Gaussian 16 GINC-N7004 ZW519 A-TS-cyclooctyne-fo_tight_redo ES64L-G16RevC.02 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 39 39 230 (5D, 7F) def2SVP 78 78 78 78 78 78 78 78 78 78 78 C1[X(C10H18)] C1[X(C10H18)] C1[X(C10H18)] C1[X(C10H18)] C1[X(C10H18)] C1[X(C10H18)] C1[X(C10H18)] C1[X(C10H18)] C1[X(C10H18)] C1[X(C10H18)] C1[X(C10H18)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7513,-.0494,-.2286;.556,1.4353,-.1744;-.006,-1.0389,-.3623;-.8898,1.8474,-.451;.8782,1.7948,.8205;1.2328,1.9179,-.9002;-1.1798,-1.8981,-.406;-1.9573,1.3012,.5213;-.9259,2.9486,-.4325;-1.1493,1.555,-1.4828;-2.323,-1.3236,.4511;-1.5117,-2.0021,-1.4542;-.951,-2.9234,-.0615;-2.8032,.0858,.08;-1.4938,1.0877,1.5008;-2.6687,2.1201,.7114;-3.1773,-2.017,.3748;-2.0111,-1.3331,1.5093;-2.9795,.1384,-1.0096;-3.7975,.2023,.5405;2.3991,-.5074,.0651;2.5985,-1.4277,-.4858;3.0631,.3233,-.2924;2.4426,-.636,1.1508;4.7061,-.0982,.267;5.1439,.1674,-.702;4.829,.6691,1.0392;4.957,-1.1094,.6001; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9649749.1.houk_pod_xgold.q/Gau-19111.inp" -scrdir="/work/9649749.1.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 A-TS-cyclooctyne-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 27 28 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 R28 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 23 25 25 25 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 23 24 25 26 27 28 1.4984 1.2532 1.7353 1.5287 1.1058 1.1035 1.4554 1.5437 1.102 1.1034 1.54 1.1044 1.1055 1.5451 1.1045 1.1013 1.5344 1.1029 1.1033 1.105 1.102 1.0909 1.122 1.0941 1.7861 1.096 1.0955 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 23 21 23 23 23 26 26 27 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 23 25 25 25 25 25 25 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 23 24 23 24 24 25 26 27 28 27 28 28 135.0282 112.2815 112.5466 112.5721 108.463 109.2424 110.5332 110.0705 105.7138 163.0898 116.4032 107.2981 108.6754 108.6879 109.4229 105.8296 111.2076 109.0531 111.7882 109.8949 109.0426 105.7032 118.4918 109.6766 106.9954 109.3266 106.2986 105.1702 116.1291 107.5729 108.7057 108.566 109.1675 106.2525 118.8244 109.3595 106.9414 109.3963 106.1685 105.2515 108.1034 108.2179 103.6883 110.8298 113.2465 112.3102 105.659 91.9106 99.127 121.6401 114.1225 113.6862 114.0197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 21 21 21 2 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 22 24 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 23 23 23 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 25 25 25 4 5 6 4 5 6 7 7 22 23 24 22 23 24 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 25 25 25 26 27 28 -5.5995 117.033 -128.1974 179.2231 -58.1444 56.6252 -17.6153 157.5528 -149.7946 -29.6984 89.7408 33.8941 153.9903 -86.5705 60.4129 -177.6295 -63.6229 -61.0486 60.909 174.9156 -177.456 -55.4984 58.5083 -21.9685 99.376 -144.1096 -100.6319 25.8096 139.3817 138.1446 -95.4139 18.1582 23.019 149.4605 -96.9674 58.1317 179.9582 -65.3855 -62.7193 59.1072 173.7635 -178.1493 -56.3228 58.3335 92.3012 -34.2215 -147.7059 -34.3077 -160.8304 85.6852 -147.354 86.1233 -27.361 -77.7949 48.7103 161.8172 160.9061 -72.5888 40.5182 45.482 171.9872 -74.9058 171.4382 -70.1876 57.5883 135.6825 -109.5133 16.1655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 240 A 230 A 376 240 527.0090657707 28 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 10 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.28931 0.00080 0.00109 0.00172 0.00197 0.00199 0.00326 0.00444 0.01211 0.01608 0.02232 0.02592 0.03171 0.03461 0.03562 0.03681 0.03810 0.03817 0.03912 0.04141 0.04376 0.04551 0.04989 0.05248 0.05295 0.05628 0.05991 0.06248 0.06652 0.07390 0.07600 0.07684 0.07777 0.07934 0.08091 0.08119 0.08226 0.08383 0.08537 0.08881 0.09270 0.10145 0.10645 0.11207 0.11431 0.11921 0.14116 0.16370 0.17821 0.18379 0.20755 0.22522 0.26993 0.27308 0.28159 0.28885 0.29340 0.31604 0.32417 0.32885 0.32967 0.33151 0.33248 0.33435 0.33480 0.33533 0.33618 0.33766 0.33860 0.34095 0.35956 0.36073 0.36211 0.36244 0.36991 0.38069 0.39974 0.76333 2.220446049e-16 0.00000000e+00 Linear search 1 0.00000044 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.83303 2.37999 3.55254 2.88990 2.08992 2.08634 2.75844 2.91583 2.08296 2.08512 2.90694 2.08720 2.08850 2.91541 2.08724 2.08126 2.89731 2.08402 2.08507 2.08831 2.08271 2.05059 2.05786 2.05827 4.34312 2.06852 2.06902 2.06860 2.33280 1.86630 2.08408 1.97788 1.89984 1.91114 1.91815 1.91179 1.83992 2.82142 2.02991 1.87133 1.89822 1.89539 1.91304 1.84701 1.95557 1.90643 1.94048 1.91323 1.89901 1.84585 2.06713 1.91373 1.86931 1.90701 1.85539 1.83643 2.02968 1.87625 1.89845 1.89132 1.90591 1.85433 2.07205 1.90797 1.86674 1.90944 1.85485 1.83767 1.74884 1.64361 1.64796 2.06643 2.06344 2.09208 1.21253 1.54799 1.57642 2.30089 1.99386 1.99292 1.99389 -0.13675 2.00324 -2.27684 3.00621 -1.13699 0.86612 -0.19240 2.94769 3.03944 -1.15207 0.94978 -0.10101 1.99066 -2.19068 1.10218 -3.05670 -1.06697 -1.02763 1.09667 3.08641 -3.04129 -0.91698 1.07275 -0.50891 1.61452 -2.63819 -1.77159 0.43241 2.41637 2.40005 -1.67913 0.30483 0.38992 2.59393 -1.70530 1.06415 -3.09639 -1.09546 -1.05539 1.06726 3.06819 -3.06624 -0.94358 1.05734 1.56774 -0.63846 -2.61972 -0.63949 -2.84569 1.45623 -2.61306 1.46392 -0.51734 -1.34086 0.86464 2.84053 2.82767 -1.25002 0.72587 0.81489 3.02039 -1.28691 3.04003 -1.42866 1.33784 2.15100 -2.13834 0.02211 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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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1.83992 2.82142 2.02991 1.87133 1.89822 1.89539 1.91304 1.84701 1.95557 1.90643 1.94048 1.91323 1.89901 1.84585 2.06713 1.91373 1.86931 1.90701 1.85539 1.83643 2.02968 1.87625 1.89845 1.89132 1.90591 1.85433 2.07205 1.90797 1.86674 1.90944 1.85485 1.83767 1.74884 1.64361 1.64796 2.06643 2.06344 2.09208 1.21253 1.54799 1.57642 2.30089 1.99386 1.99292 1.99389 -0.13675 2.00324 -2.27684 3.00621 -1.13698 0.86612 -0.19240 2.94769 3.03944 -1.15207 0.94978 -0.10101 1.99066 -2.19068 1.10218 -3.05670 -1.06697 -1.02763 1.09667 3.08641 -3.04129 -0.91698 1.07275 -0.50891 1.61452 -2.63819 -1.77159 0.43241 2.41637 2.40005 -1.67913 0.30483 0.38992 2.59393 -1.70530 1.06415 -3.09639 -1.09546 -1.05539 1.06727 3.06819 -3.06624 -0.94358 1.05735 1.56774 -0.63846 -2.61972 -0.63949 -2.84569 1.45623 -2.61306 1.46392 -0.51734 -1.34086 0.86464 2.84053 2.82767 -1.25002 0.72587 0.81489 3.02039 -1.28691 3.04003 -1.42866 1.33784 2.15100 -2.13834 0.02211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000003 0.000000 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.534320e-15 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 23 25 25 25 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 23 24 25 26 27 28 1.4992 1.2594 1.8799 1.5293 1.1059 1.104 1.4597 1.543 1.1023 1.1034 1.5383 1.1045 1.1052 1.5428 1.1045 1.1014 1.5332 1.1028 1.1034 1.1051 1.1021 1.0851 1.089 1.0892 2.2983 1.0946 1.0949 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 23 21 23 23 23 26 26 27 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 23 25 25 25 25 25 25 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 23 24 23 24 24 25 26 27 28 27 28 28 133.6596 106.9314 119.4089 113.3243 108.8529 109.5 109.9022 109.5377 105.4197 161.6555 116.3051 107.2196 108.76 108.5981 109.6093 105.8256 112.0459 109.2304 111.1812 109.6199 108.8051 105.7594 118.4379 109.6484 107.1035 109.2634 106.3063 105.2195 116.2922 107.5014 108.7732 108.3648 109.2005 106.2453 118.7199 109.3188 106.9562 109.403 106.275 105.2909 100.201 94.1717 94.4213 118.3979 118.2262 119.8671 69.4728 88.6933 90.3223 131.831 114.24 114.1857 114.2413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 21 21 21 2 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 22 24 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 23 23 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 25 25 4 5 6 4 5 6 7 7 22 23 24 22 23 24 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 25 25 25 26 27 -7.8352 114.7771 -130.4531 172.2432 -65.1444 49.6253 -11.0234 168.8905 174.1472 -66.0089 54.4183 -5.7877 114.0563 -125.5166 63.1502 -175.1363 -61.1328 -58.8789 62.8347 176.8382 -174.2528 -52.5393 61.4643 -29.1587 92.5053 -151.157 -101.5049 24.7753 138.4478 137.5129 -96.2069 17.4656 22.341 148.6212 -97.7063 60.9711 -177.4099 -62.7651 -60.4692 61.1498 175.7946 -175.6824 -54.0634 60.5814 89.825 -36.5809 -150.0992 -36.6399 -163.0457 83.436 -149.7175 83.8766 -29.6416 -76.8254 49.5403 162.7502 162.0136 -71.6207 41.5891 46.6898 173.0555 -73.7347 174.1808 -81.856 76.6523 123.2431 -122.5179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0195528018 0 0 0 0 0 0 0 0 0 0 0 0 0 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4.903778 5.981384 6.692100 1.085128 0.000000 2.240049 2.776578 3.162064 4.152153 3.198798 2.422519 4.568608 5.200748 4.732931 4.258115 5.585557 4.882104 4.998309 5.794378 5.135312 6.126002 6.562818 5.673506 5.894057 6.857285 1.088974 1.867446 0.000000 2.244133 2.680684 3.230429 4.168461 2.442347 2.846957 4.621492 4.824252 4.732823 4.700853 5.289708 5.308148 4.952939 5.596113 4.366343 5.724547 6.323595 5.010681 6.040220 6.528643 1.089187 1.865960 1.885078 0.000000 4.043980 4.626677 4.845877 6.134441 4.578098 4.367190 6.185821 6.987292 6.645543 6.437103 7.184588 6.694611 6.304011 7.632141 6.629066 7.908472 8.134514 6.998139 7.918809 8.631752 2.170890 2.366506 2.298282 2.295109 0.000000 4.458862 5.187416 5.109784 6.631470 5.334448 4.848845 6.369205 7.546699 7.196404 6.765596 7.537291 6.739937 6.422184 8.048078 7.298959 8.507618 8.423679 7.469044 8.217637 9.090050 2.653085 2.595211 2.523002 3.132613 1.094612 0.000000 4.400816 4.633013 5.390340 6.143831 4.484900 4.195703 6.805815 7.123062 6.480089 6.506979 7.697475 7.291851 7.060965 7.952095 6.784261 7.948410 8.706431 7.515189 8.225975 8.938630 2.671251 3.205808 2.551307 2.548829 1.094878 1.838754 0.000000 4.460823 5.137496 5.151283 6.640589 4.928575 5.068283 6.406130 7.297904 7.195332 7.044791 7.325741 7.046722 6.387939 7.909283 6.792652 8.229410 8.242842 6.991143 8.319629 8.850049 2.654438 2.596059 3.136265 2.520780 1.094655 1.838003 1.838803 0.000000 C10H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7562,-.0217,-.171;.4772,1.4504,-.1181;.0288,-1.0399,-.3133;-.9713,1.8047,-.4569;.7306,1.826,.8908;1.1578,1.9795,-.8078;-1.1459,-1.901,-.4093;-2.0509,1.2571,.4999;-1.0426,2.9045,-.4749;-1.1863,1.4723,-1.4869;-2.318,-1.3751,.4369;-1.4563,-1.9764,-1.4666;-.9116,-2.9331,-.0909;-2.8537,.0129,.0668;-1.6079,1.0766,1.4954;-2.7868,2.0622,.6526;-3.1433,-2.1012,.3479;-2.0183,-1.3771,1.4988;-3.0375,.0572,-1.0221;-3.8491,.0943,.533;2.6129,-.2347,.0323;2.6774,-1.3165,.0869;2.8523,.2514,-.9122;2.6612,.3318,.9614;4.7722,-.2287,.2564;5.1246,-.8018,-.607;5.0545,.8291,.2393;4.9365,-.7222,1.2196; 2.1201771 0.6409803 0.5211594 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= 240 240 240 240 240 MxSgAt= 28 MxSgA2= 28. 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= 240 240 240 240 240 MxSgAt= 28 MxSgA2= 28. 1 0.8740 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8450 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1430478780. 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= 26565 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.71D-14 1.15D-09 XBig12= 1.42D+02 5.98D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.71D-14 1.15D-09 XBig12= 8.13D+00 5.81D-01. 84 vectors produced by pass 2 Test12= 1.71D-14 1.15D-09 XBig12= 3.31D-01 1.13D-01. 84 vectors produced by pass 3 Test12= 1.71D-14 1.15D-09 XBig12= 5.64D-03 8.01D-03. 84 vectors produced by pass 4 Test12= 1.71D-14 1.15D-09 XBig12= 5.84D-05 7.03D-04. 84 vectors produced by pass 5 Test12= 1.71D-14 1.15D-09 XBig12= 4.39D-07 6.81D-05. 84 vectors produced by pass 6 Test12= 1.71D-14 1.15D-09 XBig12= 3.44D-09 4.39D-06. 32 vectors produced by pass 7 Test12= 1.71D-14 1.15D-09 XBig12= 2.25D-11 3.43D-07. 5 vectors produced by pass 8 Test12= 1.71D-14 1.15D-09 XBig12= 1.56D-13 3.67D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.15D-09 XBig12= 1.10D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 627 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.877 12.774 111.753 4.473 1.632 86.252 146.577 16.038 119.772 5.571 2.770 102.192 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C H H C C H H C H H C H H H H H H C H H H C H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 1 1 1 13 1 1 1 0.13238 -0.08042 -0.22056 0.00415 0.00213 0.00204 0.02944 -0.00025 0.00017 -0.00008 -0.04864 -0.00349 -0.01911 0.00027 -0.00009 -0.00051 -0.00127 0.00053 -0.00005 0.00007 0.00353 0.00148 0.00261 0.00365 0.41654 -0.00899 -0.00932 -0.00918 74.40988 -45.20314 -123.97345 2.33421 4.76821 4.55112 16.54539 -0.13873 0.37321 -0.18925 -27.34036 -7.79167 -42.71038 0.15200 -0.19323 -1.13477 -2.83332 1.19064 -0.11715 0.16252 1.98441 3.29744 5.83428 8.16315 234.13399 -20.09692 -20.82431 -20.51220 26.55129 -16.12961 -44.23681 0.83291 1.70142 1.62395 5.90381 -0.04950 0.13317 -0.06753 -9.75572 -2.78026 -15.24012 0.05424 -0.06895 -0.40491 -1.01100 0.42485 -0.04180 0.05799 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-0.008777 -0.008364 0.006244 -0.027229 0.062388 -0.035013 0.3196 0.944 0.0823 0.4346 -0.2232 0.8725 0.842 -0.2431 -0.4816 -0.1381 0.0632 0.0749 -18.532 8.482 10.05 -6.613 3.027 3.586 -6.182 2.829 3.352 1 C 13 -0.0018 0.998 0.0629 -0.1469 -0.0624 0.9872 0.9892 -0.0075 0.1467 -0.0835 0.0409 0.0426 -11.209 5.487 5.722 -4.0 1.958 2.042 -3.739 1.83 1.909 2 C 13 0.7237 -0.6871 0.0653 -0.1004 -0.0112 0.9949 0.6828 0.7265 0.077 -0.8845 0.3601 0.5244 -118.691 48.327 70.365 -42.352 17.244 25.108 -39.591 16.12 23.471 3 C 13 0.0 0.9997 0.025 -0.1082 -0.0249 0.9938 0.9941 -0.0027 0.1081 -0.0077 0.0027 0.0051 -1.035 0.357 0.678 -0.369 0.127 0.242 -0.345 0.119 0.226 4 C 13 0.3455 0.6661 0.6611 -0.0717 -0.6837 0.7263 0.9357 -0.2983 -0.1884 -0.0097 6.0E-4 0.0091 -5.162 0.304 4.858 -1.842 0.108 1.734 -1.722 0.101 1.621 5 H 1 0.5479 0.7155 -0.4333 -0.1196 0.5797 0.806 0.8279 -0.3898 0.4032 -0.0102 8.0E-4 0.0094 -5.423 0.425 4.998 -1.935 0.152 1.784 -1.809 0.142 1.667 6 H 1 0.9683 0.246 0.044 -0.2329 0.952 -0.1986 -0.0908 0.182 0.9791 -0.0213 0.0059 0.0154 -2.86 0.788 2.072 -1.021 0.281 0.739 -0.954 0.263 0.691 7 C 13 -0.4757 0.8207 0.3164 -0.5257 -0.5537 0.6458 0.7052 0.1409 0.6949 -0.0066 0.0029 0.0037 -0.885 0.386 0.499 -0.316 0.138 0.178 -0.295 0.129 0.167 8 C 13 -0.0921 0.9958 0.0012 0.6226 0.0566 0.7805 0.7771 0.0726 -0.6252 -0.0029 0.0013 0.0015 -1.531 0.705 0.826 -0.546 0.252 0.295 -0.511 0.235 0.275 9 H 1 -0.2376 0.9038 -0.356 0.0115 0.369 0.9293 0.9713 0.2167 -0.098 -0.0073 0.0031 0.0042 -3.878 1.651 2.226 -1.384 0.589 0.794 -1.293 0.551 0.743 10 H 1 0.7959 -0.1946 -0.5733 0.3971 0.8826 0.2517 0.457 -0.428 0.7797 -0.0519 0.0258 0.0261 -6.967 3.46 3.506 -2.486 1.235 1.251 -2.324 1.154 1.17 11 C 13 0.742 0.4437 0.5026 0.67 -0.5169 -0.5328 0.0234 0.7321 -0.6808 -0.0145 0.006 0.0085 -7.74 3.205 4.536 -2.762 1.143 1.619 -2.582 1.069 1.513 12 H 1 0.5073 0.8482 -0.1523 0.8212 -0.5294 -0.2132 0.2615 0.0169 0.9651 -0.0172 0.008 0.0092 -9.198 4.29 4.908 -3.282 1.531 1.751 -3.068 1.431 1.637 13 H 1 0.8913 -0.3997 -0.2142 0.4426 0.8697 0.2187 0.0989 -0.2897 0.952 -0.0072 0.003 0.0042 -0.967 0.398 0.568 -0.345 0.142 0.203 -0.322 0.133 0.19 14 C 13 -0.3172 0.7064 0.6327 -0.0861 -0.6859 0.7226 0.9444 0.1748 0.2784 -0.0058 0.0024 0.0034 -3.103 1.306 1.798 -1.107 0.466 0.641 -1.035 0.436 0.6 15 H 1 -0.5174 0.808 0.2818 -0.2137 -0.4408 0.8718 0.8287 0.3908 0.4007 -0.0026 0.0012 0.0014 -1.375 0.631 0.744 -0.491 0.225 0.266 -0.459 0.211 0.248 16 H 1 0.9154 0.3615 -0.1769 -0.1926 0.7794 0.5963 0.3534 -0.5118 0.7831 -0.0072 0.0023 0.0049 -3.838 1.248 2.59 -1.369 0.445 0.924 -1.28 0.416 0.864 17 H 1 -0.543 -0.0074 0.8397 0.837 0.0755 0.5419 -0.0674 0.9971 -0.0348 -0.0097 0.0036 0.0061 -5.187 1.945 3.242 -1.851 0.694 1.157 -1.73 0.649 1.081 18 H 1 0.8761 -0.4261 0.2256 0.4803 0.7312 -0.4844 0.0414 0.5328 0.8453 -0.006 0.0028 0.0033 -3.206 1.469 1.737 -1.144 0.524 0.62 -1.069 0.49 0.579 19 H 1 0.8709 -0.4353 -0.228 0.3556 0.8785 -0.319 0.3392 0.1967 0.9199 -0.0031 0.0012 0.0019 -1.65 0.646 1.004 -0.589 0.231 0.358 -0.55 0.216 0.335 20 H 1 0.8946 -0.2959 0.3349 -0.1658 0.476 0.8637 0.415 0.8282 -0.3767 -0.2055 0.0424 0.1631 -27.577 5.695 21.882 -9.84 2.032 7.808 -9.199 1.9 7.299 21 C 13 0.8126 -0.5113 -0.2796 0.1026 -0.3468 0.9323 0.5737 0.7863 0.2294 -0.0252 0.0035 0.0217 -13.445 1.865 11.58 -4.798 0.666 4.132 -4.485 0.622 3.863 22 H 1 -0.1295 0.5767 0.8066 0.1911 0.8127 -0.5504 0.973 -0.0829 0.2154 -0.0363 -0.0204 0.0567 -19.364 -10.874 30.238 -6.909 -3.88 10.79 -6.459 -3.627 10.086 23 H 1 0.5589 0.1535 0.8149 -0.396 0.9128 0.0996 0.7285 0.3784 -0.571 -0.0237 -0.001 0.0246 -12.62 -0.511 13.131 -4.503 -0.183 4.686 -4.21 -0.171 4.38 24 H 1 0.0628 0.8673 -0.4938 -0.1594 0.4971 0.8529 0.9852 0.0251 0.1695 -0.4591 -0.4582 0.9174 -61.611 -61.491 123.102 -21.984 -21.942 43.926 -20.551 -20.511 41.062 25 C 13 -0.0629 0.9697 0.236 0.8802 -0.0576 0.4711 -0.4704 -0.2374 0.8499 -0.059 -0.0105 0.0695 -31.467 -5.596 37.064 -11.228 -1.997 13.225 -10.496 -1.867 12.363 26 H 1 -0.1081 -0.6981 0.7078 0.9745 -0.2152 -0.0634 0.1966 0.6829 0.7036 -0.059 -0.0104 0.0694 -31.502 -5.54 37.042 -11.241 -1.977 13.217 -10.508 -1.848 12.356 27 H 1 -2.95012793e-01 5.16803436e-02 7.41651153e-02 1.71876597e+02 1.27738002e+01 1.11753038e+02 4.47293832e+00 1.63167860e+00 8.62523576e+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 27 28 6 6 6 6 1 1 6 6 1 1 6 1 1 6 1 1 1 1 1 1 6 1 1 1 6 1 1 1 0.075081225 0.020916587 0.012313770 -0.007874656 -0.001568694 -0.000465003 -0.030857619 -0.040680853 -0.005508855 0.000389032 0.002035290 0.000094336 -0.000325624 0.000067604 -0.000028777 -0.000352732 -0.000212849 -0.000123104 -0.005002156 0.006607191 -0.001357928 -0.000123980 0.000062087 0.000035915 -0.000706986 -0.000013915 -0.000242875 -0.000123503 -0.000042990 -0.000152679 -0.001023406 -0.001437414 -0.000734219 -0.001024760 -0.000336167 -0.000011952 0.001060658 0.000497418 0.000372825 -0.000214360 -0.000148402 0.000110484 0.000037166 -0.000049515 0.000068616 0.000013749 -0.000076476 0.000042299 -0.000319753 0.000292909 0.000377854 0.000035535 0.000055866 0.000103821 0.000017166 0.000007273 -0.000026641 -0.000025298 0.000101815 -0.000005876 -0.051070573 0.023392966 -0.013415332 0.001179553 -0.002046098 0.000591186 -0.014417430 -0.008506999 0.003050776 0.003735696 -0.000700858 0.000391998 0.039999179 0.002156580 0.005779034 -0.002163364 0.000162435 -0.000800239 -0.002711824 0.000314355 -0.000191151 -0.003210936 -0.000849147 -0.000268283 0.075081225 0.013055922 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.8682 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8450 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1430478780. 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= 26565 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.71D-14 1.15D-09 XBig12= 1.47D+02 6.35D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.71D-14 1.15D-09 XBig12= 8.45D+00 5.91D-01. 84 vectors produced by pass 2 Test12= 1.71D-14 1.15D-09 XBig12= 3.55D-01 1.21D-01. 84 vectors produced by pass 3 Test12= 1.71D-14 1.15D-09 XBig12= 6.75D-03 1.02D-02. 84 vectors produced by pass 4 Test12= 1.71D-14 1.15D-09 XBig12= 6.81D-05 8.78D-04. 84 vectors produced by pass 5 Test12= 1.71D-14 1.15D-09 XBig12= 4.98D-07 7.66D-05. 84 vectors produced by pass 6 Test12= 1.71D-14 1.15D-09 XBig12= 3.82D-09 3.95D-06. 32 vectors produced by pass 7 Test12= 1.71D-14 1.15D-09 XBig12= 2.40D-11 3.82D-07. 5 vectors produced by pass 8 Test12= 1.71D-14 1.15D-09 XBig12= 1.66D-13 3.83D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.15D-09 XBig12= 1.19D-15 2.83D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 627 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7845 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8450 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1430478780. 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= 26565 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.71D-14 1.15D-09 XBig12= 1.73D+02 7.56D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.71D-14 1.15D-09 XBig12= 1.07D+01 5.83D-01. 84 vectors produced by pass 2 Test12= 1.71D-14 1.15D-09 XBig12= 4.98D-01 1.56D-01. 84 vectors produced by pass 3 Test12= 1.71D-14 1.15D-09 XBig12= 1.06D-02 1.52D-02. 84 vectors produced by pass 4 Test12= 1.71D-14 1.15D-09 XBig12= 1.15D-04 1.64D-03. 84 vectors produced by pass 5 Test12= 1.71D-14 1.15D-09 XBig12= 8.17D-07 1.16D-04. 84 vectors produced by pass 6 Test12= 1.71D-14 1.15D-09 XBig12= 6.23D-09 6.11D-06. 30 vectors produced by pass 7 Test12= 1.71D-14 1.15D-09 XBig12= 3.70D-11 6.14D-07. 5 vectors produced by pass 8 Test12= 1.71D-14 1.15D-09 XBig12= 2.42D-13 4.22D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.15D-09 XBig12= 1.65D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 625 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6671 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8450 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1430478780. 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= 26565 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.71D-14 1.15D-09 XBig12= 2.00D+02 8.54D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.71D-14 1.15D-09 XBig12= 1.37D+01 6.22D-01. 84 vectors produced by pass 2 Test12= 1.71D-14 1.15D-09 XBig12= 6.68D-01 1.96D-01. 84 vectors produced by pass 3 Test12= 1.71D-14 1.15D-09 XBig12= 1.49D-02 1.98D-02. 84 vectors produced by pass 4 Test12= 1.71D-14 1.15D-09 XBig12= 1.69D-04 2.51D-03. 84 vectors produced by pass 5 Test12= 1.71D-14 1.15D-09 XBig12= 1.22D-06 1.40D-04. 84 vectors produced by pass 6 Test12= 1.71D-14 1.15D-09 XBig12= 9.35D-09 7.76D-06. 34 vectors produced by pass 7 Test12= 1.71D-14 1.15D-09 XBig12= 5.19D-11 6.93D-07. 4 vectors produced by pass 8 Test12= 1.71D-14 1.15D-09 XBig12= 3.04D-13 5.34D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.15D-09 XBig12= 2.06D-15 5.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 628 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6177 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8450 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1430478780. 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= 26565 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.71D-14 1.15D-09 XBig12= 2.09D+02 8.80D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.71D-14 1.15D-09 XBig12= 1.52D+01 6.39D-01. 84 vectors produced by pass 2 Test12= 1.71D-14 1.15D-09 XBig12= 7.34D-01 2.07D-01. 84 vectors produced by pass 3 Test12= 1.71D-14 1.15D-09 XBig12= 1.63D-02 2.13D-02. 84 vectors produced by pass 4 Test12= 1.71D-14 1.15D-09 XBig12= 1.86D-04 2.83D-03. 84 vectors produced by pass 5 Test12= 1.71D-14 1.15D-09 XBig12= 1.34D-06 1.42D-04. 84 vectors produced by pass 6 Test12= 1.71D-14 1.15D-09 XBig12= 1.01D-08 8.52D-06. 34 vectors produced by pass 7 Test12= 1.71D-14 1.15D-09 XBig12= 5.72D-11 6.77D-07. 5 vectors produced by pass 8 Test12= 1.71D-14 1.15D-09 XBig12= 3.22D-13 6.06D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.15D-09 XBig12= 2.12D-15 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 629 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6164 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8450 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1430478780. 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= 26565 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.71D-14 1.15D-09 XBig12= 2.10D+02 8.79D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.71D-14 1.15D-09 XBig12= 1.53D+01 6.37D-01. 84 vectors produced by pass 2 Test12= 1.71D-14 1.15D-09 XBig12= 7.44D-01 2.06D-01. 84 vectors produced by pass 3 Test12= 1.71D-14 1.15D-09 XBig12= 1.63D-02 2.24D-02. 84 vectors produced by pass 4 Test12= 1.71D-14 1.15D-09 XBig12= 1.85D-04 2.88D-03. 84 vectors produced by pass 5 Test12= 1.71D-14 1.15D-09 XBig12= 1.34D-06 1.39D-04. 84 vectors produced by pass 6 Test12= 1.71D-14 1.15D-09 XBig12= 9.95D-09 9.26D-06. 34 vectors produced by pass 7 Test12= 1.71D-14 1.15D-09 XBig12= 5.70D-11 6.48D-07. 5 vectors produced by pass 8 Test12= 1.71D-14 1.15D-09 XBig12= 3.16D-13 6.24D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.15D-09 XBig12= 2.07D-15 5.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 629 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6163 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8450 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1430478780. 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= 26565 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.71D-14 1.15D-09 XBig12= 2.11D+02 8.78D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.71D-14 1.15D-09 XBig12= 1.51D+01 6.20D-01. 84 vectors produced by pass 2 Test12= 1.71D-14 1.15D-09 XBig12= 7.34D-01 2.04D-01. 84 vectors produced by pass 3 Test12= 1.71D-14 1.15D-09 XBig12= 1.59D-02 2.20D-02. 84 vectors produced by pass 4 Test12= 1.71D-14 1.15D-09 XBig12= 1.81D-04 2.79D-03. 84 vectors produced by pass 5 Test12= 1.71D-14 1.15D-09 XBig12= 1.31D-06 1.36D-04. 84 vectors produced by pass 6 Test12= 1.71D-14 1.15D-09 XBig12= 9.77D-09 9.72D-06. 34 vectors produced by pass 7 Test12= 1.71D-14 1.15D-09 XBig12= 5.71D-11 6.55D-07. 5 vectors produced by pass 8 Test12= 1.71D-14 1.15D-09 XBig12= 3.19D-13 6.02D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.15D-09 XBig12= 2.12D-15 5.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 629 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6177 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8450 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1430478780. 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= 26565 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.71D-14 1.15D-09 XBig12= 2.11D+02 8.79D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.71D-14 1.15D-09 XBig12= 1.50D+01 6.11D-01. 84 vectors produced by pass 2 Test12= 1.71D-14 1.15D-09 XBig12= 7.29D-01 2.04D-01. 84 vectors produced by pass 3 Test12= 1.71D-14 1.15D-09 XBig12= 1.60D-02 2.18D-02. 84 vectors produced by pass 4 Test12= 1.71D-14 1.15D-09 XBig12= 1.83D-04 2.75D-03. 84 vectors produced by pass 5 Test12= 1.71D-14 1.15D-09 XBig12= 1.32D-06 1.38D-04. 84 vectors produced by pass 6 Test12= 1.71D-14 1.15D-09 XBig12= 9.88D-09 1.02D-05. 32 vectors produced by pass 7 Test12= 1.71D-14 1.15D-09 XBig12= 5.78D-11 6.65D-07. 5 vectors produced by pass 8 Test12= 1.71D-14 1.15D-09 XBig12= 3.29D-13 6.26D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.15D-09 XBig12= 2.22D-15 5.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 627 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6179 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8450 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1430478780. 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= 26565 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.71D-14 1.15D-09 XBig12= 2.11D+02 8.80D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.71D-14 1.15D-09 XBig12= 1.50D+01 6.11D-01. 84 vectors produced by pass 2 Test12= 1.71D-14 1.15D-09 XBig12= 7.28D-01 2.04D-01. 84 vectors produced by pass 3 Test12= 1.71D-14 1.15D-09 XBig12= 1.60D-02 2.18D-02. 84 vectors produced by pass 4 Test12= 1.71D-14 1.15D-09 XBig12= 1.83D-04 2.75D-03. 84 vectors produced by pass 5 Test12= 1.71D-14 1.15D-09 XBig12= 1.32D-06 1.38D-04. 84 vectors produced by pass 6 Test12= 1.71D-14 1.15D-09 XBig12= 9.87D-09 1.02D-05. 32 vectors produced by pass 7 Test12= 1.71D-14 1.15D-09 XBig12= 5.78D-11 6.66D-07. 5 vectors produced by pass 8 Test12= 1.71D-14 1.15D-09 XBig12= 3.28D-13 6.27D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.15D-09 XBig12= 2.22D-15 5.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 627 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -391.187709306095 -391.232620544904 -0.044911238808 -391.284971441949 -0.052350897046 -391.289584513133 -0.004613071184 -391.290602273451 -0.001017760319 -391.291000400590 -0.000398127139 -391.291195334879 -0.000194934289 -391.291275818933 -0.000080484054 -391.291293187174 -0.000017368240 -391.291298945296 -0.000005758123 -391.291300143549 -0.000001198253 -391.291300556063 -0.000000412514 -391.291300656073 -0.000000100011 -391.291300684369 -0.000000028296 -391.291300691424 -0.000000007055 -391.291300692207 -0.000000000783 -391.291300692252 -0.000000000046 -391.291300692263 -0.000000000011 -391.291300692 18 0.6179 3.863183236037e+02 -1.951251371669e+03 6.495112184579e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221103930 LenY= 3221045889 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. 0.6179 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8450 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1430478780. 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= 26565 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.71D-14 1.15D-09 XBig12= 2.11D+02 8.80D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.71D-14 1.15D-09 XBig12= 1.50D+01 6.11D-01. 84 vectors produced by pass 2 Test12= 1.71D-14 1.15D-09 XBig12= 7.28D-01 2.04D-01. 84 vectors produced by pass 3 Test12= 1.71D-14 1.15D-09 XBig12= 1.60D-02 2.18D-02. 84 vectors produced by pass 4 Test12= 1.71D-14 1.15D-09 XBig12= 1.83D-04 2.75D-03. 84 vectors produced by pass 5 Test12= 1.71D-14 1.15D-09 XBig12= 1.32D-06 1.38D-04. 84 vectors produced by pass 6 Test12= 1.71D-14 1.15D-09 XBig12= 9.87D-09 1.02D-05. 32 vectors produced by pass 7 Test12= 1.71D-14 1.15D-09 XBig12= 5.78D-11 6.66D-07. 5 vectors produced by pass 8 Test12= 1.71D-14 1.15D-09 XBig12= 3.28D-13 6.27D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.15D-09 XBig12= 2.22D-15 5.30D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 627 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.333 13.683 112.964 7.861 1.662 86.114 180.876 20.517 123.546 9.155 3.647 102.192 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C H H C C H H C H H C H H H H H H C H H H C H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 1 1 1 13 1 1 1 0.21939 -0.06877 -0.17543 0.01014 0.00198 0.00206 0.02600 -0.00024 0.00064 -0.00007 -0.03872 -0.00305 -0.01469 0.00064 -0.00007 -0.00042 -0.00097 0.00040 -0.00004 0.00004 -0.01475 0.01051 0.01353 0.01316 0.31689 -0.00712 -0.00739 -0.00709 123.32021 -38.65747 -98.60721 5.70124 4.42344 4.59970 14.61666 -0.13600 1.43161 -0.15696 -21.76515 -6.82704 -32.83299 0.35922 -0.16000 -0.93787 -2.17570 0.89995 -0.09918 0.09062 -8.29063 23.49481 30.23407 29.40878 178.12098 -15.91272 -16.52147 -15.85589 44.00372 -13.79395 -35.18550 2.03434 1.57840 1.64129 5.21559 -0.04853 0.51083 -0.05601 -7.76635 -2.43606 -11.71563 0.12818 -0.05709 -0.33465 -0.77634 0.32112 -0.03539 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0.001589 0.000537 0.001595 0.001873 0.000962 0.006760 0.002606 -0.000343 0.000640 0.002864 -0.004446 0.001752 0.001143 0.142797 0.012005 -0.008249 -0.011451 -0.340000 0.017576 -0.043920 0.030684 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 -0.097323 0.004357 0.557320 -0.003714 -0.002606 -0.003819 -0.001496 0.002785 0.000168 0.001628 0.009249 -0.004606 -0.008612 0.002671 0.001471 0.001163 -0.002884 -0.000111 0.002326 0.001243 -0.020525 0.013633 -0.010030 -0.008150 -0.014150 -0.014836 0.019449 -0.005304 0.011659 0.000367 -0.017681 0.002209 -0.001899 0.003419 -0.002218 0.001097 -0.000032 -0.000003 0.027812 -0.006043 0.001416 0.001309 0.001057 0.000297 0.001573 0.004703 -0.001257 0.000720 -0.044348 -0.002371 0.013762 -0.008893 0.108061 -0.017276 0.003466 0.012385 -0.020368 -0.006616 0.038302 -0.000927 -0.002103 0.001192 0.001029 -0.001460 0.000022 0.002549 -0.006234 -0.004311 0.001930 -0.000897 -0.002511 -0.000535 -0.000340 -0.000081 0.000810 -0.000207 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0.9947 0.0631 0.0813 -0.0408 0.9668 -0.2522 -0.0945 0.2475 0.9643 -0.0163 0.0058 0.0105 -2.186 0.772 1.414 -0.78 0.275 0.505 -0.729 0.257 0.472 7 C 13 -0.4775 0.8324 0.2814 -0.2634 -0.4411 0.8579 0.8382 0.3355 0.4299 -0.0046 0.002 0.0026 -0.616 0.269 0.347 -0.22 0.096 0.124 -0.206 0.09 0.116 8 C 13 -0.0763 0.997 -0.0126 0.0973 0.02 0.995 0.9923 0.0747 -0.0986 -0.0014 5.0E-4 8.0E-4 -0.734 0.285 0.45 -0.262 0.102 0.16 -0.245 0.095 0.15 9 H 1 -0.1838 0.9253 -0.3317 -0.5569 0.18 0.8108 0.81 0.3337 0.4822 -0.0055 0.0022 0.0034 -2.944 1.154 1.789 -1.05 0.412 0.638 -0.982 0.385 0.597 10 H 1 0.8161 -0.1814 -0.5488 0.5625 0.0308 0.8263 0.133 0.9829 -0.1271 -0.0415 0.0206 0.021 -5.575 2.761 2.815 -1.989 0.985 1.004 -1.86 0.921 0.939 11 C 13 0.7433 0.4094 0.529 0.6683 -0.4873 -0.562 0.0277 0.7713 -0.6358 -0.0109 0.0044 0.0065 -5.798 2.354 3.444 -2.069 0.84 1.229 -1.934 0.785 1.149 12 H 1 0.5141 0.8496 -0.1175 0.806 -0.5254 -0.2725 0.2932 -0.0454 0.955 -0.0134 0.0063 0.0071 -7.148 3.358 3.79 -2.551 1.198 1.352 -2.384 1.12 1.264 13 H 1 0.8845 -0.4217 -0.1993 0.4641 0.8384 0.2858 0.0466 -0.3453 0.9373 -0.0051 0.0021 0.003 -0.684 0.282 0.403 -0.244 0.1 0.144 -0.228 0.094 0.134 14 C 13 -0.2967 0.7476 0.5942 0.1258 -0.5862 0.8003 0.9467 0.3122 0.0799 -0.004 0.0017 0.0024 -2.15 0.887 1.263 -0.767 0.317 0.451 -0.717 0.296 0.421 15 H 1 -0.4933 0.8351 0.2434 0.1911 -0.1689 0.9669 0.8486 0.5235 -0.0763 -0.0018 8.0E-4 0.001 -0.96 0.423 0.537 -0.343 0.151 0.192 -0.32 0.141 0.179 16 H 1 0.9091 0.3867 -0.1552 -0.2351 0.7835 0.5751 0.344 -0.4864 0.8032 -0.0055 0.0018 0.0037 -2.936 0.938 1.998 -1.048 0.335 0.713 -0.979 0.313 0.666 17 H 1 -0.5481 6.0E-4 0.8364 0.8346 0.066 0.5469 -0.0549 0.9978 -0.0367 -0.0075 0.0027 0.0048 -4.017 1.452 2.564 -1.433 0.518 0.915 -1.34 0.484 0.855 18 H 1 0.8672 -0.4347 0.2431 0.4845 0.6234 -0.6137 0.1152 0.65 0.7512 -0.0042 0.0019 0.0023 -2.231 1.025 1.206 -0.796 0.366 0.43 -0.744 0.342 0.402 19 H 1 0.8727 -0.44 -0.2117 0.361 0.8734 -0.327 0.3288 0.2089 0.921 -0.0023 9.0E-4 0.0014 -1.203 0.481 0.722 -0.429 0.172 0.258 -0.401 0.16 0.241 20 H 1 0.9936 0.0482 0.1025 -0.0502 0.9986 0.0161 -0.1016 -0.0212 0.9946 -0.2879 0.1406 0.1474 -38.639 18.862 19.777 -13.787 6.731 7.057 -12.889 6.292 6.597 21 C 13 -0.4683 0.8786 -0.0934 0.7949 0.4651 0.3897 -0.3858 -0.1083 0.9162 -0.0228 0.0101 0.0127 -12.16 5.375 6.784 -4.339 1.918 2.421 -4.056 1.793 2.263 22 H 1 -0.4792 -0.4861 0.7308 0.0799 0.805 0.5878 0.8741 -0.3401 0.3469 -0.024 0.0074 0.0166 -12.784 3.944 8.84 -4.562 1.407 3.154 -4.264 1.316 2.949 23 H 1 0.3107 0.5465 0.7777 0.1764 0.7708 -0.6122 0.934 -0.3274 -0.143 -0.0242 0.0076 0.0166 -12.923 4.069 8.855 -4.611 1.452 3.16 -4.311 1.357 2.954 24 H 1 -0.0966 0.2476 0.964 0.0386 0.9688 -0.2449 0.9946 -0.0135 0.1031 -0.3512 -0.3511 0.7023 -47.129 -47.113 94.243 -16.817 -16.811 33.628 -15.721 -15.715 31.436 25 C 13 0.0759 0.8447 -0.5299 0.9179 0.1484 0.368 -0.3895 0.5143 0.764 -0.0444 -0.0092 0.0536 -23.682 -4.914 28.596 -8.45 -1.753 10.204 -7.9 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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)|(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)|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) 0 1-A -391.2913007 0.617923 0. 0.088646 7.373E-9 2.219E-7 0.2515488 0.2641575 -391.0271432 -391.026199 -391.0784317 C01 [X(C10H18)] -0.4505891 0.1030871 0.0202092 0.8552391 -0.2314162 0.0777811 0.4246 0.037582 0.0827503 0.1868121 0.0145349 -0.1360427 0.0027235 0.0588654 -0.0044717 -0.0619077 0.2651069 0.0012874 -0.0068425 0.0131499 0.1771887 -0.2211822 0.2937674 0.0417207 -0.7736196 -0.2759464 -0.0856344 -0.1754823 -0.0042974 -0.162222 0.1357834 -0.0368758 -0.0107812 0.0363552 0.0607449 -0.0014227 0.0168416 -0.0284739 0.094855 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AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7655,-.0257,-.1615;.5095,1.4453,-.0278;.0228,-1.0228,-.3626;-.9319,1.8409,-.3512;.7644,1.7603,1.0013;1.2012,2.001,-.6848;-1.1649,-1.8585,-.5103;-2.024,1.2583,.5701;-.9858,2.941,-.3082;-1.1478,1.5698,-1.3988;-2.3321,-1.3618,.3599;-1.472,-1.87,-1.5711;-.9481,-2.9102,-.249;-2.8444,.053,.0658;-1.588,1.0157,1.5555;-2.7478,2.0653,.7649;-3.1683,-2.0686,.228;-2.037,-1.4275,1.4211;-3.0229,.1606,-1.0195;-3.8403,.1242,.5325;2.6178,-.2792,.0358;2.6651,-1.3633,.0304;2.8688,.2547,-.8795;2.671,.2339,.9951;4.7759,-.32,.267;5.1229,-.8499,-.6257;5.0748,.7324,.3097;4.9284,-.8688,1.2018; Gaussian 16 GINC-N7004 ZW519 A-TS-cyclooctyne-fo_tight_redo ES64L-G16RevC.02 78 C1[X(C10H18)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7655,-.0257,-.1615;.5095,1.4453,-.0278;.0228,-1.0228,-.3626;-.9319,1.8409,-.3512;.7644,1.7603,1.0013;1.2012,2.001,-.6848;-1.1649,-1.8585,-.5103;-2.024,1.2583,.5701;-.9858,2.941,-.3082;-1.1478,1.5698,-1.3988;-2.3321,-1.3618,.3599;-1.472,-1.87,-1.5711;-.9481,-2.9102,-.249;-2.8444,.053,.0658;-1.588,1.0157,1.5555;-2.7478,2.0653,.7649;-3.1683,-2.0686,.228;-2.037,-1.4275,1.4211;-3.0229,.1606,-1.0195;-3.8403,.1242,.5325;2.6178,-.2792,.0358;2.6651,-1.3633,.0304;2.8688,.2547,-.8795;2.671,.2339,.9951;4.7759,-.32,.267;5.1229,-.8499,-.6257;5.0748,.7324,.3097;4.9284,-.8688,1.2018; A-TS-cyclooctyne-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 27 28 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9649749.1.houk_pod_xgold.q/Gau-19112.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 23 25 25 25 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 23 24 25 26 27 28 1.4992 1.2594 1.8799 1.5293 1.1059 1.104 1.4597 1.543 1.1023 1.1034 1.5383 1.1045 1.1052 1.5428 1.1045 1.1014 1.5332 1.1028 1.1034 1.1051 1.1021 1.0851 1.089 1.0892 2.2983 1.0946 1.0949 1.0947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 23 21 23 23 23 26 26 27 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 23 25 25 25 25 25 25 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 23 24 23 24 24 25 26 27 28 27 28 28 133.6596 106.9314 119.4089 113.3243 108.8529 109.5 109.9022 109.5377 105.4197 161.6555 116.3051 107.2196 108.76 108.5981 109.6093 105.8256 112.0459 109.2304 111.1812 109.6199 108.8051 105.7594 118.4379 109.6484 107.1035 109.2634 106.3063 105.2195 116.2922 107.5014 108.7732 108.3648 109.2005 106.2453 118.7199 109.3188 106.9562 109.403 106.275 105.2909 100.201 94.1717 94.4213 118.3979 118.2262 119.8671 69.4728 88.6933 90.3223 131.831 114.24 114.1857 114.2413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 21 21 21 2 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 22 24 21 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 23 23 23 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 25 25 25 4 5 6 4 5 6 7 7 22 23 24 22 23 24 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 25 25 25 26 27 28 -7.8352 114.7771 -130.4531 172.2432 -65.1444 49.6253 -11.0234 168.8905 174.1472 -66.0089 54.4183 -5.7877 114.0563 -125.5166 63.1502 -175.1363 -61.1328 -58.8789 62.8347 176.8382 -174.2528 -52.5393 61.4643 -29.1587 92.5053 -151.157 -101.5049 24.7753 138.4478 137.5129 -96.2069 17.4656 22.341 148.6212 -97.7063 60.9711 -177.4099 -62.7651 -60.4692 61.1498 175.7946 -175.6824 -54.0634 60.5814 89.825 -36.5809 -150.0992 -36.6399 -163.0457 83.436 -149.7175 83.8766 -29.6416 -76.8254 49.5403 162.7502 162.0136 -71.6207 41.5891 46.6898 173.0555 -73.7347 174.1808 -81.856 76.6523 123.2431 -122.5179 1.2668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.28931 0.00080 0.00109 0.00172 0.00197 0.00199 0.00326 0.00444 0.01211 0.01608 0.02232 0.02592 0.03171 0.03461 0.03562 0.03681 0.03810 0.03817 0.03912 0.04141 0.04376 0.04551 0.04989 0.05248 0.05295 0.05628 0.05991 0.06248 0.06652 0.07390 0.07600 0.07684 0.07777 0.07934 0.08091 0.08119 0.08226 0.08383 0.08537 0.08881 0.09270 0.10145 0.10645 0.11207 0.11431 0.11921 0.14116 0.16370 0.17821 0.18379 0.20755 0.22522 0.26993 0.27308 0.28159 0.28885 0.29340 0.31604 0.32417 0.32885 0.32967 0.33151 0.33248 0.33435 0.33480 0.33533 0.33618 0.33766 0.33860 0.34095 0.35956 0.36073 0.36211 0.36244 0.36991 0.38069 0.39974 0.76333 R3 A47 R25 D65 D64 1 0.56904 -0.56321 -0.32093 0.23177 -0.21364 A42 R2 A43 A2 A1 Angle between quadratic step and forces= 90.00 degrees. 1 0.00000064 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 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 2.83303 2.37999 3.55254 2.88990 2.08992 2.08634 2.75844 2.91583 2.08296 2.08512 2.90694 2.08720 2.08850 2.91541 2.08724 2.08126 2.89731 2.08402 2.08507 2.08831 2.08271 2.05059 2.05786 2.05827 4.34312 2.06852 2.06902 2.06860 2.33280 1.86630 2.08408 1.97788 1.89984 1.91114 1.91815 1.91179 1.83992 2.82142 2.02991 1.87133 1.89822 1.89539 1.91304 1.84701 1.95557 1.90643 1.94048 1.91323 1.89901 1.84585 2.06713 1.91373 1.86931 1.90701 1.85539 1.83643 2.02968 1.87625 1.89845 1.89132 1.90591 1.85433 2.07205 1.90797 1.86674 1.90944 1.85485 1.83767 1.74884 1.64361 1.64796 2.06643 2.06344 2.09208 1.21253 1.54799 1.57642 2.30089 1.99386 1.99292 1.99389 -0.13675 2.00324 -2.27684 3.00621 -1.13699 0.86612 -0.19240 2.94769 3.03944 -1.15207 0.94978 -0.10101 1.99066 -2.19068 1.10218 -3.05670 -1.06697 -1.02763 1.09667 3.08641 -3.04129 -0.91698 1.07275 -0.50891 1.61452 -2.63819 -1.77159 0.43241 2.41637 2.40005 -1.67913 0.30483 0.38992 2.59393 -1.70530 1.06415 -3.09639 -1.09546 -1.05539 1.06726 3.06819 -3.06624 -0.94358 1.05734 1.56774 -0.63846 -2.61972 -0.63949 -2.84569 1.45623 -2.61306 1.46392 -0.51734 -1.34086 0.86464 2.84053 2.82767 -1.25002 0.72587 0.81489 3.02039 -1.28691 3.04003 -1.42866 1.33784 2.15100 -2.13834 0.02211 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 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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 2.83303 2.37999 3.55254 2.88990 2.08992 2.08634 2.75844 2.91583 2.08296 2.08512 2.90694 2.08720 2.08850 2.91541 2.08724 2.08126 2.89731 2.08402 2.08507 2.08831 2.08271 2.05059 2.05786 2.05827 4.34312 2.06852 2.06902 2.06860 2.33280 1.86630 2.08408 1.97788 1.89984 1.91114 1.91815 1.91179 1.83992 2.82142 2.02991 1.87133 1.89822 1.89539 1.91304 1.84701 1.95557 1.90643 1.94048 1.91323 1.89901 1.84585 2.06713 1.91373 1.86931 1.90701 1.85539 1.83643 2.02968 1.87625 1.89845 1.89132 1.90591 1.85433 2.07205 1.90797 1.86674 1.90944 1.85485 1.83767 1.74884 1.64361 1.64796 2.06643 2.06344 2.09208 1.21253 1.54799 1.57642 2.30089 1.99386 1.99292 1.99389 -0.13675 2.00324 -2.27684 3.00621 -1.13698 0.86613 -0.19240 2.94769 3.03944 -1.15207 0.94978 -0.10101 1.99066 -2.19068 1.10218 -3.05671 -1.06697 -1.02763 1.09667 3.08641 -3.04129 -0.91698 1.07275 -0.50891 1.61452 -2.63819 -1.77159 0.43241 2.41637 2.40005 -1.67913 0.30483 0.38992 2.59393 -1.70530 1.06415 -3.09639 -1.09546 -1.05539 1.06726 3.06819 -3.06624 -0.94358 1.05734 1.56774 -0.63846 -2.61972 -0.63949 -2.84569 1.45623 -2.61306 1.46392 -0.51734 -1.34086 0.86464 2.84053 2.82767 -1.25002 0.72587 0.81489 3.02039 -1.28691 3.04003 -1.42866 1.33784 2.15100 -2.13834 0.02211 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000004 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.093894e-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 R28 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 23 25 25 25 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 23 24 25 26 27 28 1.4992 1.2594 1.8799 1.5293 1.1059 1.104 1.4597 1.543 1.1023 1.1034 1.5383 1.1045 1.1052 1.5428 1.1045 1.1014 1.5332 1.1028 1.1034 1.1051 1.1021 1.0851 1.089 1.0892 2.2983 1.0946 1.0949 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 23 21 23 23 23 26 26 27 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 23 25 25 25 25 25 25 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 23 24 23 24 24 25 26 27 28 27 28 28 133.6596 106.9314 119.4089 113.3243 108.8529 109.5 109.9022 109.5377 105.4197 161.6555 116.3051 107.2196 108.76 108.5981 109.6093 105.8256 112.0459 109.2304 111.1812 109.6199 108.8051 105.7594 118.4379 109.6484 107.1035 109.2634 106.3063 105.2195 116.2922 107.5014 108.7732 108.3648 109.2005 106.2453 118.7199 109.3188 106.9562 109.403 106.275 105.2909 100.201 94.1717 94.4213 118.3979 118.2262 119.8671 69.4728 88.6933 90.3223 131.831 114.24 114.1857 114.2413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 21 21 21 2 21 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 22 24 21 21 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 23 23 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 23 23 23 25 25 4 5 6 4 5 6 7 7 22 23 24 22 23 24 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 25 25 25 26 27 -7.8352 114.7771 -130.4531 172.2432 -65.1444 49.6253 -11.0234 168.8905 174.1472 -66.0089 54.4183 -5.7877 114.0563 -125.5166 63.1502 -175.1363 -61.1328 -58.8789 62.8347 176.8382 -174.2528 -52.5393 61.4643 -29.1587 92.5053 -151.157 -101.5049 24.7753 138.4478 137.5129 -96.2069 17.4656 22.341 148.6212 -97.7063 60.9711 -177.4099 -62.7651 -60.4692 61.1498 175.7946 -175.6824 -54.0634 60.5814 89.825 -36.5809 -150.0992 -36.6399 -163.0457 83.436 -149.7175 83.8766 -29.6416 -76.8254 49.5403 162.7502 162.0136 -71.6207 41.5891 46.6898 173.0555 -73.7347 174.1808 -81.856 76.6523 123.2431 -122.5179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 240 A 230 A 230 376 240 39 39 524.1500840142 28 28 28 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 -0.0195550992 0.000000 1.499175 0.000000 1.259435 2.537854 0.000000 2.530150 1.529269 3.018712 0.000000 2.131232 1.105938 3.186860 2.170998 0.000000 2.138092 1.104044 3.261284 2.164915 1.758212 0.000000 2.684560 3.735136 1.459703 3.710113 4.370650 4.530378 0.000000 3.156818 2.609760 3.203594 1.542991 2.865906 3.539476 3.408733 0.000000 3.448248 2.133459 4.090515 1.102256 2.484389 2.410029 4.807057 2.163478 0.000000 2.781544 2.154413 3.027429 1.103397 3.074549 2.492616 3.541533 2.177398 1.759491 0.000000 3.413535 4.013075 2.486506 3.567018 4.443825 4.988387 1.538287 2.646517 4.557742 3.617976 0.000000 3.224086 4.159301 2.100642 3.943493 4.979794 4.787120 1.104501 3.830947 4.997756 3.459353 2.174224 0.000000 3.356254 4.598301 2.125552 4.752265 5.129340 5.378650 1.105189 4.382361 5.851656 4.629482 2.164214 1.761941 0.000000 3.617943 3.632607 3.092255 2.651067 4.100483 4.552448 2.608905 1.542769 3.454670 2.706301 1.533191 2.874247 3.532103 0.000000 3.093863 2.662846 3.229486 2.178738 2.529002 3.710687 3.564701 1.104521 2.746419 3.037816 2.763226 4.256378 4.367894 2.173581 0.000000 4.192125 3.409149 4.299287 2.143218 3.533362 4.207104 4.418960 1.101357 2.241190 2.736229 3.475850 4.750941 5.387230 2.132431 1.752610 0.000000 4.449707 5.093032 3.409663 4.541038 5.543024 6.040456 2.145431 3.534778 5.490594 4.468374 1.102817 2.480688 2.421797 2.152284 3.711106 4.189721 0.000000 3.510478 4.103246 2.754641 3.878756 4.264564 5.164780 2.162458 2.817467 4.814497 4.210207 1.103373 3.077074 2.484564 2.163519 2.487757 3.624290 1.764780 0.000000 3.888785 3.887344 3.332893 2.764453 4.581080 4.619700 2.790698 2.174717 3.519396 2.376060 2.167402 2.614021 3.785244 1.105087 3.069263 2.624394 2.558600 3.074161 0.000000 4.660216 4.580363 4.128014 3.490970 4.909205 5.515486 3.489409 2.141629 4.097485 3.615159 2.124254 3.743164 4.264132 1.102122 2.629418 2.239517 2.313519 2.539532 1.754503 0.000000 1.879922 2.724551 2.728643 4.152728 2.920063 2.779525 4.135300 4.918917 4.845042 4.433519 5.077248 4.673224 4.440610 5.472384 4.655669 5.900647 6.059512 4.990404 5.755352 6.489696 0.000000 2.331130 3.540966 2.692909 4.832273 3.783133 3.738098 3.899467 5.399216 5.654281 5.018258 5.008017 4.465035 3.940317 5.688722 5.106321 6.449309 5.879174 4.903778 5.981384 6.692100 1.085128 0.000000 2.240049 2.776578 3.162064 4.152153 3.198798 2.422519 4.568608 5.200748 4.732931 4.258115 5.585557 4.882104 4.998309 5.794378 5.135312 6.126002 6.562818 5.673506 5.894057 6.857285 1.088974 1.867446 0.000000 2.244133 2.680684 3.230429 4.168461 2.442347 2.846957 4.621492 4.824252 4.732823 4.700853 5.289708 5.308148 4.952939 5.596113 4.366343 5.724547 6.323595 5.010681 6.040220 6.528643 1.089187 1.865960 1.885078 0.000000 4.043980 4.626677 4.845877 6.134441 4.578098 4.367190 6.185821 6.987292 6.645543 6.437103 7.184588 6.694611 6.304011 7.632141 6.629066 7.908472 8.134514 6.998139 7.918809 8.631752 2.170890 2.366506 2.298282 2.295109 0.000000 4.458862 5.187416 5.109784 6.631470 5.334448 4.848845 6.369205 7.546699 7.196404 6.765596 7.537291 6.739937 6.422184 8.048078 7.298959 8.507618 8.423679 7.469044 8.217637 9.090050 2.653085 2.595211 2.523002 3.132613 1.094612 0.000000 4.400816 4.633013 5.390340 6.143831 4.484900 4.195703 6.805815 7.123062 6.480089 6.506979 7.697475 7.291851 7.060965 7.952095 6.784261 7.948410 8.706431 7.515189 8.225975 8.938630 2.671251 3.205808 2.551307 2.548829 1.094878 1.838754 0.000000 4.460823 5.137496 5.151283 6.640589 4.928575 5.068283 6.406130 7.297904 7.195332 7.044791 7.325741 7.046722 6.387939 7.909283 6.792652 8.229410 8.242842 6.991143 8.319629 8.850049 2.654438 2.596059 3.136265 2.520780 1.094655 1.838003 1.838803 0.000000 C10H18 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;25;5;6;9;10;12;13;15;16;17;18;19;20;22;23;24;26;27;28/rA:28nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7562,-.0217,-.171;.4772,1.4504,-.1181;.0288,-1.0399,-.3133;-.9713,1.8047,-.4569;.7306,1.826,.8908;1.1578,1.9795,-.8078;-1.1459,-1.901,-.4093;-2.0509,1.2571,.4999;-1.0426,2.9045,-.4749;-1.1863,1.4723,-1.4869;-2.318,-1.3751,.4369;-1.4563,-1.9764,-1.4666;-.9116,-2.9331,-.0909;-2.8537,.0129,.0668;-1.6079,1.0766,1.4954;-2.7868,2.0622,.6526;-3.1433,-2.1012,.3479;-2.0183,-1.3771,1.4988;-3.0375,.0572,-1.0221;-3.8491,.0943,.533;2.6129,-.2347,.0323;2.6774,-1.3165,.0869;2.8523,.2514,-.9122;2.6612,.3318,.9614;4.7722,-.2287,.2564;5.1246,-.8018,-.607;5.0545,.8291,.2393;4.9365,-.7222,1.2196; 2.1201771 0.6409803 0.5211594 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= 240 240 240 240 240 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -391.291300692268 -391.291300692 1 0.6179 3.863183235653e+02 -1.951251371795e+03 6.495112186222e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221103930 LenY= 3221045889 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. 0.6179 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8450 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1430478780. 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= 26565 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.71D-14 1.15D-09 XBig12= 2.11D+02 8.80D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.71D-14 1.15D-09 XBig12= 1.50D+01 6.11D-01. 84 vectors produced by pass 2 Test12= 1.71D-14 1.15D-09 XBig12= 7.28D-01 2.04D-01. 84 vectors produced by pass 3 Test12= 1.71D-14 1.15D-09 XBig12= 1.60D-02 2.18D-02. 84 vectors produced by pass 4 Test12= 1.71D-14 1.15D-09 XBig12= 1.83D-04 2.75D-03. 84 vectors produced by pass 5 Test12= 1.71D-14 1.15D-09 XBig12= 1.32D-06 1.38D-04. 84 vectors produced by pass 6 Test12= 1.71D-14 1.15D-09 XBig12= 9.87D-09 1.02D-05. 32 vectors produced by pass 7 Test12= 1.71D-14 1.15D-09 XBig12= 5.78D-11 6.66D-07. 5 vectors produced by pass 8 Test12= 1.71D-14 1.15D-09 XBig12= 3.28D-13 6.27D-08. 2 vectors produced by pass 9 Test12= 1.71D-14 1.15D-09 XBig12= 2.22D-15 5.30D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 627 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.333 13.683 112.964 7.861 1.662 86.114 180.876 20.517 123.546 9.155 3.647 102.192 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C H H C C H H C H H C H H H H H H C H H H C H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 1 1 1 13 1 1 1 0.21939 -0.06877 -0.17543 0.01014 0.00198 0.00206 0.02600 -0.00024 0.00064 -0.00007 -0.03872 -0.00305 -0.01469 0.00064 -0.00007 -0.00042 -0.00097 0.00040 -0.00004 0.00004 -0.01475 0.01051 0.01353 0.01316 0.31689 -0.00712 -0.00739 -0.00709 123.32013 -38.65754 -98.60721 5.70125 4.42348 4.59973 14.61664 -0.13599 1.43160 -0.15696 -21.76513 -6.82702 -32.83294 0.35921 -0.16000 -0.93787 -2.17571 0.89994 -0.09918 0.09062 -8.29069 23.49482 30.23409 29.40881 178.12096 -15.91269 -16.52144 -15.85585 44.00369 -13.79397 -35.18551 2.03435 1.57841 1.64130 5.21558 -0.04853 0.51083 -0.05601 -7.76634 -2.43605 -11.71561 0.12818 -0.05709 -0.33465 -0.77635 0.32112 -0.03539 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