Gaussian 16 GINC-MOLSCI-D140-83 FOO I-TS-allene_4 ES64L-G16RevC.02 25-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 44 44 248 (5D, 7F) def2SVP 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 78 C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] C1[X(C12H16)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,gdiis,maxstep=2,notrust,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;15;16;17;18;20;22;7;8;9;10;11;12;13;14;19;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6156,.1879,.0285;2.329,.9275,1.1139;2.0177,-1.2991,-.0168;3.511,-.9296,-.1129;3.1947,.5854,-.073;2.1783,.9546,-1.1244;2.0706,1.9853,1.2359;2.5134,.4063,2.0589;1.5965,-1.8212,-.887;1.7174,-1.8435,.8893;4.1329,-1.255,.7322;4.0133,-1.2333,-1.0416;1.907,2.0144,-1.1851;2.2331,.4565,-2.0979;-1.0055,.002,.1427;-1.5778,-1.234,.1565;-1.6271,1.213,.127;-3.0925,-1.3164,.1531;-.9973,-2.1614,.2057;-3.1422,1.2371,.119;-1.0777,2.1601,.1547;-3.7171,-.0595,-.4639;-3.4444,-1.441,1.1966;-3.4261,-2.218,-.3866;-3.5095,2.11,-.4455;-3.5015,1.377,1.1581;-3.5223,-.0702,-1.5494;-4.8104,-.0792,-.3358; g16 /opt/g16/c02-avx2/g16/l1.exe "/home/foo/scratch/Gau-11262.inp" -scrdir="/home/foo/scratch/" cpu=64-127 mem=512GB chk=I-TS-allene_4.chk #p opt=(calcall,ts,noeigen,gdiis,maxstep=2,notrust,tight) freq uwb97xd 1/5=1,7=10,8=2,9=1,10=4,11=1,18=20,19=11,26=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=10,8=2,9=1,10=4,11=1,18=20,19=11,26=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=10,8=2,9=1,10=4,11=1,18=20,19=11,26=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 I-TS-allene_4 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 12 12 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 15 15 16 16 17 17 18 18 18 20 20 20 22 22 2 3 5 6 15 5 7 8 4 9 10 5 11 12 6 13 14 16 17 18 19 20 21 22 23 24 22 25 26 27 28 1.4946 1.5411 1.6316 1.4946 2.6302 1.5084 1.0957 1.0949 1.5414 1.0988 1.0988 1.5482 1.0986 1.0986 1.5082 1.0957 1.0949 1.3621 1.3614 1.5169 1.0952 1.5153 1.0952 1.5332 1.1083 1.1024 1.5334 1.1025 1.1084 1.1029 1.101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 3 6 1 1 5 5 7 1 1 1 4 4 9 3 3 3 5 5 11 1 2 2 4 1 1 5 5 13 1 1 16 15 15 18 15 15 20 16 16 16 22 22 23 17 17 17 22 22 25 18 18 18 20 20 27 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 3 6 15 5 6 15 15 7 8 7 8 8 4 9 10 9 10 10 5 11 12 11 12 12 4 4 6 6 13 14 13 14 14 16 17 17 18 19 19 20 21 21 22 23 24 23 24 24 22 25 26 25 26 26 20 27 28 27 28 28 111.9798 97.2743 118.6258 88.898 111.9676 101.1324 116.4233 116.4921 118.1421 116.2221 118.3295 113.7742 91.333 112.4431 112.4854 115.8392 115.7842 108.2379 92.0097 115.4289 115.4291 112.6871 112.6892 108.0358 87.7593 111.0661 96.0978 111.0515 116.4675 118.1247 116.2485 118.3441 113.7727 118.8988 113.055 127.9907 117.9544 123.1053 118.9032 118.0797 122.6793 119.2065 111.2939 108.729 110.3445 109.9798 110.4976 105.8368 111.3108 110.3881 108.7307 110.4875 109.9723 105.7892 112.8003 108.4291 110.0604 108.4307 110.0749 106.8401 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A61 A62 5 5 1 1 15 15 3 3 -1 -2 190.0304 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.3306 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3 3 6 6 15 15 2 2 2 5 5 5 6 6 6 15 15 15 3 2 2 3 3 15 15 2 2 3 3 6 6 7 7 8 8 1 1 1 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 2 2 4 4 1 1 17 17 1 1 16 16 15 15 15 19 19 19 15 15 15 21 21 21 16 16 16 23 23 23 24 24 24 17 17 17 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 6 6 6 6 6 6 15 15 15 15 15 15 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 7 8 7 8 7 8 4 9 10 4 9 10 4 9 10 4 9 10 4 13 14 13 14 13 14 16 17 16 17 16 17 4 6 4 6 5 11 12 5 11 12 5 11 12 1 2 6 1 2 6 1 2 6 13 14 13 14 18 19 18 19 20 21 20 21 22 23 24 22 23 24 22 25 26 22 25 26 20 27 28 20 27 28 20 27 28 18 27 28 18 27 28 18 27 28 -177.8606 -36.8362 64.8685 -154.107 -60.6349 80.3896 -54.0349 -172.8054 64.6852 -0.0028 -118.7733 118.7173 54.0268 -64.7437 172.7469 178.6665 59.896 -62.6133 0.0028 -64.905 154.1344 177.8146 36.854 62.1617 -78.7988 -122.3039 60.1911 0.5145 -176.9905 122.0828 -55.4222 178.7566 -65.8854 37.8558 153.2138 0.003 116.3636 -116.3602 115.8238 -127.8156 -0.5394 -115.8518 0.5089 127.7851 -0.0028 52.8333 -52.8447 -118.7115 -65.8754 -171.5534 118.7067 171.5427 65.8647 65.8512 -153.1908 -178.7789 -37.8209 -177.0233 5.2197 0.0634 -177.6935 177.0208 -5.1358 -0.2074 177.636 24.8099 -96.4805 147.8586 -157.3363 81.3733 -34.2876 -24.5396 -147.6179 96.7533 157.5399 34.4616 -81.1672 -49.1472 70.9567 -172.5069 71.4098 -168.4863 -51.95 -172.1081 -52.0042 64.5321 49.0118 -71.0912 172.3635 172.0331 51.9301 -64.6152 -71.5533 168.3437 51.7984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 260 A 248 A 412 260 654.9600152844 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 95 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00916 0.00093 0.00103 0.00218 0.00357 0.00574 0.00692 0.00851 0.01100 0.01499 0.01762 0.01816 0.02575 0.02656 0.02789 0.02918 0.02974 0.03433 0.03453 0.03744 0.03895 0.03982 0.04018 0.04075 0.04183 0.04312 0.04434 0.04694 0.04996 0.05296 0.05569 0.05620 0.06356 0.06411 0.06648 0.06870 0.07152 0.07352 0.07696 0.07934 0.09484 0.09720 0.10277 0.10447 0.10697 0.12334 0.14324 0.14878 0.16842 0.18803 0.20903 0.22549 0.23857 0.24398 0.25344 0.25719 0.27002 0.28510 0.30208 0.30745 0.33279 0.33645 0.33772 0.33842 0.34074 0.34310 0.34403 0.34593 0.34738 0.34824 0.35178 0.35332 0.35786 0.35917 0.36043 0.36118 0.58024 0.60215 R5 R3 D59 D58 A6 1 -0.92263 0.12568 0.11227 0.10527 0.08973 A35 D5 D2 D62 D24 1 2 0.00000485 0.00000000 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.84013 2.91114 3.10991 2.83994 4.34710 2.83946 2.07176 2.06900 2.91648 2.07667 2.07624 2.91654 2.07554 2.07549 2.83932 2.07074 2.06906 2.51643 2.50527 2.87113 2.06648 2.88224 2.06611 2.93850 2.08304 2.08008 2.94163 2.08435 2.08433 2.08170 2.08300 1.94215 1.68070 2.00029 1.53852 1.94267 1.84100 2.05768 2.01536 2.06486 2.02809 2.06785 1.98929 1.60487 1.95731 1.95604 2.02306 2.02606 1.88505 1.60312 2.01230 2.01358 1.96819 1.96773 1.88861 1.53668 1.94157 1.68121 1.94125 2.01399 2.06403 2.03306 2.06618 1.98852 1.96344 1.97562 2.31711 1.91470 2.18136 2.12419 1.99076 2.17394 2.09524 1.85020 1.94287 1.95926 1.92062 1.91775 1.87362 1.96359 1.96604 1.85328 1.91299 1.91931 1.84363 1.99930 1.87202 1.91775 1.90690 1.90701 1.85516 3.37952 3.10567 -3.11081 -0.66452 1.15122 -2.68568 -1.02398 1.42231 -0.92699 -3.00523 1.15426 -0.00052 -2.07876 2.08073 0.92576 -1.15249 3.00700 -3.10619 1.09875 -1.02495 0.00052 -1.15733 2.68400 3.10512 0.66326 0.97494 -1.46691 -2.54790 0.37851 -0.40545 2.52096 1.77581 -1.58096 3.13105 -1.13250 0.66203 2.68166 0.00055 2.03093 -2.02965 2.02239 -2.23042 -0.00781 -2.02065 0.00973 2.23233 -0.00052 0.92562 -0.92670 -2.06881 -1.14268 -2.99500 2.06908 2.99522 1.14290 1.12943 -2.68120 -3.13386 -0.66131 2.52632 -0.98624 -0.34466 2.42596 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0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.84013 2.91114 3.10991 2.83994 4.34711 2.83946 2.07176 2.06900 2.91648 2.07667 2.07624 2.91654 2.07554 2.07549 2.83933 2.07074 2.06906 2.51643 2.50527 2.87113 2.06648 2.88224 2.06611 2.93850 2.08304 2.08008 2.94163 2.08435 2.08433 2.08170 2.08300 1.94215 1.68070 2.00029 1.53852 1.94267 1.84100 2.05768 2.01536 2.06486 2.02809 2.06785 1.98929 1.60487 1.95731 1.95604 2.02306 2.02606 1.88505 1.60312 2.01230 2.01358 1.96819 1.96773 1.88861 1.53668 1.94157 1.68121 1.94125 2.01399 2.06403 2.03306 2.06618 1.98852 1.96344 1.97562 2.31711 1.91470 2.18136 2.12419 1.99076 2.17394 2.09524 1.85020 1.94287 1.95926 1.92062 1.91775 1.87362 1.96359 1.96604 1.85328 1.91299 1.91931 1.84363 1.99930 1.87202 1.91775 1.90690 1.90701 1.85516 3.37952 3.10567 -3.11082 -0.66453 1.15122 -2.68568 -1.02399 1.42230 -0.92699 -3.00523 1.15426 -0.00052 -2.07876 2.08073 0.92576 -1.15249 3.00700 -3.10619 1.09875 -1.02494 0.00052 -1.15733 2.68400 3.10512 0.66326 0.97494 -1.46691 -2.54789 0.37851 -0.40545 2.52096 1.77581 -1.58096 3.13105 -1.13250 0.66203 2.68166 0.00055 2.03093 -2.02965 2.02239 -2.23042 -0.00781 -2.02065 0.00972 2.23233 -0.00052 0.92562 -0.92670 -2.06881 -1.14268 -2.99500 2.06908 2.99522 1.14290 1.12943 -2.68120 -3.13386 -0.66131 2.52632 -0.98625 -0.34466 2.42596 3.02962 -0.34304 -0.38402 2.52651 0.95535 -1.13296 3.04935 -1.82960 2.36528 0.26440 0.38331 -1.78963 2.48368 -2.53862 1.57162 -0.43826 -0.92062 1.19892 -3.07482 1.18220 -2.98145 -0.97201 -3.04149 -0.92196 1.08749 0.26308 -1.83722 2.42303 2.46495 0.36465 -1.65828 -1.79877 2.38412 0.36118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000022 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.571203e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 15 15 16 16 17 17 18 18 18 20 20 20 22 22 2 3 5 6 15 5 7 8 4 9 10 5 11 12 6 13 14 16 17 18 19 20 21 22 23 24 22 25 26 27 28 1.5029 1.5405 1.6457 1.5028 2.3004 1.5026 1.0963 1.0949 1.5433 1.0989 1.0987 1.5434 1.0983 1.0983 1.5025 1.0958 1.0949 1.3316 1.3257 1.5193 1.0935 1.5252 1.0933 1.555 1.1023 1.1007 1.5566 1.103 1.103 1.1016 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 3 6 1 1 5 5 7 1 1 1 4 4 9 3 3 3 5 5 11 1 2 2 4 1 1 5 5 13 1 1 16 15 15 18 15 15 20 16 16 16 22 22 23 17 17 17 22 22 25 18 18 18 20 20 27 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 3 6 15 5 6 15 15 7 8 7 8 8 4 9 10 9 10 10 5 11 12 11 12 12 4 4 6 6 13 14 13 14 14 16 17 17 18 19 19 20 21 21 22 23 24 23 24 24 22 25 26 25 26 26 20 27 28 27 28 28 111.2772 96.2972 114.6082 88.1505 111.3069 105.4818 117.8962 115.4716 118.3076 116.2013 118.4788 113.978 91.952 112.1458 112.073 115.9125 116.0845 108.0053 91.8522 115.2966 115.3694 112.769 112.7427 108.2092 88.0452 111.2438 96.3264 111.2256 115.3933 118.2603 116.4859 118.3835 113.934 112.4966 113.1948 132.7607 109.704 124.9825 121.7072 114.0619 124.5577 120.0484 106.0086 111.3182 112.2573 110.0436 109.8793 107.3506 112.5052 112.6459 106.1849 109.6063 109.9684 105.632 114.5517 107.2586 109.8791 109.2574 109.2638 106.2926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 5 1 15 3 -1 193.6323 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3 3 6 6 15 15 2 2 2 5 5 5 6 6 6 15 15 15 3 2 2 3 3 15 15 2 2 3 3 6 6 7 7 8 8 1 1 1 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 2 2 4 4 1 1 17 17 1 1 16 16 15 15 15 19 19 19 15 15 15 21 21 21 16 16 16 23 23 23 24 24 24 17 17 17 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 6 6 6 6 6 6 15 15 15 15 15 15 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 7 8 7 8 7 8 4 9 10 4 9 10 4 9 10 4 9 10 4 13 14 13 14 13 14 16 17 16 17 16 17 4 6 4 6 5 11 12 5 11 12 5 11 12 1 2 6 1 2 6 1 2 6 13 14 13 14 18 19 18 19 20 21 20 21 22 23 24 22 23 24 22 25 26 22 25 26 20 27 28 20 27 28 20 27 28 18 27 28 18 27 28 18 27 -178.2365 -38.0745 65.9601 -153.8778 -58.67 81.4921 -53.1125 -172.1872 66.134 -0.0296 -119.1043 119.217 53.042 -66.0327 172.2886 -177.9717 62.9536 -58.7251 0.0296 -66.3104 153.7817 177.9102 38.0023 55.8601 -84.0478 -145.9838 21.6872 -23.2308 144.4403 101.7463 -90.5826 179.3959 -64.8877 37.9314 153.6478 0.0316 116.3636 -116.2902 115.8743 -127.7937 -0.4476 -115.7748 0.5572 127.9034 -0.0296 53.0341 -53.0959 -118.5343 -65.4707 -171.6007 118.5496 171.6132 65.4833 64.7118 -153.6212 -179.5571 -37.8902 144.7476 -56.5074 -19.7476 138.9974 173.5841 -19.6552 -22.0026 144.7582 54.7375 -64.9136 174.7148 -104.8283 135.5206 15.149 21.9622 -102.5383 142.3043 -145.4524 90.0471 -25.1103 -52.7473 68.6931 -176.1741 67.7349 -170.8247 -55.6919 -174.2647 -52.8243 62.3085 15.0732 -105.2648 138.8295 141.231 20.893 -95.0128 -103.0622 136.5998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0180723252 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 0 144.1284 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6.363082 6.749702 5.702710 5.919586 8.081187 7.921799 6.080650 6.292151 3.150541 2.723368 3.179210 2.155896 3.111568 2.183515 4.211081 1.101588 3.071755 2.439704 2.320891 2.999551 0.000000 5.984492 6.662088 6.473030 7.900665 7.594979 6.971292 6.670059 6.808379 6.428752 6.160324 8.436038 8.632465 6.996335 7.362638 3.720150 3.427126 3.397965 2.190584 4.160993 2.184108 4.191876 1.102278 2.502358 2.541180 2.756325 2.327080 1.763466 0.000000 C12H16 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;15;16;17;18;20;22;7;8;9;10;11;12;13;14;19;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4019,-.1565,.0966;1.9532,-1.1709,-.8656;1.8428,1.2703,-.2818;3.3299,.8589,-.3139;2.9869,-.598,.0623;2.1439,-.6549,1.3047;1.6561,-2.2093,-.6774;2.001,-.9072,-1.9271;1.5647,2.0068,.4848;1.4109,1.5959,-1.2382;3.8185,.9411,-1.2941;3.9702,1.3503,.431;1.8558,-1.6526,1.6546;2.357,.0542,2.1113;-.895,-.0826,.1989;-1.356,1.1475,.4176;-1.4727,-1.1983,-.2241;-2.6602,1.3472,-.3357;-1.0806,1.7783,1.2673;-2.9841,-1.2314,-.0217;-.9891,-1.9443,-.8605;-3.598,.1923,.1169;-2.5043,1.302,-1.4259;-3.1271,2.3183,-.1108;-3.2835,-1.8492,.8416;-3.402,-1.7372,-.9084;-3.8563,.3755,1.172;-4.5451,.2363,-.4455; 2.2399137 0.5070018 0.4576426 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= 259 259 259 259 259 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= 259 259 259 259 259 MxSgAt= 28 MxSgA2= 28. 1 0.9988 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. 8443 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197873. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.84D+02 8.34D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.68D+01 1.73D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.38D+00 1.84D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.90D-02 2.30D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 2.44D-04 1.69D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 2.16D-06 1.05D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.56D-08 8.68D-06. 45 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.25D-10 1.10D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.21D-12 9.27D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.03D-14 7.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.02D-14 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 231.684 -6.319 134.794 3.340 -0.585 97.527 207.531 -9.531 154.145 3.909 -0.996 115.496 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 C C H H H H H H H H C C C C H C H C H H H H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.00172 -0.00018 -0.00149 -0.00037 0.00027 -0.00000 0.00020 0.00002 0.00015 -0.00008 0.00014 -0.00011 -0.00022 -0.00002 0.00051 -0.00428 0.00401 -0.00227 0.00069 0.00205 -0.00074 -0.00003 0.00534 -0.00616 0.00617 -0.00523 0.00000 -0.00000 0.96786 -0.10219 -0.83630 -0.20859 0.15241 -0.00277 0.44732 0.03919 0.33962 -0.17227 0.31590 -0.23946 -0.48924 -0.04552 0.28628 -2.40545 2.25322 -1.27758 1.53293 1.15185 -1.65856 -0.01479 11.93489 -13.77274 13.78157 -11.68296 0.00110 -0.01013 0.34536 -0.03646 -0.29841 -0.07443 0.05439 -0.00099 0.15961 0.01398 0.12118 -0.06147 0.11272 -0.08544 -0.17457 -0.01624 0.10215 -0.85833 0.80401 -0.45587 0.54699 0.41101 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-0.000321 0.000478 0.000323 -0.000640 0.000476 -0.000197 0.6193 0.1527 0.7702 -0.5302 0.8049 0.2667 -0.5792 -0.5735 0.5794 -0.0018 -7.0E-4 0.0025 -0.237 -0.095 0.332 -0.085 -0.034 0.119 -0.079 -0.032 0.111 1 C 13 0.9958 -0.0774 -0.0481 0.0389 -0.1163 0.9925 0.0824 0.9902 0.1128 -0.0029 0.0013 0.0016 -0.393 0.178 0.215 -0.14 0.064 0.077 -0.131 0.059 0.072 2 C 13 0.1814 -0.5983 0.7805 0.8035 0.5477 0.2331 -0.567 0.5849 0.5801 -0.0025 -6.0E-4 0.0031 -0.338 -0.079 0.417 -0.121 -0.028 0.149 -0.113 -0.026 0.139 3 C 13 0.6227 0.6121 -0.4873 0.2864 0.4013 0.87 0.7281 -0.6814 0.0746 -4.0E-4 0.0 4.0E-4 -0.058 0.002 0.055 -0.021 0.001 0.02 -0.019 0.001 0.018 4 C 13 0.4025 -0.325 0.8558 0.4863 0.868 0.1009 0.7756 -0.3755 -0.5074 -0.0055 -0.0016 0.0071 -0.737 -0.219 0.956 -0.263 -0.078 0.341 -0.246 -0.073 0.319 5 C 13 0.0584 0.9982 0.0161 -0.1717 -0.0059 0.9851 0.9834 -0.0603 0.1711 -0.0023 -0.0015 0.0038 -0.313 -0.202 0.515 -0.112 -0.072 0.184 -0.104 -0.067 0.172 6 C 13 -0.5545 0.8307 0.0491 -0.0612 -0.0995 0.9932 0.8299 0.5477 0.106 -3.0E-4 1.0E-4 2.0E-4 -0.146 0.035 0.111 -0.052 0.013 0.04 -0.049 0.012 0.037 7 H 1 -0.5423 -0.3259 0.7744 0.8322 -0.0821 0.5483 -0.1151 0.9418 0.3158 -2.0E-4 1.0E-4 1.0E-4 -0.109 0.032 0.077 -0.039 0.011 0.027 -0.036 0.011 0.026 8 H 1 0.9187 0.3949 -0.0078 -0.3855 0.9007 0.2003 0.0861 -0.181 0.9797 -3.0E-4 -1.0E-4 4.0E-4 -0.15 -0.057 0.208 -0.054 -0.021 0.074 -0.05 -0.019 0.069 9 H 1 -0.3294 -0.0318 0.9437 0.2535 0.9598 0.1209 0.9095 -0.279 0.3081 -2.0E-4 0.0 2.0E-4 -0.117 0.024 0.092 -0.042 0.009 0.033 -0.039 0.008 0.031 10 H 1 -0.3381 0.6442 0.6861 0.8066 -0.1772 0.5639 0.4848 0.7441 -0.4597 -0.0 -0.0 1.0E-4 -0.021 -0.01 0.031 -0.008 -0.004 0.011 -0.007 -0.003 0.011 11 H 1 0.9971 0.0501 0.0566 -0.0407 -0.2743 0.9608 -0.0637 0.9603 0.2715 -0.0 0.0 0.0 -0.019 0.006 0.013 -0.007 0.002 0.005 -0.006 0.002 0.004 12 H 1 0.8027 0.4905 0.3392 -0.4157 0.0522 0.908 -0.4276 0.8699 -0.2458 -3.0E-4 -0.0 3.0E-4 -0.167 -0.008 0.175 -0.06 -0.003 0.062 -0.056 -0.003 0.058 13 H 1 -0.1811 0.9606 -0.2109 0.9558 0.1214 -0.2678 0.2317 0.2501 0.9401 -2.0E-4 -1.0E-4 3.0E-4 -0.119 -0.032 0.151 -0.043 -0.011 0.054 -0.04 -0.011 0.05 14 H 1 -0.3102 0.698 0.6454 0.936 0.1053 0.3359 0.1665 0.7083 -0.686 -0.0551 0.0044 0.0506 -7.388 0.597 6.792 -2.636 0.213 2.423 -2.464 0.199 2.265 15 C 13 -0.5229 0.475 0.7078 0.6308 0.7741 -0.0535 0.5733 -0.4185 0.7044 -0.2892 0.0014 0.2878 -38.81 0.186 38.624 -13.848 0.066 13.782 -12.946 0.062 12.884 16 C 13 0.5779 0.4317 0.6926 -0.6256 0.7793 0.0364 -0.524 -0.4543 0.7204 -0.2754 -0.0018 0.2772 -36.961 -0.243 37.204 -13.189 -0.087 13.275 -12.329 -0.081 12.41 17 C 13 -0.5864 0.1535 0.7953 -0.0121 0.9801 -0.1981 0.8099 0.1259 0.5729 -0.0318 -0.0023 0.0341 -4.274 -0.306 4.579 -1.525 -0.109 1.634 -1.426 -0.102 1.527 18 C 13 0.3318 0.662 0.6721 0.8938 -0.4484 5.0E-4 -0.3017 -0.6006 0.7405 -0.025 0.0 0.0249 -13.326 0.025 13.301 -4.755 0.009 4.746 -4.445 0.008 4.437 19 H 1 0.8076 -0.1404 0.5727 0.0521 0.9844 0.1678 -0.5874 -0.1057 0.8024 -0.0331 0.0023 0.0309 -4.448 0.307 4.142 -1.587 0.109 1.478 -1.484 0.102 1.381 20 C 13 -0.2629 0.6344 0.7269 0.9176 0.3973 -0.0148 0.2982 -0.6631 0.6866 -0.0224 -1.0E-4 0.0225 -11.969 -0.049 12.018 -4.271 -0.017 4.288 -3.992 -0.016 4.009 21 H 1 0.5111 0.7214 0.4674 -0.6933 0.0245 0.7202 -0.5081 0.6921 -0.5126 -0.0063 2.0E-4 0.0061 -0.842 0.026 0.816 -0.301 0.009 0.291 -0.281 0.009 0.272 22 C 13 0.8448 -0.104 0.5249 0.0486 0.9918 0.1183 -0.5329 -0.0744 0.8429 -0.0046 -0.0016 0.0062 -2.479 -0.837 3.317 -0.885 -0.299 1.183 -0.827 -0.279 1.106 23 H 1 0.4863 0.8738 0.0046 0.504 -0.2849 0.8154 0.7137 -0.3942 -0.5789 -0.0044 0.0011 0.0033 -2.324 0.578 1.746 -0.829 0.206 0.623 -0.775 0.193 0.582 24 H 1 0.7185 0.3426 -0.6053 0.5307 0.2924 0.7955 -0.4496 0.8928 -0.0283 -0.0032 -0.001 0.0042 -1.715 -0.543 2.259 -0.612 -0.194 0.806 -0.572 -0.181 0.753 25 H 1 -0.5308 0.119 0.8391 5.0E-4 0.9901 -0.1401 0.8475 0.0739 0.5256 -0.006 0.0015 0.0045 -3.205 0.821 2.384 -1.143 0.293 0.851 -1.069 0.274 0.795 26 H 1 -0.441 0.698 -0.5643 0.742 -0.0702 -0.6667 0.505 0.7127 0.4869 -6.0E-4 0.0 6.0E-4 -0.347 0.009 0.338 -0.124 0.003 0.121 -0.116 0.003 0.113 27 H 1 -5.26476313e-01 2.55407477e-01 -1.78297571e-02 2.31684340e+02 -6.31892162e+00 1.34794476e+02 3.34034683e+00 -5.84983283e-01 9.75270575e+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 6 6 1 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 1 1 1 1 1 1 -0.003332522 -0.000237413 0.000144071 0.000002031 0.000000059 0.000000055 -0.000000197 -0.000000841 -0.000000780 0.000000512 -0.000000045 -0.000000297 -0.000000732 -0.000000772 0.000000407 -0.000001223 -0.000001152 0.000001481 0.000000429 -0.000000575 0.000000552 -0.000000085 -0.000000560 -0.000000352 -0.000000173 -0.000000101 -0.000000399 -0.000000528 -0.000000380 -0.000000395 -0.000000359 -0.000000857 -0.000001007 -0.000000204 -0.000000257 -0.000000554 0.000000325 0.000000420 -0.000000402 -0.000000232 0.000000616 0.000000003 0.003334223 0.000237464 -0.000147048 -0.000000148 -0.000000360 0.000000846 -0.000000738 0.000000083 0.000001214 -0.000000765 0.000000296 -0.000000586 -0.000001050 0.000000282 -0.000000349 0.000001065 -0.000000037 0.000000097 0.000000341 -0.000000145 0.000000654 0.000000210 0.000000571 0.000000102 -0.000000071 -0.000000015 0.000000299 -0.000000224 0.000000936 -0.000000123 0.000000228 0.000000580 0.000000604 0.000000276 0.000000565 0.000000945 -0.000000229 0.000000933 0.000000452 -0.000000161 0.000000705 0.000000509 0.003334223 0.000516143 (Enter /opt/g16/c02-avx2/g16/l716.exe) 0.9971 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. 8443 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197873. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.81D+02 8.29D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.65D+01 1.73D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.37D+00 1.84D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.86D-02 2.27D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 2.37D-04 1.68D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 2.11D-06 1.06D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.54D-08 8.61D-06. 45 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.25D-10 1.05D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.21D-12 8.92D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.03D-14 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9951 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. 8443 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197873. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.79D+02 8.22D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.62D+01 1.72D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.36D+00 1.83D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.83D-02 2.24D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 2.31D-04 1.66D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 2.07D-06 1.06D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.52D-08 8.59D-06. 44 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.24D-10 9.85D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.21D-12 8.74D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.03D-14 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9929 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. 8443 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197873. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.76D+02 8.16D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.59D+01 1.72D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.35D+00 1.83D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.81D-02 2.22D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 2.25D-04 1.64D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 2.03D-06 1.06D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.49D-08 8.54D-06. 44 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.22D-10 9.25D-07. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.20D-12 8.60D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.04D-14 7.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9906 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. 8443 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197873. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.73D+02 8.09D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.56D+01 1.72D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.34D+00 1.83D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.78D-02 2.19D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 2.20D-04 1.63D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 1.99D-06 1.07D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.47D-08 8.47D-06. 44 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.20D-10 8.71D-07. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.17D-12 8.58D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.01D-14 7.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9881 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. 8443 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197873. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.70D+02 8.03D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.54D+01 1.72D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.33D+00 1.83D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.76D-02 2.17D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 2.15D-04 1.61D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 1.95D-06 1.07D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 1.45D-08 8.37D-06. 44 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.19D-10 8.24D-07. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.15D-12 8.39D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 9.90D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0764 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. 8443 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197873. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.43D+02 6.11D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.29D+01 1.77D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.23D+00 2.00D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.35D-02 3.06D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.49D-04 2.77D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.58D-06 1.87D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.01D-08 1.86D-05. 43 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.15D-10 1.39D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.72D-12 1.14D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.48D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0756 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.42D+02 6.05D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.28D+01 1.77D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.22D+00 2.01D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.32D-02 3.07D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.45D-04 2.84D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.54D-06 1.94D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.97D-08 2.25D-05. 43 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.11D-10 1.71D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.69D-12 1.12D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.44D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0749 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.41D+02 5.99D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.26D+01 1.78D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.20D+00 2.01D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.28D-02 3.08D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.40D-04 2.88D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.52D-06 1.91D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.94D-08 2.26D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.08D-10 1.71D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.66D-12 1.11D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.43D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0742 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.40D+02 5.93D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.25D+01 1.78D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.19D+00 2.01D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.24D-02 3.09D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.36D-04 2.92D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.50D-06 1.90D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.91D-08 2.25D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.05D-10 1.70D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.63D-12 1.10D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.40D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0736 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.39D+02 5.87D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.23D+01 1.77D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.17D+00 2.01D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.20D-02 3.09D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.31D-04 2.94D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.47D-06 1.89D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.87D-08 2.22D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.02D-10 1.68D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.60D-12 1.09D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.38D-14 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0743 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.40D+02 5.92D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.25D+01 1.77D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.19D+00 2.02D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.24D-02 3.11D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.36D-04 2.92D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.50D-06 1.92D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.91D-08 2.26D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.06D-10 1.71D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.64D-12 1.11D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.41D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0731 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.40D+02 5.87D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.24D+01 1.77D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.18D+00 2.03D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.23D-02 3.15D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.41D-04 2.94D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.59D-06 2.02D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.96D-08 2.30D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.12D-10 1.73D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.70D-12 1.14D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.47D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 5.65D-15 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0737 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.40D+02 5.92D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.25D+01 1.77D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.20D+00 2.04D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.27D-02 3.16D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.48D-04 2.92D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.65D-06 2.04D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.02D-08 2.33D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.18D-10 1.76D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.76D-12 1.18D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.52D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0676 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.40D+02 5.86D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.25D+01 1.77D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.20D+00 2.05D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.33D-02 3.22D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.68D-04 2.92D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.95D-06 2.25D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.19D-08 2.39D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.30D-10 1.78D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.88D-12 1.29D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.64D-14 1.33D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.36D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0622 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.40D+02 5.78D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.24D+01 1.77D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.20D+00 2.04D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.32D-02 3.22D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.68D-04 2.91D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.98D-06 2.30D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.19D-08 2.35D-05. 43 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.27D-10 1.74D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.86D-12 1.28D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.62D-14 1.31D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.34D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0607 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.41D+02 5.82D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.26D+01 1.77D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.21D+00 2.05D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.37D-02 3.24D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.74D-04 2.90D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.03D-06 2.33D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.24D-08 2.38D-05. 43 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.31D-10 1.74D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.90D-12 1.28D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.67D-14 1.35D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.38D-16 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 6.77D-15 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0569 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.41D+02 5.85D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.27D+01 1.78D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.23D+00 2.08D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.43D-02 3.27D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.81D-04 2.88D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.10D-06 2.35D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.30D-08 2.42D-05. 43 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.37D-10 1.80D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.97D-12 1.34D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.73D-14 1.40D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.42D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0453 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.42D+02 5.81D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.29D+01 1.78D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.25D+00 2.08D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.47D-02 3.26D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.87D-04 2.84D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.16D-06 2.38D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.35D-08 2.43D-05. 43 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.42D-10 1.81D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.99D-12 1.36D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.75D-14 1.40D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.45D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0292 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.43D+02 5.76D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.31D+01 1.77D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.27D+00 2.08D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.52D-02 3.25D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.90D-04 2.78D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.18D-06 2.42D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.39D-08 2.43D-05. 43 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.47D-10 1.81D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.02D-12 1.37D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.77D-14 1.42D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.48D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0166 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.45D+02 5.73D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.33D+01 1.77D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.28D+00 2.08D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.57D-02 3.24D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.94D-04 2.72D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.20D-06 2.43D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.43D-08 2.43D-05. 43 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.53D-10 1.83D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.07D-12 1.37D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.81D-14 1.44D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.51D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1.0059 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.46D+02 5.72D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.36D+01 1.77D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.30D+00 2.08D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.62D-02 3.24D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.98D-04 2.66D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.23D-06 2.43D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.47D-08 2.40D-05. 43 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.57D-10 1.81D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.09D-12 1.36D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.83D-14 1.44D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.53D-16 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9935 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.47D+02 5.69D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.38D+01 1.77D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.31D+00 2.07D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.66D-02 3.22D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.01D-04 2.60D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.26D-06 2.42D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.50D-08 2.37D-05. 43 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.60D-10 1.78D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.11D-12 1.35D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.85D-14 1.41D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.54D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9813 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.48D+02 5.66D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.40D+01 1.77D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.33D+00 2.06D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.70D-02 3.20D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.05D-04 2.54D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.28D-06 2.40D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.53D-08 2.33D-05. 43 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.63D-10 1.77D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.11D-12 1.36D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.84D-14 1.36D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.53D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9666 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.50D+02 5.62D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.42D+01 1.77D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.34D+00 2.05D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.75D-02 3.18D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.09D-04 2.60D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.30D-06 2.38D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.57D-08 2.33D-05. 43 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.67D-10 1.78D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.14D-12 1.39D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.86D-14 1.37D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.55D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9482 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.51D+02 5.56D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.44D+01 1.76D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.35D+00 2.04D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.80D-02 3.15D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.13D-04 2.69D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.32D-06 2.37D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.61D-08 2.32D-05. 43 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.72D-10 1.77D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.17D-12 1.40D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.90D-14 1.40D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.59D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9275 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.53D+02 5.49D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.46D+01 1.76D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.36D+00 2.02D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.85D-02 3.12D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.16D-04 2.75D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.35D-06 2.35D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.66D-08 2.29D-05. 43 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.77D-10 1.74D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.20D-12 1.41D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.94D-14 1.41D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.63D-16 1.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.9055 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.55D+02 5.42D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.48D+01 1.76D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.37D+00 2.00D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.90D-02 3.21D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.20D-04 2.77D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.39D-06 2.33D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.71D-08 2.26D-05. 43 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.82D-10 1.71D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.23D-12 1.41D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.99D-14 1.42D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.67D-16 1.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.08D-14 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8832 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.56D+02 5.34D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.50D+01 1.76D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.38D+00 1.97D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.95D-02 3.40D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.24D-04 2.78D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.43D-06 2.30D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.77D-08 2.23D-05. 43 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.88D-10 1.67D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.26D-12 1.42D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.02D-14 1.42D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.70D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8612 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.58D+02 5.27D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.52D+01 1.75D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.39D+00 1.93D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.00D-02 3.57D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.28D-04 2.78D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.47D-06 2.27D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.82D-08 2.20D-05. 43 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.93D-10 1.65D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.28D-12 1.42D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.05D-14 1.40D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.73D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 641 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8395 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.60D+02 5.20D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.54D+01 1.74D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.40D+00 1.89D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.04D-02 3.72D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.33D-04 2.77D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.51D-06 2.23D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.87D-08 2.16D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.97D-10 1.63D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.30D-12 1.41D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.08D-14 1.38D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.77D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.8181 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.62D+02 5.13D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.56D+01 1.74D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.41D+00 1.83D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.09D-02 3.87D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.37D-04 2.77D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.55D-06 2.18D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.92D-08 2.14D-05. 43 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.02D-10 1.63D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.32D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.06D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7974 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.64D+02 5.07D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.58D+01 1.73D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.43D+00 1.77D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.14D-02 4.00D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.42D-04 2.78D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.59D-06 2.13D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.97D-08 2.11D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.07D-10 1.62D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.34D-12 1.33D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.08D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7789 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.66D+02 5.01D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.60D+01 1.72D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.44D+00 1.81D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.18D-02 4.12D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.47D-04 2.77D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.65D-06 2.12D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.02D-08 2.09D-05. 44 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.10D-10 1.60D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.34D-12 1.36D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.05D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7661 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.67D+02 5.09D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.62D+01 1.72D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.44D+00 1.83D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.21D-02 4.19D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.53D-04 2.74D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.71D-06 2.12D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.07D-08 2.05D-05. 44 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.13D-10 1.55D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.36D-12 1.40D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.06D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 9.13D-15 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7489 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.69D+02 5.23D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.64D+01 1.71D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.45D+00 1.86D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.25D-02 4.29D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.59D-04 2.71D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.78D-06 2.13D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.14D-08 2.02D-05. 44 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.16D-10 1.50D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.38D-12 1.45D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.08D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7311 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.71D+02 5.37D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.67D+01 1.70D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.46D+00 1.90D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.30D-02 4.40D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.65D-04 2.69D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.85D-06 2.15D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.20D-08 2.01D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.20D-10 1.47D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.40D-12 1.49D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.13D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7177 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.72D+02 5.48D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.69D+01 1.69D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.47D+00 1.93D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.33D-02 4.48D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.71D-04 2.67D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.91D-06 2.18D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.27D-08 2.04D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.23D-10 1.46D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.39D-12 1.51D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.11D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6969 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.75D+02 5.63D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.71D+01 1.69D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.48D+00 1.97D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.38D-02 4.59D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.76D-04 2.71D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.97D-06 2.19D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.31D-08 2.00D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.25D-10 1.43D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.40D-12 1.51D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.10D-14 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6757 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.77D+02 5.78D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.74D+01 1.68D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.49D+00 2.02D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.43D-02 4.70D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.81D-04 2.76D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.02D-06 2.20D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.36D-08 1.97D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.27D-10 1.41D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.40D-12 1.50D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.09D-14 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6536 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.79D+02 5.92D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.76D+01 1.67D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.50D+00 2.07D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.48D-02 4.81D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.86D-04 2.81D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.08D-06 2.21D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.40D-08 1.97D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.30D-10 1.45D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.42D-12 1.43D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.10D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 637 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6301 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.82D+02 6.07D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.78D+01 1.65D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.50D+00 2.12D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.54D-02 4.91D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.91D-04 2.84D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.13D-06 2.22D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.45D-08 1.99D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.33D-10 1.49D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.44D-12 1.40D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.10D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 637 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6054 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.85D+02 6.21D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.80D+01 1.64D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.51D+00 2.17D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.59D-02 5.01D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.96D-04 2.86D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.19D-06 2.23D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.51D-08 2.01D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.37D-10 1.53D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.46D-12 1.36D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.10D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 636 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 138.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5800 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.87D+02 6.36D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.83D+01 1.62D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.52D+00 2.21D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.65D-02 5.09D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.02D-04 2.88D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.25D-06 2.24D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.57D-08 2.03D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.41D-10 1.56D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.48D-12 1.33D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.10D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 7.95D-15 Solved reduced A of dimension 636 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5547 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.90D+02 6.49D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.85D+01 1.61D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.52D+00 2.25D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.70D-02 5.17D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.08D-04 2.89D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.31D-06 2.25D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.63D-08 2.04D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.44D-10 1.59D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.51D-12 1.33D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.11D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 636 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5303 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=1984197880. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.93D+02 6.63D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.87D+01 1.59D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.53D+00 2.29D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.76D-02 5.23D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.14D-04 2.90D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.38D-06 2.26D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.69D-08 2.04D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.48D-10 1.61D-06. 7 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.54D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.11D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5063 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. 8443 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197873. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.96D+02 6.75D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.89D+01 1.57D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.53D+00 2.32D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.81D-02 5.28D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.19D-04 2.89D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.43D-06 2.27D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.74D-08 2.04D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.51D-10 1.62D-06. 7 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.56D-12 1.31D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.11D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4830 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. 8443 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197873. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 1.99D+02 6.88D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.91D+01 1.55D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.54D+00 2.36D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.86D-02 5.32D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.24D-04 2.87D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.47D-06 2.27D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.79D-08 2.04D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.54D-10 1.62D-06. 7 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.57D-12 1.28D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.10D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4602 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. 8443 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197873. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.02D+02 6.99D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.93D+01 1.54D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.54D+00 2.39D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.92D-02 5.35D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.28D-04 2.84D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.50D-06 2.26D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.83D-08 2.03D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.56D-10 1.62D-06. 7 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.58D-12 1.26D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.10D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4379 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. 8443 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197873. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.05D+02 7.11D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.96D+01 1.52D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.55D+00 2.41D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.97D-02 5.38D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.33D-04 2.80D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.53D-06 2.24D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.87D-08 2.01D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.59D-10 1.61D-06. 7 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.60D-12 1.23D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.10D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4159 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. 8443 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197873. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.08D+02 7.21D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 3.98D+01 1.50D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.55D+00 2.43D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.01D-02 5.39D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.37D-04 2.76D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.56D-06 2.22D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.90D-08 2.00D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.62D-10 1.61D-06. 7 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.61D-12 1.19D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.09D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3942 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. 8443 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197873. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.11D+02 7.32D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.00D+01 1.48D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.55D+00 2.45D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.06D-02 5.40D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.41D-04 2.71D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.58D-06 2.20D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.94D-08 1.97D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.64D-10 1.60D-06. 7 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.61D-12 1.18D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.07D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 640 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3728 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. 8443 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197873. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.14D+02 7.42D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.02D+01 1.46D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.55D+00 2.46D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.10D-02 5.40D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.43D-04 2.67D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.58D-06 2.16D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.96D-08 1.94D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.66D-10 1.60D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.62D-12 1.16D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.07D-14 9.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3517 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. 8443 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197873. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.17D+02 7.52D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.05D+01 1.44D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.56D+00 2.47D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.13D-02 5.39D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.46D-04 2.62D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.59D-06 2.13D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.97D-08 1.90D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.68D-10 1.58D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.63D-12 1.15D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.06D-14 9.40D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3311 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. 8443 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197873. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.20D+02 7.62D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.07D+01 1.42D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.56D+00 2.47D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.15D-02 5.38D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.47D-04 2.57D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.58D-06 2.08D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.99D-08 1.86D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.70D-10 1.56D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.64D-12 1.14D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.06D-14 9.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3108 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. 8443 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197873. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.23D+02 7.71D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.10D+01 1.40D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.56D+00 2.47D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.17D-02 5.36D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.48D-04 2.52D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.56D-06 2.03D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.99D-08 1.95D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.72D-10 1.55D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.64D-12 1.12D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.06D-14 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2908 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. 8443 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197873. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.26D+02 7.80D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.12D+01 1.38D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.56D+00 2.46D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.19D-02 5.33D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.49D-04 2.47D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.55D-06 1.98D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 5.00D-08 2.04D-05. 42 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.74D-10 1.54D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.65D-12 1.12D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.06D-14 9.87D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 639 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2708 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. 8443 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197873. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.28D+02 7.88D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.15D+01 1.36D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.55D+00 2.45D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.19D-02 5.30D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.49D-04 2.41D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.52D-06 2.00D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 5.00D-08 2.12D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.76D-10 1.54D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.67D-12 1.14D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.08D-14 9.90D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2512 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. 8443 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197873. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.31D+02 7.96D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.18D+01 1.33D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.55D+00 2.43D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.20D-02 5.27D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.50D-04 2.38D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.52D-06 2.01D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 5.02D-08 2.18D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.81D-10 1.54D-06. 6 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.69D-12 1.19D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.09D-14 9.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 638 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2316 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. 8443 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197873. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.34D+02 8.04D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.21D+01 1.31D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.55D+00 2.40D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.19D-02 5.24D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.50D-04 2.37D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.51D-06 2.00D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 5.03D-08 2.21D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.85D-10 1.54D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.71D-12 1.22D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.11D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 637 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2124 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.37D+02 8.12D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.24D+01 1.29D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.54D+00 2.37D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.17D-02 5.20D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.50D-04 2.37D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.48D-06 1.99D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 5.03D-08 2.22D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.89D-10 1.57D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.73D-12 1.24D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.11D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 637 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1933 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.40D+02 8.20D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.27D+01 1.27D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.53D+00 2.33D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.13D-02 5.16D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.48D-04 2.36D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.45D-06 1.97D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 5.02D-08 2.22D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.93D-10 1.63D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.75D-12 1.23D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.12D-14 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 637 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1745 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.43D+02 8.27D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.30D+01 1.25D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.53D+00 2.28D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.07D-02 5.11D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.45D-04 2.36D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.41D-06 1.94D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 5.01D-08 2.21D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.97D-10 1.70D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.78D-12 1.20D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.14D-14 9.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 637 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1558 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.46D+02 8.34D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.34D+01 1.23D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.51D+00 2.22D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 4.00D-02 5.07D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.40D-04 2.34D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.36D-06 1.89D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 5.00D-08 2.19D-05. 41 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 4.00D-10 1.76D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.81D-12 1.14D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.17D-14 9.87D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 637 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1370 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.49D+02 8.42D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.37D+01 1.21D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.50D+00 2.20D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.91D-02 5.02D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.35D-04 2.33D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.29D-06 1.88D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.97D-08 2.14D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 4.03D-10 1.81D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.84D-12 1.07D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.21D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 636 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1181 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.52D+02 8.49D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.41D+01 1.18D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.49D+00 2.17D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.80D-02 4.96D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.27D-04 2.30D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.18D-06 1.95D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.90D-08 2.06D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 4.03D-10 1.84D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.85D-12 1.08D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.22D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 9.59D-15 Solved reduced A of dimension 636 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0987 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.54D+02 8.56D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.45D+01 1.17D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.47D+00 2.12D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.65D-02 4.92D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.15D-04 2.29D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.02D-06 1.97D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.78D-08 1.95D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.98D-10 1.85D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.83D-12 1.18D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.21D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 636 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0793 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.57D+02 8.63D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.49D+01 1.15D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.45D+00 2.06D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.46D-02 4.83D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 5.02D-04 2.29D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.83D-06 1.97D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.62D-08 1.97D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.91D-10 1.83D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.79D-12 1.27D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.19D-14 9.95D-09. InvSVY: IOpt=1 It= 1 EMax= 6.28D-15 Solved reduced A of dimension 636 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0611 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.60D+02 8.72D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.54D+01 1.13D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.44D+00 1.96D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 3.24D-02 4.68D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.87D-04 2.37D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.63D-06 1.95D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.42D-08 1.97D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.80D-10 1.79D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.74D-12 1.32D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.15D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 636 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0447 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.63D+02 8.83D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.59D+01 1.11D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.42D+00 1.82D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.98D-02 4.46D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.66D-04 2.49D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.41D-06 1.90D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 4.16D-08 1.92D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.65D-10 1.73D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.67D-12 1.35D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.10D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 7.73D-15 Solved reduced A of dimension 636 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0301 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.66D+02 8.93D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.63D+01 1.08D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.40D+00 1.63D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.70D-02 4.16D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 4.39D-04 2.67D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 4.15D-06 1.79D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.82D-08 1.86D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.43D-10 1.66D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.58D-12 1.37D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.04D-14 1.17D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.80D-16 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 637 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0177 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.69D+02 9.01D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.67D+01 1.04D+00. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.38D+00 1.37D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.39D-02 3.76D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.97D-04 2.91D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.84D-06 1.60D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 3.40D-08 1.73D-05. 40 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 3.12D-10 1.72D-06. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.47D-12 1.33D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.99D-14 1.19D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.78D-16 1.31D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 637 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0092 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.71D+02 9.09D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.71D+01 9.85D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.37D+00 1.26D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.13D-02 3.33D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.42D-04 3.16D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.53D-06 1.52D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.96D-08 1.53D-05. 38 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.74D-10 1.70D-06. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.34D-12 1.24D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.98D-14 1.24D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.90D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.91D-13 Solved reduced A of dimension 634 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0089 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.73D+02 9.15D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.73D+01 9.28D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.38D+00 1.28D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.13D-02 3.31D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.42D-04 3.13D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.55D-06 1.56D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.98D-08 1.56D-05. 38 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.78D-10 1.73D-06. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.39D-12 1.26D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.02D-14 1.27D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.93D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 7.84D-14 Solved reduced A of dimension 634 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0075 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.75D+02 9.21D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.76D+01 8.52D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.38D+00 1.29D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.08D-02 3.20D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.28D-04 3.15D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.49D-06 1.59D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.90D-08 1.52D-05. 38 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.72D-10 1.72D-06. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.39D-12 1.27D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.02D-14 1.27D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 2.00D-16 1.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.13D-12 Solved reduced A of dimension 634 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0075 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.73D+02 9.16D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.74D+01 9.32D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.38D+00 1.27D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.08D-02 3.19D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.27D-04 3.17D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.48D-06 1.58D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.87D-08 1.48D-05. 38 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.66D-10 1.69D-06. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.34D-12 1.26D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.00D-14 1.24D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.96D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 3.37D-14 Solved reduced A of dimension 634 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0061 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.72D+02 9.12D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.74D+01 9.73D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.38D+00 1.25D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 2.02D-02 3.06D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 3.08D-04 3.21D-03. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 3.37D-06 1.58D-04. 84 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.74D-08 1.36D-05. 38 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 2.48D-10 1.61D-06. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 2.24D-12 1.22D-07. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.94D-14 1.16D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 1.96D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.98D-14 Solved reduced A of dimension 634 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.71D+02 9.06D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.73D+01 9.80D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.36D+00 1.25D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.59D-02 1.49D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 1.06D-04 8.47D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.97D-07 4.35D-05. 76 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.74D-09 3.64D-06. 20 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.38D-11 4.22D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 6.73D-14 3.57D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 8.77D-16 8.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 605 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.67D+02 8.96D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.65D+01 9.89D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.33D+00 1.29D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.56D-02 1.60D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 1.05D-04 8.39D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.89D-07 4.42D-05. 77 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.66D-09 3.52D-06. 18 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.20D-11 2.96D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 6.59D-14 4.07D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 5.58D-16 8.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 606 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.62D+02 8.86D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.57D+01 9.91D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.31D+00 1.31D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.53D-02 1.69D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 1.03D-04 8.45D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.82D-07 4.36D-05. 77 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.62D-09 3.40D-06. 18 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.16D-11 2.03D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 7.11D-14 5.87D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 6.19D-16 7.75D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 5.38D-17 2.29D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 606 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.59D+02 8.76D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.50D+01 9.92D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.29D+00 1.31D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.50D-02 1.75D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 1.01D-04 8.87D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.75D-07 4.12D-05. 76 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.59D-09 3.28D-06. 19 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.16D-11 2.58D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 6.45D-14 3.52D-08. 1 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 5.05D-16 5.44D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 4.71D-17 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.37D-15 Solved reduced A of dimension 606 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.55D+02 8.67D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.43D+01 9.90D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.27D+00 1.30D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.47D-02 1.79D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 1.00D-04 9.21D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.69D-07 4.20D-05. 76 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.57D-09 3.18D-06. 21 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.13D-11 1.96D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 4.83D-14 2.46D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 3.45D-16 5.63D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 607 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.51D+02 8.58D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.38D+01 9.92D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.25D+00 1.28D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.44D-02 1.82D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 9.89D-05 9.48D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.66D-07 4.31D-05. 76 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.71D-09 6.15D-06. 19 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.42D-11 3.26D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 6.33D-14 2.29D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 7.48D-16 7.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 604 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 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. 8436 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197866. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.48D+02 8.51D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.33D+01 9.91D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.23D+00 1.25D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.42D-02 1.83D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 9.80D-05 9.63D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.63D-07 4.39D-05. 76 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.57D-09 3.23D-06. 21 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.33D-11 2.97D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 8.05D-14 5.12D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.01D-15 5.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 606 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 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. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.45D+02 8.44D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.28D+01 9.84D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.22D+00 1.22D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.41D-02 1.83D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 9.73D-05 9.69D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.60D-07 4.45D-05. 74 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.55D-09 3.24D-06. 21 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.15D-11 2.52D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 7.94D-14 6.47D-08. 3 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.83D-15 8.21D-09. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 5.33D-17 1.80D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 606 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. -0.0000 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. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.43D+02 8.37D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.24D+01 9.75D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.21D+00 1.19D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.39D-02 1.82D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 9.68D-05 9.66D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.59D-07 4.50D-05. 73 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.56D-09 3.25D-06. 17 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.15D-11 2.66D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 1.00D-13 1.03D-07. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 3.53D-15 1.36D-08. 1 vectors produced by pass 10 Test12= 2.06D-14 1.15D-09 XBig12= 6.18D-17 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 600 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 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. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.40D+02 8.32D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.20D+01 9.64D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.20D+00 1.15D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.38D-02 1.81D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 9.68D-05 9.56D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.61D-07 4.52D-05. 76 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.77D-09 4.49D-06. 18 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.40D-11 3.12D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 7.72D-14 5.29D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 2.81D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 1.27D-14 Solved reduced A of dimension 603 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 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. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.38D+02 8.25D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.16D+01 9.51D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.19D+00 1.12D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.37D-02 1.79D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 9.68D-05 9.36D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.61D-07 4.52D-05. 73 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.58D-09 3.26D-06. 20 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.16D-11 2.25D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 5.36D-14 2.33D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 5.73D-16 5.72D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 604 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 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. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.37D+02 8.24D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.15D+01 9.39D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.19D+00 1.11D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.38D-02 1.80D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 9.75D-05 9.39D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.66D-07 4.47D-05. 73 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.61D-09 3.39D-06. 23 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.17D-11 2.32D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 5.08D-14 2.52D-08. 1 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 8.46D-16 9.00D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 606 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 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. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.40D+02 8.33D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.21D+01 9.32D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.20D+00 1.15D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.40D-02 1.83D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 9.88D-05 9.58D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.71D-07 4.45D-05. 74 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.77D-09 5.12D-06. 19 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.42D-11 3.50D-07. 3 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 6.72D-14 3.73D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 1.68D-15 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 602 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 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. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.40D+02 8.33D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.21D+01 9.31D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.20D+00 1.15D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.40D-02 1.83D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 9.88D-05 9.58D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.71D-07 4.45D-05. 73 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.62D-09 3.35D-06. 20 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.19D-11 2.48D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 6.38D-14 3.92D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 6.25D-16 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 604 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 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. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.40D+02 8.33D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.21D+01 9.31D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.20D+00 1.15D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.40D-02 1.83D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 9.88D-05 9.58D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.71D-07 4.45D-05. 73 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.62D-09 3.35D-06. 20 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.19D-11 2.48D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 6.38D-14 3.92D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 6.26D-16 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 604 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 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. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.40D+02 8.33D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.21D+01 9.31D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.20D+00 1.15D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.40D-02 1.83D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 9.88D-05 9.58D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.71D-07 4.45D-05. 73 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.62D-09 3.35D-06. 20 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.19D-11 2.48D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 6.38D-14 3.92D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 6.25D-16 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 604 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.0000 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. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.40D+02 8.33D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.21D+01 9.31D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.20D+00 1.15D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.40D-02 1.83D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 9.88D-05 9.58D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.71D-07 4.45D-05. 73 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.62D-09 3.35D-06. 20 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.19D-11 2.48D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 6.38D-14 3.92D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 6.25D-16 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 604 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -466.033851679838 -466.094021345171 -0.060169665333 -466.164751607150 -0.070730261979 -466.183230541522 -0.018478934372 -466.186745077044 -0.003514535522 -466.189592043148 -0.002846966103 -466.190649942026 -0.001057898879 -466.191433408868 -0.000783466841 -466.192394159150 -0.000960750283 -466.193007377573 -0.000613218423 -466.193393968776 -0.000386591203 -466.193553996976 -0.000160028201 -466.193703262854 -0.000149265877 -466.193771192509 -0.000067929655 -466.193784343097 -0.000013150588 -466.193786352174 -0.000002009077 -466.193786533831 -0.000000181658 -466.193786614295 -0.000000080463 -466.193786628807 -0.000000014512 -466.193786637454 -0.000000008647 -466.193786639294 -0.000000001840 -466.193786639997 -0.000000000703 -466.193786640141 -0.000000000144 -466.193786640163 -0.000000000023 -466.193786640171 -0.000000000007 -466.193786640168 0.000000000002 -466.193786640 26 0.0000 4.605948392335e+02 -2.423548746657e+03 8.233638558250e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719321234 LenY= 68719253193 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. 0.0000 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. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.40D+02 8.33D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.21D+01 9.31D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.20D+00 1.15D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.40D-02 1.83D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 9.88D-05 9.58D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.71D-07 4.45D-05. 73 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.62D-09 3.35D-06. 20 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.19D-11 2.48D-07. 5 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 6.38D-14 3.92D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 6.25D-16 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 5.34D-15 Solved reduced A of dimension 604 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.80 Bohr**3. 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0.710192e+18 17.851376 41.104312 0.740710e+04 3.869648 8.910194 0.100000e+01 0.000000 0.000000 0.796422e+08 7.901143 18.193055 0.120388e+07 6.080584 14.001063 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0870 0.4346 -0.2962 0.5331 -74.6002 -72.6337 -71.3174 3.0039 0.3144 1.8246 -1.7497 0.2167 1.5330 3.0039 0.3144 1.8246 -27.0394 -2.0554 -1.2946 -3.4797 13.7856 -2.6894 5.2712 1.1218 1.2058 -0.2318 -2813.2287 -572.7780 -257.0067 62.9837 2.0593 0.1106 8.4053 -0.9502 1.9444 -558.7558 -482.9899 -135.2947 6.1048 1.9175 4.6777 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 1-A -466.1937866 0. 0. 0. 2.069E-9 5.695E-7 0.2449106 0.2561938 -465.9375928 -465.9366486 -465.9876861 C01 [X(C12H16)] -0.0344371 -0.1835444 0.0954603 -1.1950109 -0.2725551 0.0078988 -0.424308 -0.1315387 -0.011225 -0.013622 -0.0274224 -0.0416375 0.6254485 0.1328412 0.0178059 0.292179 0.0839819 0.0815982 0.2074381 0.0777443 0.0651028 0.1186038 0.1120753 0.0018777 0.2208898 0.1073411 -0.0046939 -0.0135685 -0.0061108 0.0185944 0.4755855 -0.0443457 0.022176 -0.1506331 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0.016775 0.0875966 0.4300655 0.1371179 0.1433893 -0.1978358 -0.1992952 0.1635469 0.1466083 -0.1216626 -0.3997966 -0.4869165 -0.002754 -0.1623348 0.3016579 0.0858407 0.1260629 0.07296 0.0824574 0.2369645 -0.2596493 0.0874682 0.0529948 0.2540047 -0.0298194 0.2093684 0.0610309 0.0385512 0.3633036 0.1780195 -0.008423 -0.2406757 -0.1495861 0.0670291 0.0008779 -0.0425766 0.0568803 -0.0057604 0.0827983 -0.0463856 0.0772267 -0.133535 -0.0248479 0.1826062 -0.0249195 -0.0243985 -0.042099 0.0114216 -0.0674803 0.1396969 -0.0552485 0.11942 -0.0220371 -0.0668969 -0.0540883 -0.0382255 0.0601767 -0.0566982 -0.0454736 -0.133585 0.0350973 -0.1598811 -0.04692 -0.0302759 -0.0991563 0.0030063 -0.0069911 0.1431736 0.043424 0.1229774 0.0021315 -0.0018395 -0.0366011 0.0310002 0.0360739 -0.0114664 0.0576218 0.079337 -0.116735 -0.0401636 -0.1091764 -0.0206069 -0.0816232 -0.1238337 -0.0310515 -0.0411832 -0.0561972 0.0546631 -0.0299198 0.0718348 -0.0152353 0.0416642 -0.0480858 0.0623916 -0.1199208 0.120605 -0.0098286 -0.0806415 0.0593901 0.0554841 -0.0161466 0.0092416 -0.0442912 0.0501251 -0.0911717 -0.0733134 0.0430917 0.0084001 -0.0237898 -0.0204267 -0.0078342 -0.0025763 -0.0999185 -0.0140624 -0.1271832 -0.2259203 -0.0407646 0.0594662 0.0240422 0.0587045 0.0086913 0.0952889 0.0156309 0.0209875 202.2820512|6.9968051|124.2280562|-1.3249162|9.1475961|101.8942666 0.000000016 -0.000000580 -0.000000064 0.000000372 -0.000000526 -0.000000164 -0.000000308 -0.000000544 0.000000078 -0.000000310 -0.000001108 0.000000025 0.000000289 -0.000001051 -0.000000049 0.000000244 -0.000000934 -0.000000228 0.000000671 -0.000000429 -0.000000381 0.000000292 -0.000000422 -0.000000202 -0.000000703 -0.000000688 0.000000144 -0.000000494 -0.000000373 0.000000159 -0.000000307 -0.000001123 0.000000037 -0.000000440 -0.000001389 0.000000014 0.000000583 -0.000000805 -0.000000336 -0.000000006 -0.000001084 -0.000000117 0.000000082 0.000000241 0.000000007 -0.000000377 0.000000321 0.000000173 0.000000402 0.000000485 -0.000000130 -0.000000415 0.000000847 0.000000236 -0.000000528 0.000000110 0.000000245 0.000000419 0.000000946 -0.000000094 0.000000680 0.000000431 -0.000000216 -0.000000072 0.000001091 0.000000151 -0.000000417 0.000000942 0.000000275 -0.000000736 0.000000953 0.000000403 0.000000645 0.000000937 -0.000000170 0.000000572 0.000001210 -0.000000121 -0.000000100 0.000001053 0.000000146 -0.000000053 0.000001490 0.000000179 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;15;16;17;18;20;22;7;8;9;10;11;12;13;14;19;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4036,.1668,-.1129;1.9612,1.0577,.9614;1.841,-1.2962,.0914;3.3296,-.8959,.1671;2.9901,.5965,-.0316;2.1435,.8035,-1.2555;1.667,2.112,.8994;2.0114,.6693,1.9838;1.5581,-1.9353,-.7566;1.411,-1.7322,1.0036;3.821,-1.0956,1.1289;3.966,-1.2968,-.6332;1.8576,1.8366,-1.483;2.3518,.1949,-2.1415;-.8938,.1122,-.2153;-1.3595,-1.0817,-.5774;-1.4666,1.1712,.3396;-2.6621,-1.366,.1512;-1.0888,-1.6076,-1.4972;-2.9784,1.2326,.1478;-.9786,1.8347,1.0587;-3.5975,-.1627,-.1573;-2.5026,-1.4515,1.2385;-3.1327,-2.3021,-.1862;-3.2785,1.9497,-.6346;-3.392,1.6303,1.0899;-3.8596,-.2181,-1.2258;-4.5429,-.2707,.3991; Gaussian 16 GINC-MOLSCI-D140-83 FOO I-TS-allene_4 ES64L-G16RevC.02 78 C1[X(C12H16)] 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;15;16;17;18;20;22;7;8;9;10;11;12;13;14;19;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4036,.1668,-.1129;1.9612,1.0577,.9614;1.841,-1.2962,.0914;3.3296,-.8959,.1671;2.9901,.5965,-.0316;2.1435,.8035,-1.2555;1.667,2.112,.8994;2.0114,.6693,1.9838;1.5581,-1.9353,-.7566;1.411,-1.7322,1.0036;3.821,-1.0956,1.1289;3.966,-1.2968,-.6332;1.8576,1.8366,-1.483;2.3518,.1949,-2.1415;-.8938,.1122,-.2153;-1.3595,-1.0817,-.5774;-1.4666,1.1712,.3396;-2.6621,-1.366,.1512;-1.0888,-1.6076,-1.4972;-2.9784,1.2326,.1478;-.9786,1.8347,1.0587;-3.5975,-.1627,-.1573;-2.5026,-1.4515,1.2385;-3.1327,-2.3021,-.1862;-3.2785,1.9497,-.6346;-3.392,1.6303,1.0898;-3.8596,-.2181,-1.2258;-4.5429,-.2707,.3991; I-TS-allene_4 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 12 12 1 1 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /opt/g16/c02-avx2/g16/l101.exe) Structure from the checkpoint file: "I-TS-allene_4.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 15 15 16 16 17 17 18 18 18 20 20 20 22 22 2 3 5 6 15 5 7 8 4 9 10 5 11 12 6 13 14 16 17 18 19 20 21 22 23 24 22 25 26 27 28 1.5029 1.5405 1.6457 1.5028 2.3004 1.5026 1.0963 1.0949 1.5433 1.0989 1.0987 1.5434 1.0983 1.0983 1.5025 1.0958 1.0949 1.3316 1.3257 1.5193 1.0935 1.5252 1.0933 1.555 1.1023 1.1007 1.5566 1.103 1.103 1.1016 1.1023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 3 6 1 1 5 5 7 1 1 1 4 4 9 3 3 3 5 5 11 1 2 2 4 1 1 5 5 13 1 1 16 15 15 18 15 15 20 16 16 16 22 22 23 17 17 17 22 22 25 18 18 18 20 20 27 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 3 6 15 5 6 15 15 7 8 7 8 8 4 9 10 9 10 10 5 11 12 11 12 12 4 4 6 6 13 14 13 14 14 16 17 17 18 19 19 20 21 21 22 23 24 23 24 24 22 25 26 25 26 26 20 27 28 27 28 28 111.2772 96.2972 114.6082 88.1505 111.3069 105.4818 117.8962 115.4716 118.3076 116.2013 118.4788 113.978 91.952 112.1458 112.073 115.9125 116.0845 108.0053 91.8522 115.2966 115.3694 112.769 112.7427 108.2092 88.0452 111.2438 96.3264 111.2256 115.3933 118.2603 116.4859 118.3835 113.934 112.4966 113.1948 132.7607 109.704 124.9825 121.7072 114.0619 124.5577 120.0484 106.0086 111.3182 112.2573 110.0436 109.8793 107.3506 112.5052 112.6459 106.1849 109.6063 109.9684 105.632 114.5517 107.2586 109.8791 109.2574 109.2638 106.2926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A61 A62 5 5 1 1 15 15 3 3 -1 -2 193.6323 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.942 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3 3 6 6 15 15 2 2 2 5 5 5 6 6 6 15 15 15 3 2 2 3 3 15 15 2 2 3 3 6 6 7 7 8 8 1 1 1 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 2 2 4 4 1 1 17 17 1 1 16 16 15 15 15 19 19 19 15 15 15 21 21 21 16 16 16 23 23 23 24 24 24 17 17 17 25 25 25 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 6 6 6 6 6 6 15 15 15 15 15 15 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 7 8 7 8 7 8 4 9 10 4 9 10 4 9 10 4 9 10 4 13 14 13 14 13 14 16 17 16 17 16 17 4 6 4 6 5 11 12 5 11 12 5 11 12 1 2 6 1 2 6 1 2 6 13 14 13 14 18 19 18 19 20 21 20 21 22 23 24 22 23 24 22 25 26 22 25 26 20 27 28 20 27 28 20 27 28 18 27 28 18 27 28 18 27 28 -178.2365 -38.0745 65.9601 -153.8778 -58.67 81.4921 -53.1125 -172.1872 66.134 -0.0296 -119.1043 119.217 53.042 -66.0327 172.2886 -177.9717 62.9536 -58.7251 0.0296 -66.3104 153.7817 177.9102 38.0023 55.8601 -84.0478 -145.9838 21.6872 -23.2308 144.4403 101.7463 -90.5826 179.3959 -64.8877 37.9314 153.6478 0.0316 116.3636 -116.2902 115.8743 -127.7937 -0.4476 -115.7748 0.5572 127.9034 -0.0296 53.0341 -53.0959 -118.5343 -65.4707 -171.6007 118.5496 171.6132 65.4833 64.7118 -153.6212 -179.5571 -37.8902 144.7476 -56.5074 -19.7476 138.9974 173.5841 -19.6552 -22.0026 144.7582 54.7375 -64.9136 174.7148 -104.8283 135.5206 15.149 21.9622 -102.5383 142.3043 -145.4524 90.0471 -25.1103 -52.7473 68.6931 -176.1741 67.7349 -170.8247 -55.6919 -174.2647 -52.8243 62.3085 15.0732 -105.2648 138.8295 141.231 20.893 -95.0128 -103.0622 136.5998 20.6941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00916 0.00093 0.00103 0.00218 0.00357 0.00574 0.00692 0.00851 0.01100 0.01499 0.01762 0.01816 0.02575 0.02656 0.02789 0.02918 0.02974 0.03433 0.03453 0.03744 0.03895 0.03982 0.04018 0.04075 0.04183 0.04312 0.04434 0.04694 0.04996 0.05296 0.05569 0.05620 0.06356 0.06411 0.06648 0.06870 0.07152 0.07352 0.07696 0.07934 0.09484 0.09720 0.10277 0.10447 0.10697 0.12334 0.14324 0.14878 0.16842 0.18803 0.20903 0.22549 0.23857 0.24398 0.25344 0.25719 0.27002 0.28510 0.30208 0.30745 0.33279 0.33645 0.33772 0.33842 0.34074 0.34310 0.34403 0.34593 0.34738 0.34824 0.35178 0.35332 0.35786 0.35917 0.36043 0.36118 0.58024 0.60215 R5 R3 D59 D58 A6 1 -0.92263 0.12568 0.11227 0.10527 0.08973 A35 D5 D2 D62 D24 Angle between quadratic step and forces= 66.87 degrees. 1 2 0.00001880 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.84013 2.91114 3.10991 2.83994 4.34710 2.83946 2.07176 2.06900 2.91648 2.07667 2.07624 2.91654 2.07554 2.07549 2.83932 2.07074 2.06906 2.51643 2.50527 2.87113 2.06648 2.88224 2.06611 2.93850 2.08304 2.08008 2.94163 2.08435 2.08433 2.08170 2.08300 1.94215 1.68070 2.00029 1.53852 1.94267 1.84100 2.05768 2.01536 2.06486 2.02809 2.06785 1.98929 1.60487 1.95731 1.95604 2.02306 2.02606 1.88505 1.60312 2.01230 2.01358 1.96819 1.96773 1.88861 1.53668 1.94157 1.68121 1.94125 2.01399 2.06403 2.03306 2.06618 1.98852 1.96344 1.97562 2.31711 1.91470 2.18136 2.12419 1.99076 2.17394 2.09524 1.85020 1.94287 1.95926 1.92062 1.91775 1.87362 1.96359 1.96604 1.85328 1.91299 1.91931 1.84363 1.99930 1.87202 1.91775 1.90690 1.90701 1.85516 3.37952 3.10567 -3.11081 -0.66452 1.15122 -2.68568 -1.02398 1.42231 -0.92699 -3.00523 1.15426 -0.00052 -2.07876 2.08073 0.92576 -1.15249 3.00700 -3.10619 1.09875 -1.02495 0.00052 -1.15733 2.68400 3.10512 0.66326 0.97494 -1.46691 -2.54790 0.37851 -0.40545 2.52096 1.77581 -1.58096 3.13105 -1.13250 0.66203 2.68166 0.00055 2.03093 -2.02965 2.02239 -2.23042 -0.00781 -2.02065 0.00973 2.23233 -0.00052 0.92562 -0.92670 -2.06881 -1.14268 -2.99500 2.06908 2.99522 1.14290 1.12943 -2.68120 -3.13386 -0.66131 2.52632 -0.98624 -0.34466 2.42596 3.02961 -0.34305 -0.38402 2.52651 0.95535 -1.13296 3.04935 -1.82960 2.36528 0.26440 0.38331 -1.78963 2.48368 -2.53862 1.57162 -0.43826 -0.92061 1.19892 -3.07482 1.18220 -2.98145 -0.97201 -3.04149 -0.92196 1.08749 0.26308 -1.83722 2.42303 2.46495 0.36465 -1.65829 -1.79877 2.38412 0.36118 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00002 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 0.00002 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 2.84013 2.91114 3.10992 2.83994 4.34709 2.83946 2.07176 2.06900 2.91648 2.07667 2.07624 2.91654 2.07554 2.07549 2.83933 2.07074 2.06906 2.51643 2.50527 2.87113 2.06648 2.88224 2.06611 2.93850 2.08304 2.08008 2.94163 2.08435 2.08433 2.08170 2.08300 1.94215 1.68070 2.00028 1.53852 1.94267 1.84100 2.05769 2.01536 2.06486 2.02809 2.06785 1.98929 1.60487 1.95731 1.95604 2.02306 2.02606 1.88505 1.60312 2.01230 2.01358 1.96819 1.96773 1.88861 1.53668 1.94157 1.68121 1.94125 2.01399 2.06403 2.03306 2.06618 1.98852 1.96344 1.97562 2.31711 1.91470 2.18136 2.12419 1.99076 2.17394 2.09524 1.85020 1.94287 1.95926 1.92062 1.91775 1.87362 1.96359 1.96604 1.85328 1.91299 1.91931 1.84363 1.99931 1.87202 1.91775 1.90690 1.90701 1.85516 3.37952 3.10567 -3.11082 -0.66453 1.15122 -2.68568 -1.02399 1.42230 -0.92699 -3.00523 1.15426 -0.00052 -2.07876 2.08073 0.92576 -1.15249 3.00700 -3.10618 1.09876 -1.02494 0.00052 -1.15733 2.68400 3.10512 0.66327 0.97494 -1.46691 -2.54787 0.37853 -0.40543 2.52097 1.77584 -1.58095 3.13105 -1.13250 0.66203 2.68166 0.00055 2.03093 -2.02965 2.02239 -2.23042 -0.00781 -2.02065 0.00973 2.23234 -0.00052 0.92562 -0.92670 -2.06881 -1.14268 -2.99500 2.06908 2.99522 1.14290 1.12944 -2.68120 -3.13386 -0.66131 2.52630 -0.98626 -0.34466 2.42596 3.02963 -0.34303 -0.38402 2.52651 0.95535 -1.13295 3.04935 -1.82960 2.36528 0.26440 0.38332 -1.78962 2.48369 -2.53862 1.57162 -0.43825 -0.92061 1.19893 -3.07481 1.18220 -2.98145 -0.97200 -3.04149 -0.92195 1.08749 0.26307 -1.83723 2.42302 2.46494 0.36464 -1.65829 -1.79878 2.38411 0.36117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000070 0.000019 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -4.834613e-12 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 15 15 16 16 17 17 18 18 18 20 20 20 22 22 2 3 5 6 15 5 7 8 4 9 10 5 11 12 6 13 14 16 17 18 19 20 21 22 23 24 22 25 26 27 28 1.5029 1.5405 1.6457 1.5028 2.3004 1.5026 1.0963 1.0949 1.5433 1.0989 1.0987 1.5434 1.0983 1.0983 1.5025 1.0958 1.0949 1.3316 1.3257 1.5193 1.0935 1.5252 1.0933 1.555 1.1023 1.1007 1.5566 1.103 1.103 1.1016 1.1023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 2 3 3 3 6 1 1 5 5 7 1 1 1 4 4 9 3 3 3 5 5 11 1 2 2 4 1 1 5 5 13 1 1 16 15 15 18 15 15 20 16 16 16 22 22 23 17 17 17 22 22 25 18 18 18 20 20 27 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 3 6 15 5 6 15 15 7 8 7 8 8 4 9 10 9 10 10 5 11 12 11 12 12 4 4 6 6 13 14 13 14 14 16 17 17 18 19 19 20 21 21 22 23 24 23 24 24 22 25 26 25 26 26 20 27 28 27 28 28 111.2772 96.2972 114.6082 88.1505 111.3069 105.4818 117.8962 115.4716 118.3076 116.2013 118.4788 113.978 91.952 112.1458 112.073 115.9125 116.0845 108.0053 91.8522 115.2966 115.3694 112.769 112.7427 108.2092 88.0452 111.2438 96.3264 111.2256 115.3933 118.2603 116.4859 118.3835 113.934 112.4966 113.1948 132.7607 109.704 124.9825 121.7072 114.0619 124.5577 120.0484 106.0086 111.3182 112.2573 110.0436 109.8793 107.3506 112.5052 112.6459 106.1849 109.6063 109.9684 105.632 114.5517 107.2586 109.8791 109.2574 109.2638 106.2926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 5 1 15 3 -1 193.6323 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3 3 6 6 15 15 2 2 2 5 5 5 6 6 6 15 15 15 3 2 2 3 3 15 15 2 2 3 3 6 6 7 7 8 8 1 1 1 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 2 2 4 4 1 1 17 17 1 1 16 16 15 15 15 19 19 19 15 15 15 21 21 21 16 16 16 23 23 23 24 24 24 17 17 17 25 25 25 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 6 6 6 6 6 6 15 15 15 15 15 15 5 5 5 5 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 16 16 16 16 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 7 8 7 8 7 8 4 9 10 4 9 10 4 9 10 4 9 10 4 13 14 13 14 13 14 16 17 16 17 16 17 4 6 4 6 5 11 12 5 11 12 5 11 12 1 2 6 1 2 6 1 2 6 13 14 13 14 18 19 18 19 20 21 20 21 22 23 24 22 23 24 22 25 26 22 25 26 20 27 28 20 27 28 20 27 28 18 27 28 18 27 28 18 27 -178.2365 -38.0745 65.9601 -153.8778 -58.67 81.4921 -53.1125 -172.1872 66.134 -0.0296 -119.1043 119.217 53.042 -66.0327 172.2886 -177.9717 62.9536 -58.7251 0.0296 -66.3104 153.7817 177.9102 38.0023 55.8601 -84.0478 -145.9838 21.6872 -23.2308 144.4403 101.7463 -90.5826 179.3959 -64.8877 37.9314 153.6478 0.0316 116.3636 -116.2902 115.8743 -127.7937 -0.4476 -115.7748 0.5572 127.9034 -0.0296 53.0341 -53.0959 -118.5343 -65.4707 -171.6007 118.5496 171.6132 65.4833 64.7118 -153.6212 -179.5571 -37.8902 144.7476 -56.5074 -19.7476 138.9974 173.5841 -19.6552 -22.0026 144.7582 54.7375 -64.9136 174.7148 -104.8283 135.5206 15.149 21.9622 -102.5383 142.3043 -145.4524 90.0471 -25.1103 -52.7473 68.6931 -176.1741 67.7349 -170.8247 -55.6919 -174.2647 -52.8243 62.3085 15.0732 -105.2648 138.8295 141.231 20.893 -95.0128 -103.0622 136.5998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 260 A 248 A 248 412 260 44 44 673.4156449574 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 -0.0193799993 0.000000 1.502934 0.000000 1.540507 2.512432 0.000000 2.217435 2.514010 1.543336 0.000000 1.645696 1.502576 2.217620 1.543366 0.000000 1.502834 2.238929 2.512794 2.513681 1.502506 0.000000 2.208616 1.096329 3.506979 3.513988 2.216830 2.565704 0.000000 2.240126 1.094868 2.733783 2.736410 2.241733 3.244837 1.837463 0.000000 2.203892 3.474576 1.098929 2.252075 2.997747 2.844773 4.374390 3.807859 0.000000 2.202811 2.843944 1.098697 2.253923 2.998019 3.474131 3.854114 2.662424 1.777976 0.000000 2.996505 2.850237 2.244290 1.098326 2.213680 3.479346 3.870585 2.668394 3.062770 2.495774 0.000000 2.996438 3.479402 2.245141 1.098304 2.213339 2.849569 4.388001 3.812480 2.494153 3.065421 1.779465 0.000000 2.207181 2.567597 3.506130 3.515106 2.219644 1.095790 2.405777 3.661309 3.852880 4.372455 4.390264 3.871122 0.000000 2.239527 3.244319 2.733161 2.734180 2.240623 1.094899 3.659430 4.166509 2.661953 3.806653 3.810438 2.665672 1.836579 0.000000 2.300387 3.229540 3.091412 4.358886 3.918363 3.284090 3.435066 3.686114 3.239974 3.193661 5.049254 5.077193 3.485815 3.775115 0.000000 3.067449 4.239346 3.276655 4.751470 4.693985 4.035414 4.641144 4.581410 3.045214 3.255486 5.454239 5.330128 4.436889 4.224936 1.331639 0.000000 3.074352 3.485525 4.133953 5.225505 4.508921 3.963874 3.319264 3.879675 4.472268 4.141326 5.806837 6.045692 3.849002 4.657213 1.325731 2.434751 0.000000 4.353017 5.282536 4.503993 6.010090 5.985992 5.456988 5.603294 5.416885 4.354094 4.177341 6.561888 6.674665 5.775317 5.729929 2.333652 1.519334 2.811068 0.000000 3.358107 4.738267 3.347265 4.774786 4.862469 4.039734 5.212809 5.187808 2.768033 3.538094 5.591412 5.137500 4.532538 3.937284 2.153794 1.093535 3.352386 2.291426 0.000000 4.517329 5.009208 5.442849 6.657476 6.005048 5.328001 4.787276 5.346686 5.606605 5.365518 7.253594 7.431887 5.139223 5.893189 2.394306 2.915946 1.525216 2.617759 3.787276 0.000000 3.135167 3.042219 4.322936 5.177952 4.297968 4.020730 2.664808 3.339770 4.893173 4.293615 5.623784 6.092417 3.808429 4.901226 2.144141 3.365587 1.093340 3.728535 4.288828 2.278530 0.000000 5.012106 5.799939 5.560866 6.973290 6.632383 5.924361 5.831392 6.061053 5.484640 5.375406 7.586648 7.662793 5.959217 6.281649 2.718172 2.455493 2.562608 1.554985 3.190043 1.556641 3.510951 0.000000 4.438857 5.128174 4.495202 5.955759 5.998140 5.735091 5.495366 5.042792 4.550168 3.930637 6.334497 6.735723 6.101587 6.140109 2.673367 2.177414 2.959718 1.102295 3.083386 2.936035 3.626825 2.192708 0.000000 5.165185 6.209132 5.082030 6.622995 6.776086 6.215037 6.610598 6.324611 4.739634 4.731348 7.179051 7.183491 6.611639 6.335537 3.292750 2.187891 3.887973 1.100731 2.525622 3.553749 4.827305 2.189434 1.774918 0.000000 5.037195 5.549516 6.105081 7.239278 6.441312 5.576489 5.180454 6.039813 6.204948 6.183123 7.923778 7.938677 5.206914 6.086924 3.039561 3.588202 2.199629 3.462867 4.265367 1.102992 2.858386 2.189063 3.959679 4.277863 0.000000 5.156156 5.385192 6.078228 7.239638 6.561831 6.068410 5.085395 5.560527 6.373879 5.863575 7.710917 8.104098 5.849788 6.744876 3.201364 3.776960 2.116764 3.223576 4.741434 1.102983 2.422240 2.193715 3.210979 4.142312 1.757497 0.000000 5.393357 6.347690 5.949294 7.354203 7.000613 6.089475 6.363082 6.749702 5.702710 5.919586 8.081187 7.921799 6.080650 6.292151 3.150541 2.723368 3.179210 2.155896 3.111568 2.183515 4.211081 1.101588 3.071755 2.439704 2.320891 2.999551 0.000000 5.984492 6.662088 6.473030 7.900665 7.594979 6.971292 6.670059 6.808379 6.428752 6.160324 8.436038 8.632465 6.996335 7.362638 3.720150 3.427126 3.397965 2.190584 4.160993 2.184108 4.191876 1.102278 2.502358 2.541180 2.756325 2.327080 1.763466 0.000000 C12H16 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;15;16;17;18;20;22;7;8;9;10;11;12;13;14;19;21;23;24;25;26;27;28/rA:28nC0C0C0C0C0C0H0H0H0H0H0H0H0H0C0C0C0C0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.4019,-.1565,.0966;1.9532,-1.1709,-.8656;1.8428,1.2703,-.2818;3.3299,.8589,-.3139;2.9869,-.598,.0623;2.1439,-.6549,1.3047;1.6561,-2.2093,-.6774;2.001,-.9072,-1.9271;1.5647,2.0068,.4848;1.4109,1.5959,-1.2382;3.8185,.9411,-1.2941;3.9702,1.3503,.431;1.8558,-1.6526,1.6546;2.357,.0542,2.1113;-.895,-.0826,.1989;-1.356,1.1475,.4176;-1.4727,-1.1983,-.2241;-2.6602,1.3472,-.3357;-1.0806,1.7783,1.2673;-2.9841,-1.2314,-.0217;-.9891,-1.9443,-.8605;-3.598,.1923,.1169;-2.5043,1.302,-1.4259;-3.1271,2.3183,-.1108;-3.2835,-1.8492,.8416;-3.402,-1.7372,-.9084;-3.8563,.3755,1.172;-4.5451,.2363,-.4455; 2.2399137 0.5070018 0.4576426 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= 259 259 259 259 259 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -466.193786640168 -466.193786640 1 0.0000 4.605948391848e+02 -2.423548746515e+03 8.233638557323e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 68719476736 LenX= 68719321234 LenY= 68719253193 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. 0.0000 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. 8429 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1984197859. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 68719476736 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= 2.06D-14 1.15D-09 XBig12= 2.40D+02 8.33D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.06D-14 1.15D-09 XBig12= 4.21D+01 9.31D-01. 84 vectors produced by pass 2 Test12= 2.06D-14 1.15D-09 XBig12= 1.20D+00 1.15D-01. 84 vectors produced by pass 3 Test12= 2.06D-14 1.15D-09 XBig12= 1.40D-02 1.83D-02. 84 vectors produced by pass 4 Test12= 2.06D-14 1.15D-09 XBig12= 9.88D-05 9.58D-04. 84 vectors produced by pass 5 Test12= 2.06D-14 1.15D-09 XBig12= 5.71D-07 4.45D-05. 73 vectors produced by pass 6 Test12= 2.06D-14 1.15D-09 XBig12= 2.63D-09 3.36D-06. 21 vectors produced by pass 7 Test12= 2.06D-14 1.15D-09 XBig12= 1.20D-11 2.97D-07. 4 vectors produced by pass 8 Test12= 2.06D-14 1.15D-09 XBig12= 6.28D-14 3.43D-08. 2 vectors produced by pass 9 Test12= 2.06D-14 1.15D-09 XBig12= 6.09D-16 8.29D-09. InvSVY: IOpt=1 It= 1 EMax= 9.49D-15 Solved reduced A of dimension 604 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.249 -7.019 126.121 1.855 6.260 100.034 200.150 -13.814 151.920 2.364 11.873 120.992 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 C C H H H H H H H H C C C C H C H C H H H H H H 13 13 13 13 13 13 1 1 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 -0.00003 0.00003 -0.00001 0.00015 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00029 -0.00011 -0.00009 0.00004 0.00004 0.00004 0.00004 -0.00004 -0.00002 0.00001 -0.00003 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 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