642 0.00350 3.13680 -3.13611 -0.00281 0.00213 -3.13116 3.13291 -0.00037 -3.14131 -1.03390 1.05334 -1.34097 0.76644 2.85368 1.62873 -2.54705 -0.45981 3.04032 -1.16309 0.90687 1.25333 -2.95007 -0.88011 -1.71632 0.36346 2.43342 0.04381 -1.98685 2.11420 -2.00427 2.24826 0.06612 2.10532 0.07466 -2.10747 1.45996 -2.78528 -0.63205 -2.10070 -0.06276 2.09047 -1.54724 0.51733 2.68527 2.01183 -2.20678 -0.03884 0.06982 -1.98234 2.11614 -1.96699 2.26403 0.07933 2.13138 0.07922 -2.10549 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.62942 2.46082 3.74759 2.64477 2.06961 2.62574 2.65199 2.06536 2.65013 2.06665 2.06648 2.92352 2.91321 2.06840 2.90474 2.08067 2.07604 2.86608 2.85447 2.07128 2.91038 2.07700 2.08449 2.07659 2.08241 2.08125 2.07539 2.15821 2.04139 2.08274 2.01191 2.15558 2.11568 2.16195 2.11201 2.08594 2.08524 2.00921 2.16804 2.10588 2.11286 2.08360 2.08669 1.69283 1.71539 1.45903 2.05085 2.10938 2.10983 1.71129 1.93096 1.95036 2.00905 1.98589 1.87406 2.06692 2.07266 2.06608 1.72287 1.92487 1.93002 1.98151 2.02680 1.87386 1.63171 1.97331 2.01484 1.96465 1.98849 1.88451 1.61758 1.98385 1.98166 1.99857 1.98680 1.88790 -0.01783 3.12881 3.07923 -0.05732 0.02545 -3.07061 -1.30954 2.89299 0.79208 1.78953 -0.29112 -2.39203 0.00354 -3.14004 3.14022 -0.00336 -0.01642 3.13642 0.00350 3.13680 -3.13611 -0.00281 0.00213 -3.13116 3.13291 -0.00037 -3.14130 -1.03390 1.05334 -1.34097 0.76644 2.85368 1.62873 -2.54705 -0.45981 3.04032 -1.16308 0.90688 1.25333 -2.95007 -0.88011 -1.71632 0.36346 2.43342 0.04381 -1.98685 2.11420 -2.00427 2.24826 0.06612 2.10532 0.07466 -2.10748 1.45997 -2.78527 -0.63205 -2.10070 -0.06275 2.09047 -1.54723 0.51733 2.68527 2.01184 -2.20678 -0.03884 0.06981 -1.98235 2.11613 -1.96700 2.26403 0.07932 2.13137 0.07922 -2.10549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000008 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.332107e-14 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 1 1 1 2 2 3 4 4 6 6 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 19 19 2 3 11 4 5 6 7 8 7 9 10 12 14 15 16 17 18 16 19 20 19 21 22 23 24 25 26 1.3914 1.3022 1.9831 1.3996 1.0952 1.3895 1.4034 1.0929 1.4024 1.0936 1.0935 1.5471 1.5416 1.0946 1.5371 1.101 1.0986 1.5167 1.5105 1.0961 1.5401 1.0991 1.1031 1.0989 1.102 1.1014 1.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 4 1 2 2 7 3 3 7 4 4 6 1 1 1 12 12 14 11 11 11 16 16 17 16 16 19 11 11 11 19 19 21 12 12 12 13 13 23 13 13 13 14 14 25 1 1 1 2 2 2 3 4 4 4 6 6 6 7 7 7 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 19 19 19 19 19 19 3 11 11 4 5 5 6 7 8 8 7 9 9 6 10 10 12 14 15 14 15 15 16 17 18 17 18 18 19 20 20 19 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 123.6563 116.9631 119.3323 115.274 123.5059 121.2194 123.8707 121.0091 119.5155 119.4753 115.1195 124.2195 120.6578 121.0581 119.3816 119.5587 96.9922 98.2847 83.5965 117.5051 120.8586 120.8842 98.0498 110.6361 111.7473 115.1101 113.7834 107.3758 118.4255 118.755 118.3775 98.7132 110.287 110.5822 113.532 116.1269 107.3644 93.49 113.0623 115.4417 112.5663 113.9322 107.9747 92.6807 113.6661 113.5407 114.5095 113.8353 108.1685 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3 3 11 11 2 11 2 2 2 3 3 3 1 1 5 5 1 1 2 2 8 8 3 3 9 9 1 1 1 14 14 14 15 15 15 1 1 1 12 12 12 15 15 15 11 11 11 17 17 17 18 18 18 19 19 19 20 20 20 16 16 16 20 20 20 11 11 11 21 21 21 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 2 2 2 3 3 11 11 11 11 11 11 4 4 4 4 6 6 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 4 5 4 5 6 6 12 14 15 12 14 15 7 8 7 8 7 9 6 10 6 10 4 10 4 10 16 17 18 16 17 18 16 17 18 19 21 22 19 21 22 19 21 22 13 23 24 13 23 24 13 23 24 12 23 24 12 23 24 14 25 26 14 25 26 13 25 26 13 25 26 13 25 -1.0213 179.2674 176.4272 -3.2841 1.4582 -175.9331 -75.0315 165.7558 45.3825 102.5324 -16.6803 -137.0536 0.2029 -179.9111 179.9214 -0.1926 -0.9406 179.7038 0.2003 179.7252 -179.6857 -0.1609 0.1219 -179.4021 179.5025 -0.0215 -179.9836 -59.2379 60.3521 -76.8318 43.9138 163.5038 93.3193 -145.9351 -26.3451 174.1975 -66.64 51.9601 71.8107 -169.0268 -50.4268 -98.3378 20.8248 139.4248 2.5102 -113.838 121.1347 -114.836 128.8157 3.7884 120.6261 4.2779 -120.7494 83.6498 -159.5845 -36.214 -120.3613 -3.5956 119.7749 -88.6501 29.641 153.8547 115.2696 -126.4393 -2.2256 4.0001 -113.5799 121.2457 -112.7005 129.7195 4.5451 122.1189 4.5388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 250 A 238 A 238 398 250 43 43 651.1529094419 26 26 26 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 -0.0180215489 0.000000 1.391427 0.000000 1.302210 2.374910 0.000000 2.357472 1.399553 2.716821 0.000000 2.194982 1.095191 3.372572 2.178789 0.000000 2.375549 2.847894 1.389480 2.442714 3.943078 0.000000 2.717171 2.439654 2.356212 1.403375 3.437178 1.402390 0.000000 3.360437 2.158806 3.809730 1.092942 2.505701 3.425645 2.161804 0.000000 3.375876 3.941483 2.199040 3.434578 5.036670 1.093626 2.174122 4.327371 0.000000 3.810680 3.422463 3.360098 2.161283 4.331094 2.162309 1.093536 2.477671 2.499520 0.000000 1.983141 2.893309 2.856355 4.187213 3.019496 4.194042 4.698585 5.051003 5.048759 5.791932 0.000000 2.659550 3.281079 3.506557 4.500104 3.272407 4.698602 5.081311 5.261472 5.549647 6.126507 1.547060 0.000000 3.829497 4.643039 4.596045 5.988281 4.518891 5.969494 6.542149 6.783986 6.740162 7.634942 1.847383 2.224154 0.000000 2.681498 3.946719 2.895132 5.029826 4.342831 4.263028 5.155897 6.024963 4.851902 6.211218 1.541602 2.640606 2.207081 0.000000 2.155623 2.652567 3.244175 4.005006 2.525413 4.462842 4.731908 4.739546 5.404226 5.803617 1.094551 2.308361 2.290350 2.303658 0.000000 4.024623 4.670325 4.836747 5.965471 4.482154 6.117309 6.578416 6.689209 6.915011 7.638298 2.328551 1.537124 1.516667 3.059390 2.960504 0.000000 2.756580 3.538974 3.236241 4.529523 3.802283 4.320220 4.851218 5.365056 5.040538 5.842433 2.192334 1.101042 2.991606 2.812178 3.127496 2.238626 0.000000 2.783694 2.906614 3.819762 4.088563 2.653356 4.826551 4.901532 4.669881 5.776090 5.893158 2.204483 1.098594 3.024596 3.562919 2.556080 2.220737 1.772474 0.000000 4.044677 5.177200 4.402045 6.385883 5.342983 5.776744 6.634884 7.321684 6.347327 7.703768 2.338334 3.015509 1.510519 1.540108 3.012474 2.600579 3.349552 4.028889 0.000000 4.442628 5.069244 5.328921 6.452517 4.763541 6.680399 7.139321 7.155384 7.502032 8.227650 2.528840 3.055605 1.096076 2.998008 2.503537 2.258558 3.967238 3.615292 2.248740 0.000000 2.861265 4.074615 2.932688 5.049242 4.529538 4.190693 5.096677 6.038894 4.720607 6.109317 2.181632 3.560597 2.943886 1.099101 2.511528 4.024734 3.789230 4.348171 2.220730 3.454550 0.000000 2.706821 4.077785 2.494408 4.958728 4.675345 3.764092 4.835114 6.013945 4.195111 5.834791 2.188356 2.851989 3.040029 1.103064 3.102985 3.500976 2.579953 3.785829 2.254969 3.971459 1.774383 0.000000 4.673874 5.050816 5.642355 6.365703 4.630741 6.871754 7.156542 6.948826 7.743396 8.196996 3.064548 2.212163 2.187918 4.027880 3.400151 1.098887 3.034520 2.411814 3.518922 2.467015 4.906436 4.550812 0.000000 4.742082 5.512956 5.352100 6.730003 5.436641 6.609117 7.199706 7.500207 7.294264 8.236141 3.142169 2.243304 2.206935 3.480739 3.937414 1.101966 2.478633 3.007283 2.795905 3.017291 4.528126 3.696115 1.780243 0.000000 4.673619 5.858969 4.877536 7.009169 6.081773 6.204732 7.154544 7.971757 6.672114 8.197996 3.085969 3.329315 2.197774 2.234328 3.932829 2.758824 3.393960 4.408577 1.101352 3.036707 3.040319 2.484023 3.733391 2.502015 0.000000 4.775596 5.885868 5.090453 7.085522 6.024039 6.438149 7.319111 8.011813 6.961193 8.375173 3.136297 4.028029 2.193849 2.223763 3.549560 3.512655 4.430764 4.981854 1.098249 2.470763 2.424065 3.017148 4.290261 3.719462 1.781414 0.000000 C12H14 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;6;7;11;12;13;14;16;19;5;8;9;10;15;17;18;20;21;22;23;24;25;26/rA:26nC0C0C0C0H0C0C0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9387,-.0158,-.22;-1.6811,-1.1295,-.6;-1.4637,1.0632,.286;-3.06,-1.0313,-.382;-1.2381,-2.0313,-1.0361;-2.8218,1.2207,.5337;-3.6227,.1257,.1786;-3.7091,-1.8675,-.654;-3.2682,2.1223,.9627;-4.7042,.1756,.3331;1.0317,-.1426,-.4052;1.2772,-1.0583,.8173;2.8744,-.2382,-.4955;1.366,1.3545,-.2519;.7895,-.5667,-1.3847;2.8053,-1.1729,.6969;.9159,-.5787,1.7402;.7518,-2.0181,.7189;2.9026,1.2505,-.2413;3.292,-.614,-1.4366;.9705,1.9227,-1.1055;.9006,1.7643,.6604;3.143,-2.1904,.4553;3.3767,-.8239,1.5722;3.3727,1.5269,.7156;3.3917,1.8228,-1.041; 2.3550144 0.5375613 0.4771407 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= 249 249 249 249 249 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -464.986406554938 -464.986406555 1 0.4187 4.595007983900e+02 -2.376817421143e+03 8.011953283052e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094050 LenY= 3221031109 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. 0.4187 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7798 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624520. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.07D-14 1.23D-09 XBig12= 2.51D+02 8.14D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.07D-14 1.23D-09 XBig12= 2.30D+01 8.68D-01. 78 vectors produced by pass 2 Test12= 2.07D-14 1.23D-09 XBig12= 6.64D-01 1.47D-01. 78 vectors produced by pass 3 Test12= 2.07D-14 1.23D-09 XBig12= 1.39D-02 1.74D-02. 78 vectors produced by pass 4 Test12= 2.07D-14 1.23D-09 XBig12= 1.73D-04 1.25D-03. 78 vectors produced by pass 5 Test12= 2.07D-14 1.23D-09 XBig12= 1.67D-06 1.19D-04. 78 vectors produced by pass 6 Test12= 2.07D-14 1.23D-09 XBig12= 1.36D-08 1.18D-05. 47 vectors produced by pass 7 Test12= 2.07D-14 1.23D-09 XBig12= 1.02D-10 9.46D-07. 11 vectors produced by pass 8 Test12= 2.07D-14 1.23D-09 XBig12= 7.52D-13 7.79D-08. 3 vectors produced by pass 9 Test12= 2.07D-14 1.23D-09 XBig12= 5.64D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 607 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.827 -14.092 122.767 -11.437 13.010 86.895 213.123 -19.396 152.803 -16.890 24.004 108.868 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 C C C C H C C H H H C C C C H C H H C H H H H H H H 13 13 13 13 1 13 13 1 1 1 13 13 13 13 1 13 1 1 13 1 1 1 1 1 1 1 0.17354 -0.05082 -0.34385 0.02349 0.00246 -0.00660 -0.03268 -0.00033 -0.00291 -0.00184 0.01405 0.06268 0.16034 0.07278 0.01657 -0.02290 -0.00033 -0.00010 -0.02007 -0.00407 -0.00032 -0.00003 0.00037 0.00305 0.00263 0.00045 97.54338 -28.56697 -193.27537 13.20547 5.49411 -3.71204 -18.36964 -0.74401 -6.50723 -4.10589 7.89890 35.23023 90.12394 40.90658 37.03281 -12.87126 -0.73253 -0.21700 -11.28323 -9.10375 -0.72285 -0.05720 0.81978 6.81510 5.88707 1.00970 34.80591 -10.19340 -68.96546 4.71204 1.96044 -1.32455 -6.55474 -0.26548 -2.32194 -1.46508 2.81853 12.57102 32.15846 14.59649 13.21423 -4.59279 -0.26139 -0.07743 -4.02614 -3.24844 -0.25793 -0.02041 0.29252 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