Gaussian 09 GINC-KIMIK2105 CBGUSER 000156618 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 332.22499999999974 0 1 AuxInfo=1/0/N:26,23,11,9,10,21,20,7,8,24,12,22,18,19,16,13,25,15,14,17,6,5,3,4,1,2/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:48OOO1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s3s6s12;s6;s14;s1s15;s2s15;s1s14;s17;s16;s19s20;s19;s18;s22;s2s4s24;s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s20;s21;s23;s23;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8712.inp" -scrdir="/scratch/" chk=000156618.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000156618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 15 15 16 17 18 19 19 20 20 21 22 22 23 23 23 24 24 26 26 26 16 18 17 25 13 25 7 8 12 13 14 39 9 27 28 10 29 30 11 31 32 11 33 34 35 36 13 37 38 15 18 16 17 20 19 23 21 22 21 40 41 24 26 42 43 44 25 45 46 47 48 1.3623 1.3587 1.4128 1.385 1.2269 1.2258 1.4696 1.4696 1.4626 1.408 1.3757 1.0177 1.5295 1.094 1.0986 1.5294 1.098 1.0968 1.5243 1.0975 1.096 1.5246 1.0975 1.0959 1.0955 1.097 1.5191 1.0972 1.0966 1.4202 1.3756 1.389 1.4066 1.3912 1.4041 1.4711 1.4056 1.4724 1.4025 1.0838 1.0881 1.3404 1.5014 1.0962 1.0935 1.0935 1.4708 1.0859 1.0953 1.0959 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 16 17 7 7 8 13 13 14 5 5 5 9 9 27 5 5 5 10 10 29 7 7 7 11 11 31 8 8 8 11 11 33 9 9 9 10 10 35 5 5 5 13 13 37 3 3 6 6 6 15 14 14 16 1 1 15 2 2 15 1 1 14 17 17 21 16 16 21 19 19 20 19 19 24 18 18 18 42 42 43 22 22 25 2 2 4 22 22 22 46 46 47 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 18 25 8 12 12 14 39 39 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 13 37 38 37 38 38 6 12 12 15 18 18 16 17 17 15 20 20 15 19 19 14 23 23 21 22 22 21 40 40 20 41 41 24 26 26 42 43 44 43 44 44 25 45 45 4 24 24 46 47 48 47 48 48 106.8201 122.173 111.189 110.4799 110.4703 127.9405 116.4426 114.0733 111.1562 112.6975 110.5017 106.327 109.233 106.7209 111.148 110.8701 109.7642 109.5549 108.1242 107.2619 111.3247 109.5772 109.7628 109.5064 109.6046 106.9642 111.3364 109.5536 109.7445 109.441 109.7099 106.9533 110.457 110.1018 109.5067 110.0993 109.4954 107.1161 109.4464 111.2119 110.6041 110.5364 106.7403 108.2001 126.5125 122.5663 110.921 128.17 125.4802 106.3497 105.7585 136.2341 118.0074 110.3356 125.7836 123.8808 118.8337 120.5005 120.6658 110.7361 115.8775 133.3864 118.6441 118.4508 122.9051 116.6046 121.9117 121.4837 122.1973 120.7981 117.0046 119.251 119.9798 120.7692 110.274 111.8744 111.1219 106.4081 106.8926 110.0448 123.0834 120.9469 115.9697 122.1203 116.5412 121.3385 110.822 111.9281 110.8228 107.0641 108.9742 107.0634 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 18 18 16 16 25 25 17 17 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 14 14 39 39 13 13 39 39 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 5 5 37 37 38 38 6 6 18 18 6 6 15 15 14 14 17 17 14 14 16 16 1 1 15 15 2 2 15 15 1 1 1 14 14 14 17 17 22 22 17 17 21 21 16 16 40 40 19 19 26 26 19 19 19 24 24 24 22 22 45 45 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 24 24 24 24 16 16 18 18 17 17 25 25 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 19 19 19 19 23 23 23 23 23 23 21 21 21 21 22 22 22 22 21 21 21 21 24 24 24 24 26 26 26 26 26 26 25 25 25 25 15 20 14 23 15 19 4 24 9 27 28 9 27 28 10 29 30 10 29 30 13 37 38 13 37 38 3 12 3 12 15 18 15 18 11 31 32 11 31 32 11 31 32 11 33 34 11 33 34 11 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 3 6 3 6 3 6 16 17 16 17 1 23 1 23 1 20 1 20 2 19 2 19 21 40 21 40 21 22 21 22 42 43 44 42 43 44 20 41 20 41 24 26 24 26 19 41 19 41 25 45 25 45 46 47 48 46 47 48 2 4 2 4 -0.0084 179.9983 0.0099 -179.9975 -179.9593 0.0387 179.9565 -0.0798 -58.9615 -178.2104 62.4921 178.0024 58.7534 -60.5441 58.9498 -63.1614 178.5151 -178.0086 59.8802 -58.4433 -59.9975 62.4205 -177.3248 176.5492 -61.0327 59.2219 -0.1533 179.9949 -165.0327 15.1155 -150.0098 29.9223 15.1685 -164.8994 55.8133 -65.4707 177.3463 178.804 57.5201 -59.6629 -66.379 172.337 55.154 -55.7952 65.3984 -177.4563 67.0764 -171.73 -54.5847 -176.3335 -55.1399 62.0054 -52.3158 -174.1251 68.3501 69.0095 -52.7998 -170.3246 -173.9409 64.2498 -53.275 52.3158 174.1266 -68.3567 -68.9436 52.8672 170.3839 173.997 -64.1922 53.3245 -30.0061 149.8525 -152.8266 27.032 89.7237 -90.4176 179.9445 -0.0307 0.0022 -179.9731 -179.9519 0.0573 -0.0075 -179.9984 0.0038 179.9973 179.9845 -0.0221 -0.0085 179.9934 -179.9816 0.0204 -179.9987 0.0002 0.0088 -179.9923 179.9956 0.0106 -0.0063 -179.9914 -23.3033 -141.5197 95.0418 156.6872 38.4709 -84.9677 -0.0075 -179.9956 179.9769 -0.0112 -0.0126 179.9572 -179.997 -0.0271 0.0064 179.9949 -179.9925 -0.004 -0.0326 179.9951 179.9978 0.0255 -60.5361 -179.9772 60.5821 119.4332 -0.0078 -119.4485 0.0783 -179.9578 -179.9481 0.0158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 285 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102990 LenC2= 16032 LenP2D= 49193. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.75D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00452 0.00626 0.00632 0.00699 0.00763 0.01009 0.01354 0.01417 0.01520 0.01554 0.01661 0.01747 0.01767 0.01876 0.01956 0.01971 0.02035 0.02058 0.02082 0.02133 0.02156 0.02190 0.02257 0.02308 0.02357 0.02758 0.03055 0.03202 0.03642 0.04119 0.04442 0.04551 0.04959 0.05036 0.05059 0.05167 0.05625 0.05962 0.06130 0.06369 0.06749 0.07172 0.07189 0.07444 0.07529 0.07978 0.08028 0.08095 0.08451 0.08934 0.09212 0.09471 0.10079 0.12024 0.12221 0.13562 0.14558 0.14826 0.15191 0.15786 0.15925 0.15955 0.16002 0.16014 0.16030 0.16034 0.16065 0.16280 0.16638 0.17667 0.19200 0.20932 0.21283 0.22532 0.23092 0.23501 0.24192 0.24425 0.24676 0.24942 0.25010 0.25075 0.25231 0.25381 0.27076 0.28323 0.28942 0.29298 0.29756 0.30154 0.31118 0.32359 0.33454 0.33855 0.33885 0.33964 0.33980 0.34030 0.34054 0.34093 0.34133 0.34139 0.34156 0.34177 0.34197 0.34221 0.34250 0.34285 0.34352 0.34401 0.34910 0.35047 0.35241 0.35378 0.35516 0.35600 0.36332 0.37570 0.38114 0.38272 0.40453 0.41155 0.42060 0.42489 0.42920 0.44412 0.44552 0.44786 0.44999 0.46598 0.47439 0.50101 0.50779 0.55933 0.78812 0.89078 0.90860 RFO step: Lambda=-3.08400918D-08. 1 2 0.00117400 0.00000063 0.00000040 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.63579 2.73111 2.64268 2.77772 2.38619 2.35278 2.80390 2.80323 2.77324 2.63500 2.67218 1.94303 2.91292 2.08906 2.12331 2.91372 2.12343 2.09147 2.92049 2.09135 2.09193 2.92076 2.09192 2.09214 2.09090 2.09807 2.91866 2.12534 2.09440 2.75334 2.63982 2.67451 2.66440 2.66112 2.69204 2.81518 2.71324 2.76035 2.65531 2.06451 2.06682 2.61960 2.85822 2.08814 2.07828 2.09251 2.74573 2.06617 2.09031 2.08157 2.09034 1.87557 2.11878 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-0.00002 -0.00003 -0.00004 0.00003 -0.00003 0.00005 -0.00001 2.63566 2.73142 2.64270 2.77776 2.38615 2.35280 2.80390 2.80328 2.77334 2.63502 2.67219 1.94302 2.91293 2.08904 2.12330 2.91368 2.12341 2.09149 2.92052 2.09135 2.09194 2.92079 2.09191 2.09215 2.09089 2.09806 2.91864 2.12529 2.09440 2.75332 2.63978 2.67452 2.66439 2.66114 2.69205 2.81514 2.71322 2.76033 2.65529 2.06451 2.06682 2.61960 2.85822 2.08817 2.07826 2.09248 2.74570 2.06617 2.09031 2.08157 2.09034 1.87551 2.11875 1.96511 1.96658 1.95606 2.26396 2.03646 1.97851 1.93723 1.88987 1.93533 1.91503 1.90787 1.87744 1.93594 1.94220 1.88960 1.90106 1.92129 1.87274 1.93411 1.89514 1.90725 1.91264 1.93274 1.88080 1.93262 1.89675 1.90805 1.91043 1.93349 1.88140 1.91942 1.92903 1.91042 1.92752 1.90986 1.86679 1.96891 1.96614 1.88911 1.90897 1.86447 1.86007 2.16134 2.15745 1.96392 2.08504 2.33132 1.86671 1.87620 2.34495 2.06203 1.90555 2.21692 2.16072 2.04295 2.13573 2.10448 1.90070 1.97964 2.40211 2.07029 2.05346 2.15944 2.03834 2.11657 2.12828 2.13046 2.07608 2.07664 2.08805 2.09617 2.09896 1.92382 1.91163 1.93643 1.91582 1.87456 1.90114 2.16879 2.10959 2.00481 2.02820 2.00154 2.25345 1.93915 1.94009 1.93909 1.88693 1.86929 1.88662 -0.00284 3.13964 0.01085 -3.09701 -3.13909 0.01091 3.13986 -0.00333 -1.00538 -3.10842 1.11884 3.04463 0.94159 -1.11434 1.00797 -1.11142 3.11776 -3.03652 1.12728 -0.92672 -1.14616 1.02568 3.07782 2.89910 -1.21224 0.83989 -0.02539 3.08398 3.00964 -0.16418 2.92077 -0.23913 -0.11711 3.00617 0.97218 -1.12937 3.10665 3.06025 0.95870 -1.08846 -1.16802 3.01361 0.96645 -0.97735 1.12161 -3.11232 1.16602 -3.01821 -0.96895 -3.06831 -0.96936 1.07989 -0.95122 -3.08395 1.14751 1.13989 -0.99284 -3.04456 -3.07076 1.07970 -0.97203 0.95361 3.08723 -1.14546 -1.13716 0.99646 3.04695 3.07367 -1.07590 0.97460 -0.76483 2.40890 -2.96767 0.20606 1.30878 -1.80068 3.14012 0.00470 0.01240 -3.12303 -3.13913 -0.04347 -0.01420 3.08145 -0.00580 3.13494 3.13079 -0.01166 0.01254 -3.13729 -3.12238 0.01097 -3.13806 0.00211 0.00454 -3.13847 3.12911 -0.01153 -0.00379 3.13875 -0.78558 -2.89520 1.28860 2.40338 0.29376 -1.80563 -0.00359 -3.14150 3.13699 -0.00092 0.00492 -3.13649 -3.13567 0.00611 0.00325 3.14116 -3.13691 0.00100 0.00233 -3.14078 -3.13945 0.00063 -1.04153 3.13947 1.03773 2.10025 -0.00193 -2.10367 -0.00320 3.13656 3.13983 -0.00361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.004646 0.001174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.231366e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 15 15 16 17 18 19 19 20 20 21 22 22 23 23 23 24 24 26 26 26 16 18 17 25 13 25 7 8 12 13 14 39 9 27 28 10 29 30 11 31 32 11 33 34 35 36 13 37 38 15 18 16 17 20 19 23 21 22 21 40 41 24 26 42 43 44 25 45 46 47 48 1.3948 1.4452 1.3984 1.4699 1.2627 1.245 1.4838 1.4834 1.4675 1.3944 1.4141 1.0282 1.5414 1.1055 1.1236 1.5419 1.1237 1.1068 1.5455 1.1067 1.107 1.5456 1.107 1.1071 1.1065 1.1103 1.5445 1.1247 1.1083 1.457 1.3969 1.4153 1.4099 1.4082 1.4246 1.4897 1.4358 1.4607 1.4051 1.0925 1.0937 1.3862 1.5125 1.105 1.0998 1.1073 1.453 1.0934 1.1061 1.1015 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 16 17 7 7 8 13 13 14 5 5 5 9 9 27 5 5 5 10 10 29 7 7 7 11 11 31 8 8 8 11 11 33 9 9 9 10 10 35 5 5 5 13 13 37 3 3 6 6 6 15 14 14 16 1 1 15 2 2 15 1 1 14 17 17 21 16 16 21 19 19 20 19 19 24 18 18 18 42 42 43 22 22 25 2 2 4 22 22 22 46 46 47 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 18 25 8 12 12 14 39 39 9 27 28 27 28 28 10 29 30 29 30 30 11 31 32 31 32 32 11 33 34 33 34 34 10 35 36 35 36 36 13 37 38 37 38 38 6 12 12 15 18 18 16 17 17 15 20 20 15 19 19 14 23 23 21 22 22 21 40 40 20 41 41 24 26 26 42 43 44 43 44 44 25 45 45 4 24 24 46 47 48 47 48 48 107.462 121.3972 112.5981 112.6749 112.0789 129.7081 116.684 113.3629 111.0001 108.281 110.8846 109.7223 109.3116 107.5684 110.922 111.282 108.2642 108.9196 110.0839 107.3003 110.8145 108.5832 109.2773 109.5848 110.7401 107.7631 110.7302 108.6771 109.3224 109.4598 110.7821 107.796 109.9731 110.5265 109.4596 110.4393 109.4274 106.9577 112.8118 112.6529 108.2423 109.3733 106.8249 106.5707 123.8325 123.6136 112.5264 119.4655 133.5766 106.9515 107.4994 134.3583 118.1415 109.1748 127.0205 123.8047 117.0505 122.3691 120.5786 108.9059 113.4315 137.6205 118.6202 117.6532 123.7266 116.7865 121.2701 121.9433 122.065 118.9514 118.9832 119.6366 120.1013 120.2621 110.224 109.5305 110.9503 109.7792 107.4023 108.9178 124.2629 120.8699 114.8672 116.2078 114.6778 129.1143 111.1056 111.1581 111.1027 108.1125 107.1032 108.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 18 18 16 16 25 25 17 17 8 8 8 12 12 12 7 7 7 12 12 12 7 7 7 8 8 8 14 14 39 39 13 13 39 39 5 5 5 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 5 5 37 37 38 38 6 6 18 18 6 6 15 15 14 14 17 17 14 14 16 16 1 1 15 15 2 2 15 15 1 1 1 14 14 14 17 17 22 22 17 17 21 21 16 16 40 40 19 19 26 26 19 19 19 24 24 24 22 22 45 1 1 1 1 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 22 24 24 24 16 16 18 18 17 17 25 25 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 18 18 18 18 16 16 16 16 17 17 17 17 20 20 20 20 19 19 19 19 23 23 23 23 23 23 21 21 21 21 22 22 22 22 21 21 21 21 24 24 24 24 26 26 26 26 26 26 25 25 25 15 20 14 23 15 19 4 24 9 27 28 9 27 28 10 29 30 10 29 30 13 37 38 13 37 38 3 12 3 12 15 18 15 18 11 31 32 11 31 32 11 31 32 11 33 34 11 33 34 11 33 34 10 35 36 10 35 36 10 35 36 9 35 36 9 35 36 9 35 36 3 6 3 6 3 6 16 17 16 17 1 23 1 23 1 20 1 20 2 19 2 19 21 40 21 40 21 22 21 22 42 43 44 42 43 44 20 41 20 41 24 26 24 26 19 41 19 41 25 45 25 45 46 47 48 46 47 48 2 4 2 -0.1552 179.8969 0.6185 -177.4447 -179.8534 0.627 179.897 -0.1912 -57.5886 -178.0856 64.1207 174.4492 53.9521 -63.8415 57.7383 -63.6911 178.6228 -173.9867 64.5839 -53.1022 -65.6841 58.7521 176.3298 166.0815 -69.4823 48.0954 -1.4475 176.7044 172.4302 -9.418 167.3115 -13.7407 -6.7303 172.2175 55.6948 -64.7125 177.9925 175.3345 54.9272 -62.3678 -66.9297 172.663 55.368 -55.9976 64.2639 -178.323 66.8092 -172.9293 -55.5162 -175.801 -55.5396 61.8735 -54.5071 -176.7039 65.7414 65.3026 -56.8942 -174.4489 -175.948 61.8553 -55.6995 54.6482 176.8967 -65.6197 -65.1452 57.1033 174.5869 176.1175 -61.634 55.8496 -43.8468 137.9966 -170.061 11.7824 74.9675 -103.1891 179.9207 0.2617 0.7176 -178.9414 -179.8587 -2.4956 -0.8164 176.5467 -0.3417 179.6082 179.3818 -0.6683 0.7331 -179.7383 -178.8982 0.6305 -179.8009 0.1151 0.2584 -179.8257 179.2849 -0.662 -0.218 179.8351 -44.9317 -165.8172 73.9068 137.7873 16.9017 -103.3743 -0.2069 -179.992 179.7365 -0.0486 0.2808 -179.7035 -179.6631 0.3525 0.1888 179.9739 -179.7265 0.0585 0.136 -179.9495 -179.8797 0.0348 -59.6793 179.8754 59.455 120.3364 -0.1088 -120.5292 -0.185 179.713 179.8959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:26,23,11,9,10,21,20,7,8,24,12,22,18,19,16,13,25,15,14,17,6,5,3,4,1,2/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:48OOO1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s3s6s12;s6;s14;s1s15;s2s15;s1s14;s17;s16;s19s20;s19;s18;s22;s2s4s24;s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s20;s21;s23;s23;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.683841 0.000000 4.355797 5.362441 0.000000 6.969588 2.286078 7.006019 0.000000 6.702005 6.268347 2.758860 7.204731 0.000000 3.573020 3.180785 2.354373 4.952370 3.614249 0.000000 6.501138 6.740943 3.024239 7.895433 1.469594 3.852665 0.000000 8.070987 7.017885 4.187515 7.534253 1.469644 4.778032 2.425045 0.000000 7.715848 8.267047 4.118445 9.373232 2.474205 5.335278 1.529534 2.900624 0.000000 9.119100 8.501588 5.062095 9.060876 2.474040 6.059022 2.900308 1.529431 2.504443 0.000000 9.005907 8.929231 5.237888 9.704295 2.922643 6.258801 2.521619 2.521970 1.524277 1.524594 0.000000 5.819124 4.824193 2.412309 5.796168 1.462621 2.411953 2.408955 2.408857 3.773145 3.772916 4.291451 0.000000 4.392740 4.407929 1.226851 5.922682 2.434417 1.407962 2.852731 3.747925 4.238887 4.906056 5.172340 1.519106 0.000000 2.249866 3.123997 2.985416 5.278274 4.855461 1.375702 4.910560 6.103634 6.321768 7.316710 7.401471 3.753468 2.501347 0.000000 2.258355 2.427211 4.327025 4.713272 6.123479 2.514801 6.252892 7.272999 7.698175 8.573782 8.721249 4.886400 3.788861 1.420167 0.000000 1.362267 3.685092 4.952615 5.942219 7.084026 3.585795 7.053248 8.342806 8.403662 9.545891 9.568689 5.979357 4.700249 2.239996 1.388982 0.000000 3.565307 1.412843 5.350297 3.573506 6.791702 3.287927 7.083685 7.756592 8.587378 9.168099 9.451368 5.416803 4.614909 2.623068 1.406570 2.396366 0.000000 1.358667 4.407835 3.066773 6.619614 5.353841 2.445778 5.159613 6.737289 6.392734 7.762073 7.662393 4.537316 3.093910 1.375645 2.238119 2.184698 3.637046 0.000000 4.128269 2.445702 6.639555 4.088986 8.193457 4.664079 8.458322 9.154963 9.954491 10.571729 10.843567 6.818484 5.983127 3.835174 2.442261 2.775025 1.404129 4.594438 0.000000 2.451067 4.239111 6.314114 6.320480 8.439468 4.887526 8.427858 9.664307 9.786511 10.903046 10.942052 7.282773 6.050681 3.586535 2.453435 1.391244 2.826394 3.535556 2.458375 0.000000 3.673470 3.717446 7.023885 5.493717 8.901327 5.292373 9.028068 9.997415 10.467774 11.340997 11.498274 7.613235 6.565788 4.178718 2.795444 2.376989 2.416545 4.526980 1.405647 1.402469 0.000000 5.597341 2.823723 7.765198 3.574236 9.040184 5.690865 9.420198 9.839903 10.942597 11.317510 11.696013 7.607797 6.992130 5.088363 3.773778 4.246927 2.471717 5.989947 1.472393 3.819672 2.528334 0.000000 2.398952 5.738512 2.743364 7.867742 5.087965 3.185091 4.658734 6.542881 5.634957 7.317673 7.041140 4.665646 3.235171 2.614759 3.698057 3.555291 5.085068 1.471140 6.064610 4.822219 5.930125 7.459734 0.000000 6.300184 2.429370 7.733501 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AuxInfo=1/0/N:26,23,11,9,10,21,20,7,8,24,12,22,18,19,16,13,25,15,14,17,6,5,3,4,1,2/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:48OOO1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s3s6s12;s6;s14;s1s15;s2s15;s1s14;s17;s16;s19s20;s19;s18;s22;s2s4s24;s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s20;s21;s23;s23;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.681556 0.000000 4.627820 5.216209 0.000000 6.985436 2.308068 6.688294 0.000000 7.063691 5.541141 2.965470 5.963985 0.000000 3.712885 2.909554 2.345072 4.601402 3.617794 0.000000 7.074013 5.417077 3.467597 5.805995 1.483760 3.873942 0.000000 8.425546 6.432657 4.317753 6.387613 1.483407 4.847784 2.468520 0.000000 8.324897 6.897141 4.517867 7.147437 2.493369 5.341868 1.541448 2.937005 0.000000 9.527086 7.741258 5.213138 7.641412 2.492265 6.102388 2.937033 1.541872 2.531628 0.000000 9.576046 7.692369 5.555385 7.552529 2.937138 6.303138 2.541168 2.540342 1.545457 1.545598 0.000000 6.058985 4.444992 2.477740 5.102425 1.467534 2.445379 2.456428 2.447593 3.814896 3.808494 4.336706 0.000000 4.631909 4.136877 1.262718 5.463095 2.509312 1.394380 3.042511 3.821076 4.393479 4.977026 5.311490 1.544491 0.000000 2.312670 3.071375 3.001203 5.205922 4.925966 1.414058 5.032276 6.223517 6.423253 7.416040 7.530674 3.829721 2.542292 0.000000 2.290254 2.395198 4.422507 4.702576 6.001792 2.479785 5.938798 7.225469 7.361368 8.459131 8.456079 4.876596 3.813796 1.457005 0.000000 1.394798 3.685036 5.185767 5.974464 7.175400 3.648031 7.086244 8.468675 8.431292 9.650354 9.624938 6.092908 4.853591 2.316470 1.415291 0.000000 3.605613 1.398447 5.376932 3.590624 6.355045 3.146252 6.198247 7.421875 7.652834 8.698616 8.624356 5.230222 4.520083 2.642590 1.409941 2.423493 0.000000 1.445240 4.387002 3.198791 6.582313 5.733479 2.583461 5.873010 7.096166 7.120137 8.181835 8.323058 4.758251 3.277888 1.396930 2.293715 2.289971 3.690276 0.000000 4.184527 2.473488 6.739508 4.167299 7.745135 4.556719 7.502074 8.787107 8.917345 10.049847 9.901248 6.642538 5.933242 3.884319 2.461889 2.802285 1.424564 4.684385 0.000000 2.508735 4.262177 6.581665 6.393334 8.443925 4.929605 8.266187 9.704138 9.605750 10.897950 10.799908 7.355767 6.196802 3.674937 2.490739 1.408205 2.864733 3.664394 2.485543 0.000000 3.729475 3.761116 7.227219 5.599628 8.665528 5.264223 8.421025 9.818452 9.797720 11.051744 10.898826 7.562454 6.623050 4.255272 2.829957 2.396020 2.459740 4.642630 1.435783 1.405129 0.000000 5.640046 2.853459 7.790386 3.684121 8.351499 5.514288 8.052381 9.232346 9.444093 10.494438 10.292900 7.295239 6.847268 5.107204 3.773566 4.262094 2.468729 6.054161 1.460716 3.839764 2.554233 0.000000 2.453634 5.761160 3.018935 7.864056 5.928999 3.472472 6.209420 7.284943 7.273035 8.230844 8.477637 5.131833 3.620044 2.691698 3.779387 3.647624 5.166637 1.489731 6.168140 4.934407 6.040740 7.542706 0.000000 6.360641 2.460730 7.665524 2.437983 7.739972 5.365623 7.456084 8.450508 8.832204 9.708865 9.517764 6.743476 6.586100 5.321673 4.217451 5.063091 2.807954 6.482783 2.461289 4.946296 3.797214 1.386234 7.943854 0.000000 6.047926 1.469909 6.520109 1.245035 6.348689 4.265835 6.146301 7.009703 7.553152 8.290142 8.171697 5.363062 5.367518 4.541218 3.764630 4.924416 2.501615 5.849212 2.927377 5.212709 4.362039 2.510121 7.230955 1.452978 0.000000 6.610806 4.365961 9.223181 4.952230 9.851231 6.975460 9.500523 10.727320 10.856124 11.972334 11.718642 8.807019 8.323773 6.445046 5.037211 5.218708 3.860538 7.247246 2.576330 4.423744 3.018654 1.512507 8.723996 2.514478 3.884099 0.000000 6.173489 5.064863 2.887622 5.855722 2.110133 3.336281 1.105481 3.407866 2.179048 3.924490 3.498011 2.646630 2.616960 4.290871 5.219109 6.254271 5.628682 5.018473 6.913094 7.442264 7.701816 7.604936 5.358874 7.183510 5.970695 9.028104 0.000000 7.312557 4.923935 4.226756 4.963713 2.157007 4.020495 1.123606 2.783223 2.187260 3.382875 2.841334 2.772186 3.519065 5.196661 5.865722 7.107457 5.866069 6.226849 7.094820 8.174896 8.141671 7.460665 6.793442 6.734093 5.425605 8.883117 1.798453 0.000000 8.713646 6.096550 4.998142 5.681277 2.161745 5.029961 2.785665 1.123673 3.378869 2.182554 2.833373 2.773277 4.259689 6.434033 7.250681 8.576923 7.230869 7.469329 8.530690 9.721813 9.674438 8.804753 7.856650 7.894041 6.452727 10.271212 3.784373 2.629356 0.000000 8.590064 6.788777 4.430603 6.802766 2.110563 5.057270 3.409059 1.106761 3.929443 2.185014 3.501883 2.628900 3.993129 6.421281 7.487078 8.701640 7.746907 7.225346 9.131164 9.968248 10.132911 9.616974 7.311605 8.857123 7.410224 11.120851 4.210679 3.779226 1.796449 0.000000 8.273645 7.461692 4.252349 7.963002 2.768144 5.539641 2.165207 3.348579 1.106695 2.811858 2.181705 4.091545 4.440135 6.526376 7.603920 8.560993 8.081709 7.022602 9.376484 9.797348 10.139912 10.040589 6.951911 9.537282 8.270029 11.460833 2.463519 3.092689 4.060811 4.152930 0.000000 8.564610 7.082906 5.187525 7.290935 3.442502 5.817150 2.174445 3.935047 1.107002 3.501491 2.196725 4.621598 5.047741 6.777305 7.576474 8.599461 7.793910 7.475824 8.961907 9.684348 9.822680 9.431973 7.717058 8.842297 7.657999 10.776295 2.522781 2.479608 4.191723 4.974338 1.788225 0.000000 9.527364 8.277828 5.010679 8.426141 2.764715 6.303100 3.344286 2.167024 2.808823 1.106997 2.180441 4.083334 5.038757 7.541592 8.710798 9.808887 9.115688 8.136731 10.500458 11.115120 11.402353 11.072309 7.985221 10.385753 8.973989 12.564154 4.140998 4.060585 3.090792 2.475633 2.635818 3.831477 0.000000 10.503626 8.454611 6.210023 8.110522 3.442211 6.988889 3.936904 2.175482 3.501982 1.107113 2.197467 4.613901 5.908179 8.343237 9.345340 10.579849 9.498700 9.158414 10.832613 11.808558 11.897351 11.183616 9.226511 10.306568 8.876626 12.651601 4.971617 4.198956 2.475545 2.526695 3.833980 4.359481 1.788933 0.000000 10.460699 8.748950 6.379011 8.601329 3.937340 7.310199 3.505290 3.504224 2.193595 2.192607 1.106455 5.375605 6.272289 8.492693 9.443676 10.567220 9.647975 9.206599 10.910960 11.745360 11.877026 11.309549 9.266209 10.545476 9.222229 12.716987 4.343914 3.852810 3.843617 4.348597 2.508163 2.557572 2.506485 2.555650 0.000000 9.857297 7.454204 6.124957 7.011148 3.359517 6.483849 2.828288 2.825612 2.182735 2.182443 1.110250 4.579362 5.672164 7.739301 8.510761 9.749309 8.495947 8.672470 9.707191 10.843405 10.798613 9.945032 9.000255 9.064564 7.740748 11.333928 3.843389 2.671565 2.660566 3.842457 3.095627 2.504005 3.094648 2.505271 1.781428 0.000000 6.180286 3.669761 3.357987 4.021747 2.165626 2.473923 2.755286 2.830179 4.211079 4.262250 4.636943 1.124679 2.191528 3.869356 4.618064 5.957145 4.671078 5.032243 6.031244 7.098481 7.100616 6.505643 5.687346 5.817937 4.396085 8.013566 3.014875 2.596935 2.691811 3.124790 4.727918 4.868621 4.773774 4.946694 5.733038 4.609831 0.000000 6.480726 5.043774 2.868499 5.630937 2.097691 3.027447 3.399099 2.586786 4.589951 4.009131 4.875821 1.108311 2.145867 4.334903 5.421732 6.589302 5.812154 5.153671 7.213900 7.865880 8.108933 7.868902 5.380388 7.310488 5.932542 9.373433 3.675407 3.746999 2.986987 2.279090 4.762081 5.505693 4.178485 4.660938 5.872302 5.166518 1.790043 0.000000 4.314602 2.098277 3.225512 3.586487 3.731726 1.028205 3.921101 4.779316 5.454697 6.116607 6.279220 2.507029 2.071032 2.051803 2.562393 3.924721 2.730459 3.400404 4.143931 5.037790 5.092606 4.882409 4.443634 4.542116 3.336579 6.383562 3.567922 3.783199 4.728003 5.040770 5.843976 5.883373 6.489003 6.915668 7.337913 6.285167 2.064112 3.119654 0.000000 2.820838 5.354166 7.274821 7.477098 9.339051 5.830464 9.159584 10.639275 10.452520 11.802058 11.699266 8.274223 7.028872 4.495244 3.476177 2.184884 3.957083 4.187994 3.483240 1.092491 2.189131 4.739749 5.251549 5.933700 6.286225 5.082038 8.282135 9.132103 10.713320 10.884216 10.572501 10.513997 11.959002 12.739379 12.615888 11.791996 8.091998 8.758621 6.037240 0.000000 4.647760 4.650936 8.316335 6.253735 9.717378 6.349902 9.429625 10.848667 10.787683 12.078706 11.884968 8.622561 7.711879 5.346442 3.923628 3.391836 3.447162 5.672997 2.185862 2.158689 1.093716 2.788199 7.030633 4.161983 5.010803 2.656622 8.715745 9.100278 10.660112 11.176429 11.155826 10.761253 12.456387 12.910606 12.857161 11.741237 8.117217 9.168251 6.137940 2.513284 0.000000 2.621395 6.458499 3.758285 8.616178 6.655618 4.333933 6.766362 8.061213 7.702708 8.887217 9.007083 6.004130 4.472614 3.440774 4.337273 3.938845 5.736191 2.139726 6.603389 5.080558 6.297258 8.017356 1.104996 8.530360 7.917733 9.104968 5.822745 7.381756 8.663507 8.163872 7.308540 8.039022 8.593476 9.922989 9.723153 9.565588 6.568747 6.341805 5.290606 5.218051 7.216973 0.000000 3.378317 5.885113 2.096537 7.811490 5.061026 3.232159 5.420363 6.400850 6.397647 7.265145 7.561175 4.416288 2.960826 2.905409 4.233340 4.410975 5.535439 2.127032 6.690288 5.769575 6.757814 7.985377 1.099780 8.214843 7.335798 9.265842 4.629831 6.121792 7.065375 6.419167 6.004734 6.920533 6.955059 8.264664 8.315610 8.155846 5.131779 4.650608 4.258314 6.196621 7.793421 1.803609 0.000000 2.849727 6.274599 3.664181 8.365679 6.546595 4.064614 7.014199 7.806456 8.107551 8.816721 9.217474 5.639831 4.222316 3.304331 4.292386 4.058115 5.654304 2.150601 6.595625 5.256900 6.398256 7.972233 1.107310 8.406811 7.725859 9.112201 6.250248 7.598048 8.388849 7.686004 7.769143 8.635710 8.533879 9.759481 10.021437 9.752531 6.202090 5.687209 4.985290 5.485414 7.349069 1.782986 1.795912 0.000000 7.448978 3.435265 8.619670 2.698343 8.439087 6.338542 8.125641 9.020008 9.445800 10.246509 10.020935 7.505857 7.498870 6.386080 5.309640 6.139555 3.900635 7.569331 3.464422 5.939521 4.707672 2.161586 9.024835 1.093372 2.154695 2.734335 7.949309 7.305407 8.355829 9.444451 10.226603 9.415402 10.999197 10.763698 11.032292 9.464635 6.509187 8.054321 5.457650 6.883718 4.900376 9.617874 9.267978 9.483112 0.000000 6.616647 4.875569 9.569576 5.624646 10.403974 7.327208 10.172115 11.294023 11.578285 12.600923 12.448276 9.262310 8.708625 6.685071 5.259753 5.259429 4.219942 7.368019 2.886661 4.328959 2.991231 2.171665 8.808912 3.248953 4.535984 1.106145 9.677002 9.618491 10.878713 11.599598 12.131186 11.567629 13.148550 13.283315 13.469761 12.111133 8.513035 9.734999 6.796733 4.855271 2.440928 9.197797 9.438130 9.073620 3.505467 0.000000 7.630238 4.871130 9.936620 4.945454 10.288491 7.652305 9.916162 11.051628 11.242785 12.282424 12.003504 9.285597 8.960935 7.273518 5.917334 6.235459 4.637390 8.176354 3.497486 5.509173 4.105007 2.168807 9.662490 2.614233 4.067200 1.101519 9.539994 9.199706 10.495024 11.465013 11.927709 11.136936 12.950415 12.892193 12.997228 11.524965 8.404551 9.846363 6.957400 6.183532 3.746566 10.085412 10.142194 10.061814 2.366693 1.787314 0.000000 6.617743 4.875845 9.460665 5.628248 10.201331 7.317267 9.722112 11.162597 11.009984 12.333014 11.968163 9.238840 8.649302 6.677824 5.254609 5.259058 4.216151 7.367211 2.885096 4.331074 2.992594 2.171638 8.821442 3.250034 4.537799 1.106159 9.164754 9.134476 10.753319 11.625491 11.583253 10.838619 12.895885 13.065644 12.923919 11.608635 8.503891 9.889551 6.814908 4.860123 2.446305 9.074214 9.400312 9.282795 3.507010 1.779561 1.787122 0.000000 0.3037220 0.1118775 0.0868850 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 291 291 291 291 291 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102990 LenC2= 16332 LenP2D= 49841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.99D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 292 292 292 292 292 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1183.66264903954 -1183.21034280133 0.452306238214 -1183.87111165224 -0.660768850918 -1184.00837801630 -0.137266364057 -1184.16495357653 -0.156575560234 -1184.19243330518 -0.027479728641 -1184.19561295595 -0.003179650771 -1184.19668831794 -0.001075361998 -1184.19675211420 -0.000063796251 -1184.19677153043 -0.000019416231 -1184.19691677591 -0.000145245487 -1184.19691684241 -0.000000066495 -1184.19691732221 -0.000000479797 -1184.19691761493 -0.000000292720 -1184.19691771359 -0.000000098667 -1184.19691771907 -0.000000005477 -1184.19691771962 -0.000000000547 -1184.19691771963 -0.000000000013 -1184.19691771960 0.000000000033 -1184.19691772 19 1.180245837114e+03 -7.317207286347e+03 2.675128069112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134290. IVT= 300150 IEndB= 300150 NGot= 2818572288 MDV= 1743624159 LenX= 1743624159 LenY= 1743531302 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. 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.41754218e+00 5.71900931e-01 -8.59537362e-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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022224236 0.034970538 0.000928300 0.026761909 0.025284211 -0.000263237 0.005805493 0.035367060 0.023466210 0.030649947 -0.028912730 0.000921027 -0.002960927 -0.000278021 0.005284314 0.011432527 -0.018032732 0.005010677 0.011866180 0.009569184 -0.000653950 0.008372323 0.002192493 0.010072221 0.002441875 0.001180912 -0.000932454 0.002615364 -0.002374680 0.001193763 0.003382448 0.000584738 -0.001098237 0.007617974 0.005621849 0.007687185 -0.019673044 -0.034035799 -0.019436501 0.010702943 0.011544249 0.003778945 -0.003358979 -0.030569824 0.000089005 -0.032728120 0.009656881 -0.001418550 0.003700785 -0.009922778 0.000452277 0.038738422 -0.001543613 -0.000282310 -0.008030955 -0.014829620 -0.000190187 -0.008053047 -0.002252035 -0.000528619 -0.008475459 0.021006088 -0.000434471 -0.011915858 0.032082936 -0.000492496 0.003233711 0.013482094 -0.006598199 0.018601723 -0.020359740 0.000695999 -0.049117308 -0.003043016 -0.001100965 -0.001155548 -0.001835313 -0.000021569 -0.007381593 0.001337937 0.005953077 -0.003025106 -0.007455733 -0.014192227 -0.002605400 -0.008446424 -0.013293623 -0.004857356 -0.002622940 0.005185607 -0.000771224 0.002724571 0.005705042 -0.000521061 0.005019214 -0.005910697 -0.000473428 0.002680550 0.005779192 0.002674775 -0.007391516 0.000094281 0.007298466 0.001235873 -0.000613816 -0.000907060 -0.003753726 -0.007373196 -0.007143125 -0.007852974 -0.011192291 0.002065672 -0.006825569 0.005224429 0.002077495 -0.007089422 -0.003942475 -0.001446081 0.005734607 -0.000015006 -0.004265357 -0.002819736 -0.000089794 -0.004991526 0.005435380 -0.003050571 0.004920812 -0.003287913 0.002143031 0.006704747 -0.001991387 0.003649675 0.000491325 -0.005633035 0.000079684 -0.003169226 0.005682038 0.003725399 0.000098410 -0.004869590 0.000048368 -0.003004299 0.005636463 -0.004042263 0.049117308 0.012062504 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1184.22954682482 -1184.22959891332 -0.000052088497 -1184.22964026944 -0.000041356124 -1184.22963123205 0.000009037388 -1184.22964200020 -0.000010768148 -1184.22964218498 -0.000000184782 -1184.22964225408 -0.000000069095 -1184.22964229992 -0.000000045839 -1184.22964230168 -0.000000001762 -1184.22964230161 0.000000000067 -1184.22964230172 -0.000000000112 -1184.22964230 11 1.178574330046e+03 -7.295293294268e+03 2.665324344509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134290. IVT= 300150 IEndB= 300150 NGot= 2818572288 MDV= 1743624159 LenX= 1743624159 LenY= 1743531302 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. 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.890530 -9.883708 -9.883201 -9.881626 -1.027481 -1.025117 -0.959280 -0.952090 -0.865661 -0.839217 -0.814413 -0.779570 -0.746889 -0.715255 -0.711053 -0.701538 -0.679592 -0.671881 -0.657308 -0.641754 -0.606277 -0.593490 -0.578695 -0.561768 -0.554226 -0.542156 -0.538572 -0.505001 -0.495286 -0.482307 -0.479118 -0.460567 -0.446207 -0.438142 -0.434569 -0.428485 -0.417941 -0.413836 -0.408173 -0.403218 -0.399003 -0.391230 -0.384065 -0.381116 -0.380645 -0.373470 -0.371803 -0.369181 -0.365994 -0.364021 -0.351945 -0.350737 -0.344017 -0.342802 -0.335303 -0.331525 -0.329552 -0.320239 -0.315959 -0.312801 -0.293867 -0.288651 -0.276011 -0.273699 -0.266579 -0.264815 -0.244542 -0.240272 -0.223208 -0.204440 -0.191098 -0.158440 -0.108336 -0.071587 -0.046065 -0.037988 0.015682 0.029451 0.038018 0.051374 0.066128 0.079089 0.087118 0.095561 0.103724 0.106117 0.108980 0.109763 0.111491 0.115475 0.124887 0.127363 0.128730 0.136295 0.138340 0.139455 0.141844 0.145378 0.146957 0.152773 0.157341 0.162106 0.166332 0.172615 0.180250 0.181297 0.186648 0.188277 0.190790 0.197159 0.201894 0.205332 0.208532 0.209342 0.214221 0.216805 0.218876 0.222128 0.224821 0.229666 0.236024 0.242378 0.248813 0.249778 0.252516 0.255382 0.259532 0.270310 0.273326 0.276330 0.283729 0.287044 0.296854 0.305007 0.310864 0.311993 0.315030 0.317905 0.323640 0.333824 0.339475 0.342132 0.346491 0.352392 0.356712 0.357285 0.363148 0.365923 0.374323 0.375385 0.377083 0.380724 0.383787 0.386324 0.391345 0.400495 0.404819 0.413734 0.419176 0.424953 0.428923 0.440181 0.442817 0.449957 0.460609 0.469181 0.469446 0.476842 0.479474 0.481616 0.489269 0.492955 0.506712 0.524232 0.529710 0.542442 0.556573 0.561596 0.564457 0.579978 0.580995 0.601672 0.606429 0.622809 0.627254 0.631646 0.647814 0.685518 0.693798 0.725437 0.744025 0.747186 0.751181 0.760676 0.770519 0.787217 0.801127 0.804129 0.818214 0.830110 0.833494 0.849046 0.854410 0.865049 0.877646 0.888955 0.905178 0.911571 0.925813 0.937379 0.950566 0.965073 0.967748 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6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 1.13241 0.85923 0.95745 0.90512 1.01724 1.17311 1.22297 0.21823 0.32921 0.43750 1.13237 0.85930 0.94664 0.90898 1.19841 0.99530 1.23284 0.40232 0.17109 0.46437 1.13250 0.85919 0.97286 0.85824 1.25969 1.09523 1.02880 0.39638 0.24418 0.38270 1.13254 0.85912 0.97947 0.85437 1.18302 1.14098 1.04833 0.32841 0.29834 0.37480 1.15938 0.83089 0.83158 0.74837 0.97291 1.13420 0.90900 0.13423 0.29184 0.03381 1.15914 0.83108 0.82436 0.74755 0.97274 0.99658 1.15435 0.08280 0.19836 0.47139 1.17433 0.81421 0.73073 0.63642 0.90456 0.93968 0.78569 0.12838 0.20928 0.03464 1.17435 0.81421 0.73155 0.62755 0.86117 0.84725 0.91698 0.06939 0.14816 0.17016 1.17429 0.81424 0.72416 0.62531 0.86187 0.89774 0.90134 0.08206 0.15873 0.15883 1.17429 0.81423 0.72390 0.62550 0.87145 0.92617 0.86198 0.12508 0.19060 0.07825 1.17430 0.81429 0.72403 0.61424 0.90157 0.88672 0.86517 0.17868 0.14313 0.09745 1.17429 0.81411 0.72858 0.67807 0.85479 0.88410 0.91211 0.11919 0.14045 0.18122 1.17456 0.81399 0.78787 0.29328 0.84038 0.89998 0.73009 0.10575 0.03612 0.17220 1.17422 0.81400 0.74725 0.32344 0.85321 0.89185 0.87567 -0.02448 -0.04450 0.19948 1.17417 0.81378 0.74212 0.46516 0.90486 0.91907 0.84899 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0.29506 0.51186 0.27927 0.51388 0.29507 0.51562 0.27051 0.51294 0.29773 0.51038 0.28673 0.50949 0.25120 0.48066 0.15092 0.51056 0.23201 0.51598 0.23418 0.50577 0.25660 0.49523 0.18518 0.50523 0.25958 0.50944 0.23560 0.50552 0.25158 0.51003 0.24772 0.50548 0.25116 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.252452 -0.311614 -0.229776 -0.199401 -0.046219 -0.438362 -0.357916 -0.360755 -0.398575 -0.391434 -0.399578 -0.486905 0.145784 0.189862 -0.083242 0.222459 0.140854 0.251268 0.284257 -0.389143 -0.387194 0.373116 -0.801179 -0.483479 0.132707 -0.809600 0.229846 0.174749 0.169583 0.210497 0.213832 0.191126 0.208873 0.191055 0.213866 0.189322 0.202889 0.239316 0.368416 0.257427 0.249848 0.237623 0.319589 0.235196 0.254956 0.242900 0.242254 0.243355 0.00000 -2.15807943e+00 -2.22734881e-01 -3.48623526e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4853 -0.5661 -0.8861 5.5852 -125.9197 -162.2914 -150.4563 -6.3556 4.5133 0.5333 20.3028 -16.0690 -4.2338 -6.3556 4.5133 0.5333 -270.9396 -0.9240 6.5274 -58.1110 -87.8356 -44.2578 -21.5884 -17.8853 -3.3785 -13.6626 -10825.1931 -3961.8752 -827.7316 331.6516 61.0052 481.9325 -318.5317 -43.7527 -349.2419 -2497.7898 -2081.3523 -780.2956 -135.1840 17.8032 151.9618 0 -1184.2296423 9.198E-9 1.211E-5 15.0946096,-11.9468943,-3.1477152,-4.7252611,3.3555335,0.3965067 C01 [X(C20H22N2O4)] -2.1580794 -0.2227349 -0.3486235 @ -0.000052346 0.000006616 -0.000005935 0.000021049 0.000023780 0.000013300 0.000008512 -0.000007474 -0.000002231 0.000019499 -0.000018788 0.000010309 0.000015158 0.000027917 -0.000032875 0.000008872 0.000021753 -0.000012248 -0.000013807 -0.000012168 -0.000007394 0.000025474 -0.000027072 -0.000005828 -0.000001859 0.000006102 0.000005579 -0.000005770 0.000000255 0.000016998 0.000003094 -0.000014078 0.000000886 -0.000044683 0.000000253 0.000017473 -0.000003137 -0.000010731 0.000019631 -0.000006754 -0.000003985 -0.000007171 -0.000001689 -0.000004035 -0.000002040 0.000013288 0.000019017 0.000008193 0.000004104 0.000006488 -0.000002617 0.000039377 -0.000002801 0.000013784 -0.000005280 -0.000011533 0.000002683 -0.000002390 -0.000006050 0.000000072 0.000002987 0.000009143 0.000003061 -0.000006618 0.000012417 -0.000000103 -0.000008292 -0.000015990 0.000003584 0.000011914 -0.000003630 0.000008124 -0.000047150 -0.000012439 -0.000016326 0.000001871 -0.000004175 0.000003669 -0.000002636 -0.000003049 0.000001032 -0.000003002 0.000003546 0.000000886 0.000001040 0.000005093 0.000002524 0.000005154 -0.000000153 0.000003238 -0.000001249 0.000000323 -0.000006441 -0.000000788 -0.000006236 -0.000000537 -0.000003937 -0.000003218 0.000000234 0.000002523 -0.000003836 -0.000000370 0.000000937 0.000000870 0.000001215 0.000001205 0.000000493 0.000002738 0.000011231 0.000006257 -0.000001165 0.000007797 0.000005186 -0.000004883 0.000004481 0.000001028 -0.000005241 -0.000001970 -0.000000683 -0.000005230 -0.000000357 -0.000001754 0.000000167 0.000016781 0.000005030 -0.000018219 -0.000005259 0.000002569 -0.000006348 -0.000006450 0.000009123 -0.000016157 0.000000154 -0.000000540 0.000006120 -0.000000399 0.000002278 0.000004138 -0.000000683 -0.000000035 0.000006202 0.000000003 -0.000001085 0.000003519 332.22499999999974 AuxInfo=1/0/N:26,23,11,9,10,21,20,7,8,24,12,22,18,19,16,13,25,15,14,17,6,5,3,4,1,2/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:48OOO1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s3s6s12;s6;s14;s1s15;s2s15;s1s14;s17;s16;s19s20;s19;s18;s22;s2s4s24;s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s20;s21;s23;s23;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000156618 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 0 1 AuxInfo=1/0/N:26,23,11,9,10,21,20,7,8,24,12,22,18,19,16,13,25,15,14,17,6,5,3,4,1,2/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:48OOO1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s3s6s12;s6;s14;s1s15;s2s15;s1s14;s17;s16;s19s20;s19;s18;s22;s2s4s24;s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s20;s21;s23;s23;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10798.inp" -scrdir="/scratch/" chk=000156618-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 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 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000156618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000199 0.000052 0.085627 0.024815 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.133181e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2267.1649659161 304 712 304 94 94 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:26,23,11,9,10,21,20,7,8,24,12,22,18,19,16,13,25,15,14,17,6,5,3,4,1,2/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:48OOO1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s3s6s12;s6;s14;s1s15;s2s15;s1s14;s17;s16;s19s20;s19;s18;s22;s2s4s24;s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s20;s21;s23;s23;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.681556 0.000000 4.627820 5.216210 0.000000 6.985436 2.308068 6.688294 0.000000 7.063691 5.541142 2.965469 5.963985 0.000000 3.712885 2.909554 2.345072 4.601402 3.617794 0.000000 7.074013 5.417078 3.467598 5.805994 1.483761 3.873943 0.000000 8.425546 6.432658 4.317753 6.387613 1.483407 4.847784 2.468520 0.000000 8.324897 6.897141 4.517866 7.147437 2.493369 5.341868 1.541448 2.937005 0.000000 9.527086 7.741258 5.213138 7.641412 2.492266 6.102389 2.937033 1.541872 2.531628 0.000000 9.576046 7.692370 5.555385 7.552529 2.937138 6.303138 2.541168 2.540342 1.545457 1.545598 0.000000 6.058985 4.444993 2.477740 5.102425 1.467534 2.445380 2.456428 2.447592 3.814895 3.808493 4.336706 0.000000 4.631909 4.136877 1.262719 5.463094 2.509312 1.394380 3.042511 3.821076 4.393479 4.977027 5.311490 1.544491 0.000000 2.312669 3.071376 3.001204 5.205922 4.925966 1.414058 5.032277 6.223518 6.423253 7.416041 7.530675 3.829722 2.542292 0.000000 2.290254 2.395199 4.422508 4.702575 6.001792 2.479785 5.938799 7.225469 7.361369 8.459132 8.456080 4.876597 3.813796 1.457005 0.000000 1.394798 3.685036 5.185768 5.974464 7.175399 3.648031 7.086244 8.468675 8.431292 9.650354 9.624937 6.092908 4.853590 2.316469 1.415291 0.000000 3.605612 1.398447 5.376933 3.590624 6.355045 3.146252 6.198248 7.421875 7.652834 8.698617 8.624356 5.230223 4.520083 2.642590 1.409940 2.423492 0.000000 1.445240 4.387003 3.198791 6.582313 5.733479 2.583461 5.873010 7.096166 7.120137 8.181835 8.323058 4.758252 3.277888 1.396930 2.293715 2.289971 3.690276 0.000000 4.184527 2.473488 6.739508 4.167299 7.745135 4.556720 7.502074 8.787108 8.917345 10.049848 9.901248 6.642539 5.933242 3.884319 2.461889 2.802285 1.424564 4.684385 0.000000 2.508735 4.262177 6.581666 6.393334 8.443925 4.929605 8.266187 9.704138 9.605750 10.897951 10.799909 7.355768 6.196802 3.674937 2.490738 1.408206 2.864732 3.664394 2.485542 0.000000 3.729475 3.761116 7.227220 5.599628 8.665528 5.264224 8.421025 9.818452 9.797720 11.051744 10.898826 7.562455 6.623050 4.255272 2.829957 2.396020 2.459740 4.642630 1.435783 1.405129 0.000000 5.640046 2.853459 7.790386 3.684120 8.351498 5.514288 8.052381 9.232345 9.444092 10.494438 10.292900 7.295239 6.847267 5.107204 3.773566 4.262093 2.468729 6.054161 1.460715 3.839763 2.554233 0.000000 2.453634 5.761161 3.018935 7.864056 5.928998 3.472472 6.209420 7.284943 7.273035 8.230844 8.477636 5.131834 3.620044 2.691698 3.779388 3.647625 5.166636 1.489731 6.168140 4.934407 6.040740 7.542706 0.000000 6.360641 2.460729 7.665524 2.437982 7.739972 5.365623 7.456084 8.450508 8.832204 9.708865 9.517764 6.743476 6.586099 5.321673 4.217451 5.063091 2.807955 6.482783 2.461289 4.946296 3.797214 1.386234 7.943854 0.000000 6.047927 1.469908 6.520110 1.245035 6.348688 4.265835 6.146301 7.009703 7.553151 8.290142 8.171697 5.363062 5.367518 4.541219 3.764630 4.924416 2.501616 5.849213 2.927377 5.212709 4.362039 2.510121 7.230955 1.452978 0.000000 6.610806 4.365961 9.223181 4.952231 9.851230 6.975461 9.500523 10.727320 10.856124 11.972335 11.718643 8.807019 8.323772 6.445046 5.037211 5.218708 3.860539 7.247246 2.576329 4.423744 3.018654 1.512508 8.723996 2.514479 3.884100 0.000000 6.173489 5.064863 2.887622 5.855721 2.110134 3.336281 1.105481 3.407867 2.179048 3.924490 3.498012 2.646630 2.616960 4.290871 5.219109 6.254270 5.628682 5.018473 6.913094 7.442264 7.701815 7.604935 5.358874 7.183509 5.970695 9.028104 0.000000 7.312558 4.923936 4.226756 4.963713 2.157007 4.020495 1.123605 2.783223 2.187259 3.382875 2.841334 2.772186 3.519065 5.196662 5.865723 7.107457 5.866070 6.226850 7.094820 8.174896 8.141671 7.460665 6.793442 6.734093 5.425605 8.883118 1.798453 0.000000 8.713646 6.096550 4.998142 5.681277 2.161745 5.029961 2.785665 1.123674 3.378869 2.182555 2.833373 2.773277 4.259690 6.434033 7.250681 8.576923 7.230869 7.469329 8.530690 9.721813 9.674438 8.804752 7.856650 7.894041 6.452727 10.271212 3.784373 2.629356 0.000000 8.590064 6.788777 4.430603 6.802766 2.110564 5.057270 3.409060 1.106761 3.929442 2.185015 3.501883 2.628900 3.993129 6.421282 7.487079 8.701639 7.746907 7.225346 9.131164 9.968248 10.132911 9.616973 7.311605 8.857122 7.410224 11.120851 4.210679 3.779226 1.796449 0.000000 8.273644 7.461693 4.252348 7.963001 2.768144 5.539641 2.165207 3.348578 1.106695 2.811858 2.181705 4.091545 4.440134 6.526376 7.603920 8.560993 8.081709 7.022601 9.376484 9.797348 10.139912 10.040588 6.951910 9.537281 8.270029 11.460833 2.463519 3.092689 4.060811 4.152930 0.000000 8.564610 7.082906 5.187525 7.290936 3.442503 5.817150 2.174445 3.935047 1.107002 3.501491 2.196725 4.621598 5.047741 6.777306 7.576475 8.599461 7.793910 7.475824 8.961907 9.684348 9.822680 9.431972 7.717058 8.842297 7.657999 10.776295 2.522781 2.479608 4.191723 4.974338 1.788225 0.000000 9.527364 8.277828 5.010679 8.426140 2.764715 6.303100 3.344286 2.167024 2.808823 1.106997 2.180440 4.083334 5.038757 7.541593 8.710799 9.808886 9.115688 8.136731 10.500458 11.115120 11.402353 11.072309 7.985221 10.385752 8.973989 12.564154 4.140998 4.060585 3.090792 2.475633 2.635818 3.831477 0.000000 10.503627 8.454612 6.210024 8.110522 3.442212 6.988889 3.936904 2.175482 3.501981 1.107113 2.197466 4.613901 5.908180 8.343238 9.345340 10.579849 9.498700 9.158414 10.832613 11.808559 11.897352 11.183615 9.226511 10.306568 8.876626 12.651602 4.971617 4.198957 2.475545 2.526696 3.833980 4.359481 1.788933 0.000000 10.460699 8.748951 6.379011 8.601329 3.937341 7.310199 3.505290 3.504224 2.193595 2.192607 1.106455 5.375604 6.272289 8.492693 9.443676 10.567220 9.647975 9.206599 10.910961 11.745360 11.877027 11.309549 9.266209 10.545476 9.222229 12.716987 4.343914 3.852810 3.843617 4.348597 2.508164 2.557572 2.506485 2.555650 0.000000 9.857298 7.454204 6.124956 7.011148 3.359517 6.483849 2.828288 2.825612 2.182735 2.182442 1.110250 4.579362 5.672164 7.739302 8.510762 9.749309 8.495947 8.672469 9.707192 10.843406 10.798614 9.945032 9.000255 9.064564 7.740749 11.333929 3.843389 2.671565 2.660566 3.842457 3.095626 2.504005 3.094647 2.505271 1.781427 0.000000 6.180286 3.669762 3.357987 4.021747 2.165626 2.473923 2.755286 2.830179 4.211079 4.262250 4.636943 1.124679 2.191527 3.869356 4.618064 5.957145 4.671078 5.032243 6.031244 7.098481 7.100616 6.505643 5.687345 5.817937 4.396085 8.013566 3.014875 2.596935 2.691811 3.124790 4.727917 4.868621 4.773773 4.946694 5.733038 4.609831 0.000000 6.480726 5.043774 2.868499 5.630937 2.097691 3.027447 3.399100 2.586786 4.589951 4.009131 4.875821 1.108311 2.145867 4.334904 5.421733 6.589302 5.812154 5.153671 7.213901 7.865881 8.108933 7.868902 5.380388 7.310488 5.932543 9.373434 3.675407 3.747000 2.986987 2.279090 4.762080 5.505693 4.178485 4.660938 5.872302 5.166518 1.790043 0.000000 4.314602 2.098277 3.225512 3.586487 3.731726 1.028205 3.921102 4.779317 5.454697 6.116608 6.279221 2.507030 2.071032 2.051804 2.562393 3.924721 2.730458 3.400404 4.143931 5.037790 5.092606 4.882408 4.443634 4.542116 3.336579 6.383562 3.567922 3.783200 4.728004 5.040770 5.843976 5.883373 6.489003 6.915669 7.337913 6.285167 2.064112 3.119654 0.000000 2.820837 5.354166 7.274821 7.477098 9.339050 5.830463 9.159584 10.639275 10.452519 11.802058 11.699265 8.274223 7.028871 4.495243 3.476176 2.184884 3.957082 4.187993 3.483240 1.092491 2.189131 4.739750 5.251549 5.933700 6.286225 5.082038 8.282134 9.132103 10.713319 10.884215 10.572500 10.513997 11.959001 12.739379 12.615887 11.791995 8.091998 8.758621 6.037239 0.000000 4.647759 4.650936 8.316335 6.253736 9.717377 6.349902 9.429625 10.848667 10.787683 12.078706 11.884969 8.622561 7.711879 5.346442 3.923627 3.391836 3.447162 5.672997 2.185862 2.158689 1.093716 2.788199 7.030632 4.161983 5.010804 2.656622 8.715744 9.100278 10.660112 11.176429 11.155826 10.761253 12.456387 12.910606 12.857161 11.741237 8.117217 9.168251 6.137940 2.513284 0.000000 2.621395 6.458499 3.758284 8.616177 6.655617 4.333933 6.766362 8.061212 7.702707 8.887217 9.007082 6.004130 4.472613 3.440773 4.337273 3.938846 5.736191 2.139726 6.603389 5.080558 6.297258 8.017356 1.104995 8.530360 7.917733 9.104968 5.822745 7.381756 8.663507 8.163871 7.308539 8.039022 8.593475 9.922989 9.723153 9.565588 6.568746 6.341805 5.290605 5.218051 7.216972 0.000000 3.378317 5.885113 2.096537 7.811490 5.061025 3.232159 5.420363 6.400850 6.397647 7.265145 7.561175 4.416289 2.960826 2.905409 4.233341 4.410976 5.535438 2.127032 6.690288 5.769575 6.757814 7.985377 1.099780 8.214842 7.335798 9.265842 4.629832 6.121792 7.065376 6.419167 6.004733 6.920533 6.955059 8.264664 8.315610 8.155845 5.131779 4.650608 4.258314 6.196620 7.793421 1.803608 0.000000 2.849727 6.274599 3.664181 8.365679 6.546594 4.064613 7.014199 7.806456 8.107551 8.816722 9.217473 5.639831 4.222315 3.304330 4.292386 4.058115 5.654303 2.150601 6.595625 5.256900 6.398255 7.972233 1.107310 8.406811 7.725859 9.112201 6.250248 7.598048 8.388848 7.686004 7.769142 8.635709 8.533879 9.759481 10.021437 9.752531 6.202089 5.687209 4.985289 5.485413 7.349068 1.782985 1.795911 0.000000 7.448978 3.435265 8.619669 2.698342 8.439086 6.338542 8.125641 9.020008 9.445799 10.246508 10.020935 7.505857 7.498869 6.386080 5.309640 6.139554 3.900635 7.569331 3.464422 5.939520 4.707672 2.161586 9.024834 1.093372 2.154695 2.734336 7.949308 7.305407 8.355829 9.444450 10.226602 9.415402 10.999196 10.763698 11.032292 9.464635 6.509186 8.054321 5.457649 6.883718 4.900376 9.617873 9.267978 9.483112 0.000000 6.616646 4.875568 9.569576 5.624646 10.403974 7.327208 10.172115 11.294023 11.578285 12.600923 12.448276 9.262311 8.708624 6.685071 5.259753 5.259429 4.219942 7.368019 2.886661 4.328958 2.991230 2.171665 8.808912 3.248953 4.535985 1.106145 9.677001 9.618491 10.878713 11.599598 12.131186 11.567629 13.148550 13.283315 13.469761 12.111133 8.513035 9.734999 6.796732 4.855271 2.440928 9.197797 9.438130 9.073619 3.505468 0.000000 7.630238 4.871130 9.936620 4.945454 10.288491 7.652305 9.916162 11.051629 11.242785 12.282424 12.003504 9.285597 8.960935 7.273518 5.917334 6.235459 4.637390 8.176355 3.497486 5.509173 4.105007 2.168808 9.662490 2.614233 4.067200 1.101520 9.539994 9.199706 10.495023 11.465013 11.927709 11.136936 12.950415 12.892193 12.997228 11.524965 8.404551 9.846363 6.957399 6.183533 3.746567 10.085413 10.142194 10.061814 2.366693 1.787314 0.000000 6.617743 4.875845 9.460665 5.628248 10.201331 7.317267 9.722112 11.162598 11.009983 12.333015 11.968163 9.238840 8.649301 6.677824 5.254609 5.259058 4.216151 7.367211 2.885096 4.331074 2.992594 2.171639 8.821442 3.250035 4.537800 1.106159 9.164753 9.134476 10.753319 11.625491 11.583253 10.838619 12.895884 13.065644 12.923919 11.608635 8.503891 9.889551 6.814908 4.860124 2.446306 9.074214 9.400312 9.282794 3.507010 1.779561 1.787122 0.000000 C20H22N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:26,23,11,9,10,21,20,7,8,24,12,22,18,19,16,13,25,15,14,17,6,5,3,4,1,2/E:(4,5)(8,9)/CRV:6.3,7.3,10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:48OOO1O1NNCCCCCCC3C3C3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s7;s8;s9s10;s5;s3s6s12;s6;s14;s1s15;s2s15;s1s14;s17;s16;s19s20;s19;s18;s22;s2s4s24;s22;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s6;s20;s21;s23;s23;s23;s24;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3037220 0.1118775 0.0868850 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102990 LenC2= 16332 LenP2D= 49841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 2.99D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 292 292 292 292 292 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1183.72724921003 -1183.73167450513 -0.004425295101 -1183.58633894614 0.145335558990 -1183.79691525745 -0.210576311308 -1184.12726929196 -0.330354034503 -1184.19492017329 -0.067650881336 -1184.21752859347 -0.022608420179 -1184.22825859177 -0.010729998295 -1184.22915755664 -0.000898964876 -1184.22933530474 -0.000177748096 -1184.22937330435 -0.000037999611 -1184.22938061891 -0.000007314560 -1184.22967473759 -0.000294118678 -1184.22967423621 0.000000501375 -1184.22967529884 -0.000001062628 -1184.22967547846 -0.000000179626 -1184.22967556073 -0.000000082264 -1184.22967556944 -0.000000008708 -1184.22967556967 -0.000000000230 -1184.22967556978 -0.000000000109 -1184.22967556980 -0.000000000024 -1184.22967557 21 1.178574036068e+03 -7.295292370659e+03 2.665323693105e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1089136010. IVT= 301870 IEndB= 301870 NGot= 2818572288 MDV= 1743622439 LenX= 1743622439 LenY= 1743529582 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. 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. MDV= 2818571500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1088848403. 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 9.15D+02 1.82D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 2.75D+02 2.91D+00. 144 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 1.68D+00 9.87D-02. 144 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 8.93D-04 2.34D-03. 95 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 1.34D-07 3.26D-05. 15 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 1.35D-11 3.25D-07. 2 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 2.75D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 688 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 327.732 -7.178 307.461 23.857 11.475 150.292 560.937 15.263 671.331 66.758 52.609 249.649 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5227S 2017-08-31T11:33:23.000+02:00 -18.83911 -18.83662 -18.76879 -18.73729 -14.04487 -13.98400 -10.04293 -10.00529 -10.00307 -9.98455 -9.97777 -9.96845 -9.96658 -9.94738 -9.94092 -9.93676 -9.93516 -9.93478 -9.92981 -9.92256 -9.91142 -9.90779 -9.89053 -9.88371 -9.88320 -9.88163 -1.02749 -1.02512 -0.95929 -0.95207 -0.86565 -0.83923 -0.81442 -0.77958 -0.74689 -0.71526 -0.71106 -0.70154 -0.67960 -0.67188 -0.65731 -0.64176 -0.60628 -0.59349 -0.57870 -0.56177 -0.55423 -0.54216 -0.53857 -0.50500 -0.49529 -0.48231 -0.47912 -0.46057 -0.44621 -0.43815 -0.43458 -0.42849 -0.41794 -0.41384 -0.40817 -0.40323 -0.39901 -0.39123 -0.38407 -0.38113 -0.38065 -0.37348 -0.37181 -0.36918 -0.36600 -0.36402 -0.35195 -0.35074 -0.34402 -0.34281 -0.33530 -0.33152 -0.32956 -0.32024 -0.31596 -0.31281 -0.29387 -0.28865 -0.27602 -0.27370 -0.26658 -0.26482 -0.24457 -0.24027 -0.22321 -0.20441 -0.19110 -0.15845 -0.10834 -0.07159 -0.04607 -0.03799 0.01568 0.02943 0.03802 0.05137 0.06612 0.07907 0.08710 0.09557 0.10371 0.10610 0.10898 0.10975 0.11148 0.11547 0.12487 0.12736 0.12872 0.13628 0.13833 0.13944 0.14183 0.14535 0.14695 0.15277 0.15732 0.16211 0.16631 0.17260 0.18023 0.18130 0.18663 0.18826 0.19079 0.19715 0.20187 0.20533 0.20852 0.20933 0.21420 0.21679 0.21881 0.22210 0.22480 0.22960 0.23596 0.24235 0.24879 0.24975 0.25246 0.25537 0.25951 0.27029 0.27324 0.27632 0.28371 0.28702 0.29684 0.30500 0.31084 0.31191 0.31501 0.31790 0.32364 0.33380 0.33949 0.34212 0.34649 0.35238 0.35671 0.35729 0.36310 0.36591 0.37430 0.37536 0.37703 0.38071 0.38377 0.38630 0.39133 0.40045 0.40480 0.41374 0.41917 0.42493 0.42892 0.44017 0.44279 0.44994 0.46063 0.46919 0.46946 0.47684 0.47948 0.48162 0.48926 0.49295 0.50670 0.52422 0.52973 0.54248 0.55656 0.56158 0.56447 0.57999 0.58100 0.60167 0.60643 0.62281 0.62726 0.63165 0.64779 0.68551 0.69381 0.72543 0.74406 0.74719 0.75119 0.76067 0.77049 0.78722 0.80111 0.80414 0.81823 0.83009 0.83351 0.84905 0.85442 0.86506 0.87764 0.88894 0.90516 0.91157 0.92583 0.93737 0.95054 0.96503 0.96775 0.98086 0.98260 0.99195 1.00101 1.01821 1.02038 1.03441 1.04444 1.04765 1.04962 1.06559 1.08172 1.09324 1.09442 1.10713 1.11610 1.12376 1.14200 1.14592 1.16225 1.16791 1.17366 1.18222 1.19505 1.20054 1.22043 1.23184 1.27502 1.29416 1.30289 1.31845 1.32405 1.33851 1.36721 1.39659 1.41577 1.46451 1.48577 1.57280 1.67314 1.72420 1.73245 1.76022 22.26050 22.44650 22.44996 22.48853 22.50138 22.51579 22.54906 22.57843 22.59417 22.59745 22.60277 22.63123 22.63781 22.65559 22.67806 22.68055 22.68560 22.71864 22.74242 22.79431 31.50667 31.55158 41.49955 41.52189 41.54224 41.57077 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.252449 -0.311412 -0.229893 -0.199205 -0.046257 -0.438367 -0.358127 -0.360695 -0.398424 -0.391374 -0.399479 -0.486907 0.146098 0.189656 -0.083250 0.222564 0.140733 0.251215 0.284273 -0.389209 -0.387118 0.373071 -0.801157 -0.483398 0.132350 -0.809608 0.229887 0.174781 0.169583 0.210504 0.213784 0.191110 0.208846 0.191036 0.213826 0.189265 0.202868 0.239307 0.368425 0.257435 0.249839 0.237614 0.319566 0.235199 0.254942 0.242921 0.242264 0.243365 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 O O O O N N C C C C C C C C C C C C C C C C C C C C -0.252449 -0.311412 -0.229893 -0.199205 -0.046257 -0.069942 0.046542 0.019392 0.006469 0.008508 0.003613 -0.044732 0.146098 0.189656 -0.083250 0.222564 0.140733 0.251215 0.284273 -0.131774 -0.137280 0.373071 -0.008777 -0.228456 0.132350 -0.081058 0.00000 2.12212466e+00 -5.21670901e-01 2.30624629e-01 3.27732350e+02 -7.17772023e+00 3.07461110e+02 2.38565449e+01 1.14750950e+01 1.50292130e+02 -8.9308 -2.3753 0.0006 0.0009 0.0010 4.5196 12.8954 20.2487 27.2789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6206 19.3675 27.2408 38.6503 64.1600 77.8825 80.3533 108.3560 148.9672 152.4667 160.5723 171.9011 186.9878 192.2344 205.6299 215.8038 230.3582 246.6177 282.3081 289.2226 292.0895 319.5631 322.3860 351.1414 374.7729 383.9288 394.6478 420.9605 434.9716 447.7830 506.7462 515.7798 519.1344 541.3028 547.4229 552.7681 577.5920 601.3377 616.4250 648.3074 666.9831 693.3982 696.2537 732.1177 748.3503 765.5710 775.8121 779.9967 783.6634 799.6498 805.9546 806.4236 854.1211 855.7766 870.8912 898.8780 914.3630 932.6521 943.2993 957.4472 981.7453 992.8925 1002.8806 1026.3684 1030.8034 1045.2031 1050.5406 1051.5994 1081.4764 1109.5856 1112.0968 1123.5471 1131.0382 1136.3981 1154.5939 1166.2809 1172.6334 1194.4648 1205.3267 1233.4576 1246.9106 1260.6070 1263.3826 1265.9228 1288.5790 1297.1397 1331.4129 1338.1408 1342.0515 1344.0949 1351.9377 1368.9852 1379.9388 1395.6819 1397.2781 1399.8997 1410.7276 1445.6372 1450.5746 1454.9600 1461.2200 1461.8932 1463.9080 1465.0353 1466.5073 1468.1040 1471.6351 1476.9055 1478.3393 1535.5631 1575.3386 1607.9866 1616.1365 1626.0570 1642.5451 1695.5395 2798.6156 2815.3725 2830.4951 2965.1367 2975.6171 2982.6526 2986.3435 2989.4707 3005.0007 3017.2829 3029.2340 3035.3021 3048.5396 3054.7908 3057.2597 3059.7682 3104.5509 3115.4060 3160.6407 3172.4142 3185.6566 3440.0467 5.5436 3.8639 5.3450 3.4554 3.7361 5.2429 5.1179 4.1305 2.1895 3.7909 1.4856 1.7942 3.1801 4.0172 2.3116 4.6968 2.4950 2.6837 5.5474 2.9179 2.5661 5.3889 3.6223 3.0809 1.9142 6.4717 5.1644 7.2859 3.4537 2.9526 5.6397 4.5652 4.0603 2.2698 4.8656 5.0905 3.8855 4.3201 5.0745 4.8348 5.5823 4.1690 6.1422 5.3612 1.9062 6.3510 2.8624 3.0816 7.1469 4.2538 1.6873 1.5435 1.5813 2.3550 1.3845 3.0507 2.8866 3.3372 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