Gaussian 09 GINC-KIMIK2030 CBGUSER 000179970 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.1968999999998 0 1 AuxInfo=1/0/N:23,22,10,11,8,9,14,15,16,17,20,19,12,13,6,18,7,21,5,1,4,3,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,16.3,18.3,21.1/rA:50OOOO1NCCCCCCCC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s6;s12;s13;s13;s14;s15;s2s16s17;s2;s5s19;s3s4s5;s3;s22;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s15;s16;s17;s19;s19;s20;s20;s5;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2899.inp" -scrdir="/scratch/" chk=000179970.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000179970 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 16 16 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 19 19 19 20 20 22 22 22 23 23 23 7 36 18 19 21 22 21 20 21 45 7 8 12 24 9 25 10 26 27 11 28 29 11 30 31 32 33 13 34 35 14 15 16 37 17 38 18 39 18 40 20 41 42 43 44 23 46 47 48 49 50 1.4472 0.9721 1.3818 1.457 1.3825 1.4649 1.2142 1.4795 1.3993 1.0235 1.5461 1.5391 1.5426 1.1185 1.5366 1.1109 1.5336 1.1061 1.1078 1.5326 1.1044 1.1084 1.535 1.1061 1.1075 1.1064 1.1072 1.5019 1.1149 1.1068 1.4011 1.4079 1.3992 1.091 1.3905 1.0897 1.3984 1.0841 1.409 1.0868 1.5336 1.104 1.1034 1.1178 1.1184 1.5136 1.1044 1.106 1.0973 1.1018 1.0961 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 A93 7 18 21 20 20 21 7 7 7 8 8 12 1 1 1 6 6 9 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 11 11 30 9 9 9 10 10 32 6 6 6 13 13 34 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 2 2 16 2 2 2 20 20 41 5 5 5 19 19 43 3 3 4 3 3 3 23 23 46 22 22 22 48 48 49 1 2 3 5 5 5 6 6 6 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 36 19 22 21 45 45 8 12 24 12 24 24 6 9 25 9 25 25 10 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 34 35 34 35 35 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 16 17 17 20 41 42 41 42 42 19 43 44 43 44 44 4 5 5 23 46 47 46 47 47 48 49 50 49 50 50 110.9006 118.0621 116.7484 118.0921 115.5981 118.2612 109.4991 109.9643 107.8453 111.6636 109.3104 108.4718 104.1168 109.4564 107.5677 112.2416 111.768 111.3187 111.4452 110.1955 109.2445 110.0007 109.966 105.8332 110.6629 110.4623 109.236 110.2967 110.1792 105.8926 111.3731 109.8496 109.7797 109.9386 109.7992 105.9569 111.1435 109.8035 109.9324 109.9666 109.8583 106.008 111.9232 108.3253 110.3702 109.9469 110.9611 105.0562 120.1646 120.4473 119.3881 121.0338 119.707 119.2592 120.7656 119.7582 119.4762 118.3305 119.7212 121.9483 118.5985 121.7683 119.6331 125.4967 112.6198 121.8835 102.9757 108.7714 109.2959 111.9548 113.2025 110.3029 113.1044 109.4384 107.3053 109.7909 109.5726 107.4485 124.3267 108.2071 127.3359 110.1077 108.4977 100.2186 112.7408 113.4302 111.0457 111.6821 110.9712 111.5119 107.1849 107.8449 107.4292 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 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 D133 D134 36 36 36 19 19 18 18 18 22 22 21 21 21 21 21 21 45 45 45 20 20 45 45 8 8 8 12 12 12 24 24 24 7 7 7 12 12 12 24 24 24 7 7 7 8 8 8 24 24 24 1 1 1 6 6 6 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 6 6 34 34 35 35 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 40 2 2 2 41 41 41 42 42 42 3 3 3 46 46 46 47 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 7 7 7 18 18 19 19 19 21 21 22 22 22 20 20 20 20 20 20 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 6 9 25 16 17 20 41 42 4 5 23 46 47 19 43 44 19 43 44 3 4 3 4 1 9 25 1 9 25 1 9 25 10 26 27 10 26 27 10 26 27 13 34 35 13 34 35 13 34 35 11 28 29 11 28 29 11 28 29 11 30 31 11 30 31 11 30 31 10 32 33 10 32 33 10 32 33 9 32 33 9 32 33 9 32 33 14 15 14 15 14 15 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 2 17 2 17 2 16 2 16 5 43 44 5 43 44 5 43 44 48 49 50 48 49 50 48 49 50 -174.8211 -54.637 66.446 -0.0939 179.8552 178.7985 -62.2847 58.1983 -3.4103 172.7001 75.8262 -47.992 -164.4209 -85.6906 37.056 153.3517 62.6145 -174.6389 -58.3432 163.6564 -20.3839 16.2007 -167.8395 174.24 55.9511 -69.9393 -62.7157 178.9954 53.105 55.3888 -62.9001 171.2095 -55.8485 66.5656 -177.5643 -177.8803 -55.4662 60.4039 62.0917 -175.4943 -59.6241 168.347 46.9685 -67.5431 -69.8892 168.7322 54.2207 50.6304 -70.7481 174.7404 -171.0398 66.52 -49.5687 -55.9571 -178.3972 65.5141 70.1773 -52.2628 -168.3515 56.6467 178.6933 -65.1755 -65.8793 56.1672 172.2984 177.9433 -60.0102 56.121 55.0653 176.9624 -66.7828 177.6021 -60.5009 55.754 -65.8478 56.0492 172.3041 -55.8232 -177.6253 66.068 -177.8182 60.3797 -55.927 65.9877 -55.8144 -172.1211 -78.3782 101.565 42.0604 -137.9964 157.843 -22.2138 179.952 -0.0547 0.0082 -179.9984 -179.976 0.0766 -0.0324 -179.9798 -0.0017 179.9435 -179.9951 -0.0499 0.0489 -179.8158 179.9964 0.1317 179.9639 0.0192 0.0199 -179.9247 -179.9939 -0.0427 -0.1263 179.8249 -78.0005 159.449 41.6641 165.3244 42.7739 -75.011 39.8858 -82.6647 159.5504 51.104 -68.4271 171.8461 172.422 52.8909 -66.836 -60.276 -179.8071 60.4661 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|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 288 300 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 50 50 50 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= 18528 NPrTT= 93229 LenC2= 14212 LenP2D= 43110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 6.86D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00201 0.00261 0.00375 0.00475 0.00487 0.00586 0.00590 0.00801 0.00928 0.00991 0.01067 0.01505 0.01721 0.01851 0.01906 0.01966 0.01997 0.02041 0.02068 0.02074 0.02094 0.02104 0.02138 0.02142 0.02450 0.03546 0.03712 0.04015 0.04059 0.04293 0.04312 0.04531 0.04764 0.04818 0.04839 0.05109 0.05445 0.05478 0.05502 0.05567 0.05682 0.05699 0.05729 0.05834 0.05940 0.06093 0.06301 0.07022 0.07318 0.07988 0.08057 0.08108 0.08267 0.08715 0.09371 0.09450 0.09486 0.10830 0.11738 0.12023 0.12935 0.13024 0.13184 0.13408 0.13840 0.14987 0.15375 0.15937 0.15993 0.16005 0.16024 0.16039 0.16078 0.16178 0.16189 0.17155 0.17302 0.20408 0.21458 0.21854 0.22009 0.22150 0.22579 0.22997 0.23255 0.24023 0.24813 0.25027 0.25233 0.25764 0.26633 0.27269 0.27403 0.27619 0.28354 0.28433 0.28885 0.29038 0.29203 0.29731 0.31116 0.31728 0.31832 0.31971 0.32150 0.32391 0.32529 0.32788 0.32857 0.32878 0.32912 0.32949 0.33007 0.33017 0.33029 0.33046 0.33204 0.33209 0.33292 0.33467 0.33779 0.33995 0.34137 0.34684 0.34822 0.34974 0.35188 0.35641 0.36949 0.38181 0.39065 0.41318 0.41709 0.43554 0.44045 0.44882 0.45104 0.45900 0.48006 0.49153 0.50563 0.53046 0.89176 RFO step: Lambda=-2.44741521D-08. 1 2 3 0.00170198 0.00000163 0.00000000 0.00000081 0.00000003 0.00000003 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 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1.86410 1.98368 1.87221 1.89452 1.92249 1.91697 1.87004 2.10505 2.12562 2.05249 2.12647 2.07911 2.07755 2.12172 2.08204 2.07940 2.08183 2.08555 2.11578 2.08932 2.11922 2.07463 2.17082 2.01780 2.09454 1.84725 1.92074 1.92013 1.92640 1.93590 1.91268 1.94962 1.87641 1.92605 1.92059 1.90052 1.88975 2.17403 1.90670 2.20243 1.93909 1.89620 1.80776 1.93939 1.95475 1.92180 1.93544 1.92910 1.91736 1.90297 1.88947 1.88843 -3.08145 -0.94519 1.15049 -0.00030 3.13291 -3.13898 -1.05749 1.05172 0.04676 -3.10198 1.48129 -0.65733 -2.70027 -2.16260 -0.05387 2.00368 0.95611 3.06485 -1.16079 -3.13400 0.00030 0.03049 -3.11840 3.07502 0.95220 -1.14930 -1.03062 3.12974 1.02824 1.02036 -1.10246 3.07922 -0.95192 1.16106 -3.09715 -3.11521 -1.00223 1.02275 1.08078 -3.08943 -1.06445 2.93739 0.80795 -1.20727 -1.19139 2.96236 0.94713 0.90176 -1.22768 3.04028 -3.06007 1.08538 -0.95089 -0.98000 -3.11773 1.12918 1.12104 -1.01669 -3.05297 0.97117 3.10591 -1.13360 -1.13995 0.99479 3.03846 3.10415 -1.04430 0.99937 0.97278 3.11018 -1.12948 3.10573 -1.04006 1.00346 -1.12016 1.01724 3.06077 -0.96521 -3.09459 1.14050 -3.09789 1.05592 -0.99218 1.14098 -0.98840 -3.03649 -1.32326 1.81236 0.77806 -2.36951 2.83382 -0.31374 3.13511 -0.01792 -0.00076 3.12940 -3.13624 0.01381 -0.00044 -3.13358 0.00146 3.13497 -3.12871 0.00480 0.00093 -3.13315 3.13408 0.00000 3.13191 -0.00094 -0.00146 -3.13431 -3.13381 -0.00022 0.00045 3.13405 -1.07737 3.12302 1.05427 3.12806 1.04526 -1.02349 1.00475 -1.07804 3.13639 0.96887 -1.14369 3.05682 3.08230 0.96974 -1.11294 -1.04341 3.12721 1.04453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.008488 0.001702 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.427962e-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 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 19 19 19 20 20 22 22 22 23 23 23 7 36 18 19 21 22 21 20 21 45 7 8 12 24 9 25 10 26 27 11 28 29 11 30 31 32 33 13 34 35 14 15 16 37 17 38 18 39 18 40 20 41 42 43 44 23 46 47 48 49 50 1.48 0.9906 1.4104 1.4737 1.4092 1.4892 1.2609 1.4636 1.3755 1.0209 1.5427 1.5506 1.5583 1.111 1.5433 1.1162 1.5466 1.1116 1.1061 1.5472 1.1101 1.1087 1.5464 1.1071 1.1094 1.1067 1.11 1.5208 1.1053 1.1091 1.4171 1.4207 1.4133 1.0972 1.4087 1.0969 1.4163 1.0943 1.415 1.0946 1.5297 1.1093 1.1083 1.1039 1.1073 1.5317 1.1043 1.1022 1.1039 1.103 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A93 7 18 21 20 20 21 7 7 7 8 8 12 1 1 1 6 6 9 6 6 6 10 10 26 7 7 7 11 11 28 8 8 8 11 11 30 9 9 9 10 10 32 6 6 6 13 13 34 12 12 14 13 13 16 13 13 17 14 14 18 15 15 18 2 2 16 2 2 2 20 20 41 5 5 5 19 19 43 3 3 4 3 3 3 23 23 46 22 22 22 48 48 49 1 2 3 5 5 5 6 6 6 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 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 36 19 22 21 45 45 8 12 24 12 24 24 6 9 25 9 25 25 10 26 27 26 27 27 11 28 29 28 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 34 35 34 35 35 14 15 15 16 37 37 17 38 38 18 39 39 18 40 40 16 17 17 20 41 42 41 42 42 19 43 44 43 44 44 4 5 5 23 46 47 46 47 47 48 49 50 49 50 50 108.7318 117.9027 115.3603 122.2231 118.8493 118.9139 109.9591 110.8702 106.6958 112.2875 108.7073 108.1218 106.7023 110.9126 109.4349 112.1377 108.7759 108.8202 112.4595 108.9178 109.1718 109.1016 110.4142 106.5935 111.4656 109.7923 108.2213 110.2646 109.8051 107.175 111.0556 110.0219 109.3496 110.222 109.215 106.8775 110.4995 109.9123 109.5905 110.697 109.2585 106.805 113.6553 107.2654 108.5497 110.1519 109.837 107.1457 120.61 121.7906 117.5986 121.8388 119.1231 119.0349 121.5652 119.293 119.14 119.2789 119.492 121.2275 119.7092 121.4218 118.8675 124.3787 115.6103 120.0093 105.8352 110.0463 110.0141 110.3761 110.9237 109.5903 111.7076 107.5024 110.3564 110.0452 108.8886 108.2778 124.5606 109.2458 126.1921 111.1065 108.6456 103.5742 111.1192 111.994 110.1124 110.8876 110.5331 109.8548 109.036 108.2568 108.1997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D132 D133 36 36 36 19 19 18 18 18 22 22 21 21 21 21 21 21 45 45 45 20 20 45 45 8 8 8 12 12 12 24 24 24 7 7 7 12 12 12 24 24 24 7 7 7 8 8 8 24 24 24 1 1 1 6 6 6 25 25 25 6 6 6 26 26 26 27 27 27 7 7 7 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 6 6 34 34 35 35 12 12 15 15 12 12 14 14 13 13 37 37 13 13 38 38 14 14 39 39 15 15 40 40 2 2 2 41 41 41 42 42 42 3 3 3 46 46 46 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 7 7 7 18 18 19 19 19 21 21 22 22 22 20 20 20 20 20 20 21 21 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 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 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 6 9 25 16 17 20 41 42 4 5 23 46 47 19 43 44 19 43 44 3 4 3 4 1 9 25 1 9 25 1 9 25 10 26 27 10 26 27 10 26 27 13 34 35 13 34 35 13 34 35 11 28 29 11 28 29 11 28 29 11 30 31 11 30 31 11 30 31 10 32 33 10 32 33 10 32 33 9 32 33 9 32 33 9 32 33 14 15 14 15 14 15 16 37 16 37 17 38 17 38 18 39 18 39 18 40 18 40 2 17 2 17 2 16 2 16 5 43 44 5 43 44 5 43 44 48 49 50 48 49 50 48 49 -176.5553 -54.1548 65.9141 -0.0479 179.4735 -179.8062 -60.5477 60.3005 2.6731 -177.7411 84.8357 -37.7023 -154.7549 -123.9234 -3.1014 114.7874 54.7157 175.5376 -66.5736 -179.5897 -0.0124 1.7721 -178.6506 176.1842 54.5566 -65.8513 -59.0458 179.3266 58.9187 58.463 -63.1647 176.4274 -54.5437 66.5206 -177.4538 -178.4937 -57.4294 58.5961 61.9226 -177.0131 -60.9876 168.3329 46.3272 -69.1356 -68.2256 169.7687 54.3059 51.6991 -70.3067 174.2306 -175.3289 62.1885 -54.4824 -56.1456 -178.6282 64.7009 64.2367 -58.2459 -174.9168 55.6492 177.9593 -64.9457 -65.3098 57.0003 174.0953 177.8591 -59.8308 57.2642 55.7341 178.1964 -64.7186 177.9448 -59.5929 57.4921 -64.1814 58.2809 175.3659 -55.3053 -177.3071 65.3457 -177.4992 60.499 -56.8482 65.3691 -56.6327 -173.9799 -75.9283 103.7222 44.463 -135.8865 162.2525 -18.097 179.6225 -1.0331 -0.0423 179.3021 -179.69 0.8061 -0.0294 -179.5334 0.0846 179.6227 -179.2604 0.2777 0.0573 -179.5096 179.562 -0.0049 179.4464 -0.0553 -0.0834 -179.5851 -179.5579 -0.014 0.0202 179.5641 -61.7167 178.9541 60.4195 179.2425 59.9132 -58.6214 57.5787 -61.7505 179.7149 55.488 -65.5575 175.112 176.584 55.5384 -63.792 -59.8042 179.1502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 294.1968999999998 AuxInfo=1/0/N:23,22,10,11,8,9,14,15,16,17,20,19,12,13,6,18,7,21,5,1,4,3,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,16.3,18.3,21.1/rA:50OOOO1NCCCCCCCC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s6;s12;s13;s13;s14;s15;s2s16s17;s2;s5s19;s3s4s5;s3;s22;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s15;s16;s17;s19;s19;s20;s20;s5;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.082179 0.000000 11.497240 4.783491 0.000000 11.629235 4.730881 2.297588 0.000000 10.680708 3.004087 2.253539 2.343743 0.000000 2.361453 6.405939 9.646488 10.100516 8.904224 0.000000 1.447236 7.893846 11.149902 11.560892 10.431584 1.546116 0.000000 3.734738 6.485505 9.333768 10.129710 8.763116 1.539056 2.519470 0.000000 2.436652 8.857144 11.594989 12.159367 11.155739 2.559357 1.536643 2.965551 0.000000 4.214075 7.612909 9.843606 10.791522 9.597088 2.539026 2.944247 1.533631 2.530267 0.000000 3.786253 8.893812 11.313974 12.159788 11.020722 2.982720 2.524343 2.534565 1.532628 1.534975 0.000000 2.844437 5.662357 9.522476 9.777589 8.438309 1.542584 2.529563 2.549727 3.910875 3.912510 4.398421 0.000000 4.110283 4.161081 8.149157 8.352978 6.960901 2.522951 3.865546 3.123069 5.073594 4.519132 5.383109 1.501898 0.000000 4.446957 3.709481 7.545214 7.461313 6.379120 3.248962 4.537991 4.054731 5.624014 5.227726 6.107786 2.516671 1.401119 0.000000 5.329504 3.608832 7.684421 8.097849 6.388582 3.465363 4.840340 3.492893 5.981990 4.940209 5.983731 2.526048 1.407899 2.425149 0.000000 5.829260 2.471644 6.354331 6.131894 5.057301 4.509266 5.882618 5.058001 6.884725 6.179983 7.236271 3.809846 2.437646 1.399160 2.813473 0.000000 6.527304 2.322170 6.527632 6.907730 5.076879 4.661182 6.113193 4.606539 7.175705 5.928960 7.123089 3.807107 2.432809 2.806868 1.390518 2.454080 0.000000 6.716983 1.381805 5.772160 5.810002 4.265775 5.068060 6.535216 5.266650 7.551447 6.469024 7.666411 4.287183 2.785294 2.402142 2.407205 1.398422 1.409039 0.000000 8.704587 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8.807537 7.902754 9.803685 9.003520 10.153108 6.626809 5.196667 4.214490 5.112428 2.866767 4.085172 2.771706 1.109282 2.179905 4.480827 6.859426 7.182961 7.023732 9.347921 8.456826 7.115642 10.769590 9.515392 9.493200 8.677609 10.957793 10.668885 6.782111 7.269537 9.641855 4.732123 6.111222 2.373476 4.515865 0.000000 8.632354 2.125622 4.510524 3.966731 2.737960 7.110813 8.548223 7.327510 9.310203 8.206518 9.483101 6.630607 5.201082 4.215375 5.117610 2.862189 4.088269 2.769003 1.108301 2.186112 3.567402 5.672845 5.732214 6.559150 9.189371 8.010541 6.437896 10.346128 8.930278 8.594178 7.744795 10.167964 10.094498 6.975691 7.353888 9.596564 4.736714 6.120273 2.366587 4.522484 1.811979 0.000000 10.972917 3.370830 3.908129 2.432965 2.081448 9.500738 10.941906 9.689774 11.791192 10.641698 11.947664 8.834234 7.346079 6.449508 7.020079 5.038313 5.760406 4.601247 2.171621 1.103871 2.532179 4.921203 5.448207 9.025921 11.505755 10.264089 8.757465 12.818639 11.446184 10.956988 10.229426 12.657586 12.498894 9.130437 9.438355 11.935053 7.005617 7.923852 4.537260 5.828534 2.517767 2.537410 0.000000 10.703585 2.624231 4.261524 3.613330 2.120306 9.146741 10.598385 9.276777 11.594230 10.401786 11.698091 8.278291 6.769251 6.144022 6.182178 4.787085 4.839262 3.964432 2.159306 1.107287 3.180056 5.547649 6.363684 8.873482 11.003577 9.675135 8.342949 12.608297 11.414642 10.673511 10.172502 12.507970 12.103591 8.627866 8.700593 11.675933 6.894464 6.954466 4.631813 4.683764 2.493412 3.091062 1.792012 0.000000 10.503552 2.605443 2.374405 3.237867 1.020872 8.538843 10.076350 8.268724 10.835633 9.178459 10.627863 8.004255 6.523533 6.121001 5.754514 4.875218 4.404758 3.832253 2.776950 2.150852 2.071755 3.859794 4.597573 8.278525 10.491920 8.688102 7.206177 11.918536 10.667075 9.226943 8.924852 11.322483 11.041386 8.634260 8.394240 11.493320 6.983905 6.401238 4.965179 4.066605 3.809019 3.064263 3.003421 2.573150 0.000000 14.188714 6.692492 2.118698 2.450216 3.886339 12.251892 13.770484 11.893398 14.269129 12.465974 13.968900 11.979347 10.539020 9.914731 9.934479 8.623173 8.650148 7.911038 6.133947 4.986203 2.567140 1.104333 2.187399 11.786502 14.331547 12.455802 10.815628 15.373304 13.905284 12.396559 11.983430 14.450523 14.527423 12.584342 12.490786 15.158804 10.569581 10.600131 8.341363 8.351838 6.992327 5.987910 4.784614 5.533528 4.320623 0.000000 14.061570 6.847243 2.050137 3.773184 4.298687 11.944488 13.463690 11.367849 13.885703 11.861905 13.399556 11.767498 10.390804 9.977850 9.649800 8.802118 8.428513 7.947221 6.653031 5.673623 3.281315 1.102195 2.196720 11.578390 13.951435 11.849309 10.271031 14.995628 13.605540 11.641289 11.456157 13.842942 13.885783 12.502166 12.177967 15.025363 10.722754 10.169511 8.722747 8.004405 7.654429 6.496290 5.797848 6.180963 4.309203 1.808723 0.000000 12.637336 6.532602 2.725734 4.034949 4.508515 10.596216 12.048684 10.040713 12.266909 10.299186 11.800953 10.692582 9.435179 8.905310 8.969305 7.870265 7.946794 7.337499 6.233399 5.755020 3.617700 2.184171 1.103925 10.076229 12.673169 10.695314 9.000457 13.364503 11.852455 10.124136 9.722854 12.116525 12.426886 11.408987 11.253685 13.559934 9.483811 9.587660 7.704170 7.812297 7.249623 5.670164 5.836108 6.607797 4.539676 3.105401 2.552377 0.000000 12.845660 6.425765 2.799285 2.873020 4.161273 11.005465 12.454788 10.691435 12.763182 11.048293 12.503391 10.988042 9.660545 8.901340 9.331345 7.736133 8.235669 7.358098 5.736570 5.127630 3.023479 2.179009 1.103025 10.381591 13.152244 11.419680 9.675748 13.850824 12.261297 11.038665 10.400112 12.865197 13.197372 11.563649 11.650794 13.774675 9.379835 10.095859 7.339233 8.215128 6.606816 5.149094 4.879880 6.046889 4.591148 2.508031 3.107721 1.797115 0.000000 14.244100 7.814613 3.444598 4.152169 5.401617 12.277224 13.728563 11.787872 13.953498 12.046929 13.535032 12.328362 11.027028 10.398032 10.575750 9.273248 9.477850 8.765241 7.299280 6.564644 4.189043 2.172799 1.106264 11.711541 14.381673 12.458583 10.751269 15.046247 13.489854 11.892284 11.432042 13.831212 14.187607 12.990688 12.917711 15.167688 10.934874 11.232043 8.978574 9.317700 8.229909 6.790249 6.395288 7.364785 5.660988 2.551826 2.538003 1.790987 1.789613 0.000000 0.4675222 0.0699829 0.0645444 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= 264 264 265 265 265 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 18528 NPrTT= 93229 LenC2= 13763 LenP2D= 41847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.16D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 261 261 261 261 261 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1055.89720350385 -1055.94194633286 -0.044742829003 -1056.27383568796 -0.331889355109 -1056.15613017469 0.117705513274 -1056.38524741693 -0.229117242238 -1056.39835771814 -0.013110301213 -1056.39912736390 -0.000769645760 -1056.39930690358 -0.000179539684 -1056.39931552185 -0.000008618264 -1056.39906794187 0.000247579974 -1056.39906830469 -0.000000362820 -1056.39906822713 0.000000077561 -1056.39906920846 -0.000000981323 -1056.39906927957 -0.000000071112 -1056.39906928288 -0.000000003309 -1056.39906928304 -0.000000000161 -1056.39906928306 -0.000000000020 -1056.39906928305 0.000000000005 -1056.39906928 18 1.052017292728e+03 -6.191584569732e+03 2.220063480357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24804883e+00 6.26747658e-01 2.32130547e-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 49 50 8 8 8 8 7 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 1 1 1 1 1 0.012410727 -0.012420461 -0.016145716 0.009970813 0.000816316 0.004516222 -0.008258306 0.001716447 0.015736896 0.027388318 -0.013522034 -0.057507951 -0.006024449 -0.004725153 -0.016751157 -0.008626294 -0.000970769 0.005207693 0.005312308 0.006180560 -0.006144877 0.009150754 0.002518971 0.000543242 -0.001163542 0.000875409 0.002320557 0.002399182 0.004745852 0.005598785 -0.004930128 0.009174176 0.002312557 -0.006595348 -0.009252676 -0.010469729 -0.010147594 -0.004314402 0.001617898 -0.002285977 0.001399433 -0.004765170 -0.002641762 -0.000274463 0.004479362 0.002328779 0.001054206 -0.004245663 -0.001190600 0.000389068 -0.001198520 0.000419611 -0.001223538 0.013575595 0.003909623 -0.005592142 0.007507065 0.014354211 -0.005905219 -0.001619867 -0.025289588 -0.005143154 0.058837830 0.001458942 0.003298707 0.008888450 -0.002279641 0.001992156 -0.011532993 -0.005103343 -0.001950893 0.003317789 0.001637521 0.003629333 0.007910145 -0.002958662 -0.001601135 0.000999235 -0.000476899 -0.000023332 -0.000207921 -0.004084052 -0.001504896 -0.000249500 0.002769407 -0.001949482 0.000642147 -0.000285175 0.000646046 0.001171674 0.000219461 -0.000412874 -0.001969770 -0.000667109 0.000843274 0.000014278 0.000098505 -0.001722950 0.001474085 0.001722113 0.004797842 0.002731669 0.000034259 0.002619302 0.003155476 -0.015021057 0.000678341 -0.005564549 -0.002556121 -0.000128512 -0.003003941 -0.003404967 -0.000770281 0.003103935 0.004504537 0.000308965 -0.005216517 0.003626104 -0.000637527 0.003245977 0.001941623 -0.001478431 -0.004184829 0.004088711 0.001880494 -0.003825106 -0.004141066 0.006202160 0.006793419 -0.002806512 0.004437104 -0.008285194 0.003978363 0.002586565 0.000847119 0.001058854 0.002699278 -0.001256482 0.004551568 0.003750332 -0.005837047 -0.003632769 0.001885976 0.004074707 0.001736464 -0.001177740 0.000062587 0.003500202 0.005575752 -0.000703898 0.058837830 0.009106429 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1056.41612429311 -1056.41620319690 -0.000078903793 -1056.41622198644 -0.000018789532 -1056.41621176352 0.000010222913 -1056.41622376569 -0.000012002165 -1056.41622402933 -0.000000263638 -1056.41622411608 -0.000000086758 -1056.41622412955 -0.000000013471 -1056.41622413007 -0.000000000515 -1056.41622413014 -0.000000000070 -1056.41622413019 -0.000000000050 -1056.41622413 11 1.051160859669e+03 -6.114976612206e+03 2.182248723549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769131. IVT= 264026 IEndB= 264026 NGot= 939524096 MDV= 120329386 LenX= 120329386 LenY= 120248289 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= 40470 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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0.81411 0.71752 0.72681 0.86378 0.88502 0.93359 0.08816 0.15796 0.27084 1.17439 0.81396 0.75326 0.40631 0.90536 0.76841 0.90802 -0.15184 0.20401 -0.28556 1.17439 0.81397 0.74852 0.57757 0.91598 0.76018 0.93442 0.08806 0.24847 0.14874 1.17440 0.81404 0.75234 0.54890 0.91860 0.76004 0.93026 0.08874 0.25753 0.15690 1.17431 0.81411 0.74502 0.53667 0.92248 0.80004 0.91589 0.03639 0.28792 0.12529 1.17434 0.81409 0.74745 0.55185 0.92440 0.78597 0.91893 0.08519 0.25478 0.13434 1.17446 0.81403 0.77478 0.30976 0.75218 0.81628 0.96245 -0.04034 0.19960 -0.11367 1.17441 0.81415 0.74695 0.61650 0.84431 0.97090 0.77098 0.04637 0.19705 0.07993 1.17427 0.81422 0.72893 0.65153 0.89990 0.83427 0.91897 0.08904 0.11313 0.18300 1.17453 0.81441 0.80143 0.13290 0.83637 0.80924 0.82036 0.11540 0.08554 0.11043 1.17445 0.81422 0.75063 0.59994 0.81657 0.80759 0.94788 0.11865 0.07159 0.15284 1.17424 0.81440 0.72835 0.67082 0.91633 0.89268 0.90730 0.20381 0.16613 0.18924 0.51422 0.25531 0.51616 0.30384 0.51271 0.30332 0.51438 0.25698 0.51418 0.30287 0.51064 0.27495 0.51470 0.28465 0.51308 0.29109 0.51470 0.28149 0.51318 0.29389 0.50849 0.23347 0.51361 0.29160 0.48996 0.17627 0.51546 0.24447 0.51653 0.25080 0.51692 0.24045 0.51255 0.24385 0.51263 0.27691 0.51210 0.26724 0.50466 0.24597 0.51118 0.25426 0.48562 0.17464 0.51034 0.25474 0.51656 0.26539 0.50888 0.26740 0.50817 0.24275 0.50740 0.27996 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 49 50 O O O O N 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 H H H H H -0.464914 -0.292151 -0.303512 -0.303424 -0.361786 -0.028724 -0.083783 -0.443324 -0.449289 -0.404067 -0.390997 -0.632026 0.503671 -0.410291 -0.401758 -0.358140 -0.391349 0.350469 -0.261552 -0.407248 0.299393 -0.254362 -0.663315 0.230474 0.180006 0.183969 0.228646 0.182949 0.214404 0.200658 0.195823 0.203814 0.192931 0.258039 0.194792 0.333771 0.240068 0.232671 0.242637 0.243593 0.210466 0.220663 0.249376 0.234566 0.339745 0.234921 0.218048 0.223727 0.249080 0.212642 0.00000 -1.39085971e+00 5.38281935e-01 2.95891395e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5352 1.3682 0.7521 3.8646 -129.1613 -134.6495 -136.0558 0.5279 4.1361 1.8397 4.1276 -1.3606 -2.7670 0.5279 4.1361 1.8397 -289.5753 -17.2055 -7.0879 61.2778 44.7756 55.0272 -15.7009 -26.3023 -11.0145 16.0865 -16980.4345 -2488.0236 -769.0949 81.3505 756.9482 -362.3486 -50.1113 83.2700 -71.2723 -3021.7032 -3206.3574 -548.7296 42.8152 20.3583 -171.8718 0 -1056.4162241 3.901E-9 1.167E-5 3.0687627,-1.0115956,-2.0571671,0.392481,3.0751183,1.3677959 C01 [X(C18H27N1O4)] -1.3908597 0.5382819 0.2958914 @ 0.000012421 0.000004570 0.000005222 -0.000009755 -0.000014612 -0.000020497 -0.000014187 0.000018690 0.000011900 -0.000021935 0.000002738 0.000016338 -0.000069951 0.000013500 0.000007563 -0.000005392 -0.000004839 -0.000009890 -0.000002289 -0.000019431 -0.000015197 -0.000005463 0.000003824 0.000004336 0.000001351 0.000008451 0.000008994 -0.000007059 -0.000005607 0.000006327 0.000003525 -0.000003975 -0.000000575 -0.000014952 0.000003162 0.000002328 0.000010941 -0.000003122 -0.000005954 0.000000645 0.000001093 -0.000007805 0.000000144 -0.000018707 -0.000001917 -0.000006486 -0.000001033 -0.000002181 -0.000003801 -0.000000542 -0.000001021 0.000018486 0.000010476 0.000000442 -0.000002906 0.000010576 0.000024264 0.000027049 0.000007029 -0.000033505 0.000057717 0.000003064 -0.000032101 -0.000003917 0.000011267 -0.000006396 0.000002648 0.000005371 0.000022717 -0.000005708 -0.000001637 0.000001018 0.000004094 -0.000002768 0.000002943 -0.000002164 -0.000008115 0.000000652 0.000001101 -0.000005666 0.000000529 -0.000001141 -0.000006893 0.000000627 -0.000000060 0.000000200 0.000001631 0.000002853 -0.000004945 0.000008458 -0.000002765 -0.000000375 0.000005396 -0.000001461 -0.000002243 0.000007756 -0.000001498 -0.000006037 0.000002802 0.000003341 -0.000008839 -0.000005590 0.000005425 0.000003016 -0.000004906 -0.000000073 0.000000676 -0.000001714 0.000001969 0.000006627 -0.000002904 -0.000000135 -0.000001349 -0.000003643 0.000006139 0.000006485 -0.000004775 0.000003787 -0.000001623 -0.000004196 0.000009164 0.000009520 -0.000011214 0.000000267 0.000005730 -0.000005689 -0.000006717 -0.000018186 -0.000001970 0.000009941 0.000001802 -0.000005436 0.000016347 -0.000003082 0.000016906 0.000002281 0.000004677 0.000002616 0.000002241 -0.000006171 0.000009357 -0.000003846 0.000005339 0.000002256 -0.000008780 -0.000000263 0.000008976 -0.000001436 0.000002177 0.000006719 294.1968999999998 AuxInfo=1/0/N:23,22,10,11,8,9,14,15,16,17,20,19,12,13,6,18,7,21,5,1,4,3,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,16.3,18.3,21.1/rA:50OOOO1NCCCCCCCC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s6;s12;s13;s13;s14;s15;s2s16s17;s2;s5s19;s3s4s5;s3;s22;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s15;s16;s17;s19;s19;s20;s20;s5;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000179970 EM64L-G09RevD.01 6-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H27NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:23,22,10,11,8,9,14,15,16,17,20,19,12,13,6,18,7,21,5,1,4,3,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,16.3,18.3,21.1/rA:50OOOO1NCCCCCCCC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s6;s12;s13;s13;s14;s15;s2s16s17;s2;s5s19;s3s4s5;s3;s22;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s15;s16;s17;s19;s19;s20;s20;s5;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3818.inp" -scrdir="/scratch/" chk=000179970-Freq.chk nprocshared=4 mem=7GB #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 000179970 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 16 16 16 16 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 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| 0.000230 0.000064 0.067473 0.024446 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.548569e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1825.1508467863 284 660 284 87 87 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 50 50 50 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 0 0 294.1968999999998 AuxInfo=1/0/N:23,22,10,11,8,9,14,15,16,17,20,19,12,13,6,18,7,21,5,1,4,3,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,16.3,18.3,21.1/rA:50OOOO1NCCCCCCCC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s6;s12;s13;s13;s14;s15;s2s16s17;s2;s5s19;s3s4s5;s3;s22;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s15;s16;s17;s19;s19;s20;s20;s5;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.277074 0.000000 12.332383 4.853720 0.000000 12.538286 4.968513 2.364717 0.000000 10.845911 2.854586 2.270657 2.351690 0.000000 2.425426 6.565236 10.310841 10.830471 9.012356 0.000000 1.480036 8.045753 11.844118 12.322564 10.535190 1.542663 0.000000 3.807043 6.652972 9.902719 10.749470 8.873696 1.550623 2.533241 0.000000 2.490533 9.015514 12.395237 12.961920 11.298924 2.560423 1.543265 2.965214 0.000000 4.312336 7.800016 10.554249 11.477305 9.768590 2.574612 2.976474 1.546567 2.541878 0.000000 3.861415 9.082298 12.063830 12.899994 11.192719 3.010485 2.554027 2.549882 1.547201 1.546446 0.000000 2.893544 5.781873 10.008801 10.411113 8.463251 1.558258 2.553575 2.581737 3.937620 3.963334 4.448641 0.000000 4.201510 4.261183 8.577737 8.936141 6.960932 2.577362 3.916516 3.180383 5.129206 4.597454 5.461647 1.520826 0.000000 4.573137 3.765200 8.085729 8.124815 6.367970 3.301769 4.596736 4.088666 5.677583 5.281051 6.174681 2.552648 1.417134 0.000000 5.438511 3.693244 7.892774 8.503741 6.340707 3.562470 4.929595 3.618230 6.084935 5.084073 6.119571 2.570549 1.420678 2.427345 0.000000 5.973632 2.500173 6.849123 6.756106 5.026216 4.586253 5.960290 5.117517 6.959394 6.257698 7.325708 3.863184 2.473614 1.413291 2.821457 0.000000 6.661222 2.390924 6.621700 7.215493 4.994779 4.774445 6.218361 4.741913 7.294616 6.087188 7.274951 3.869383 2.469418 2.815160 1.408705 2.452047 0.000000 6.887357 1.410382 6.008197 6.217542 4.174452 5.193629 6.655512 5.389454 7.676752 6.612346 7.813816 4.374457 2.853698 2.441534 2.441779 1.416286 1.414962 0.000000 8.870709 1.473739 4.605519 4.058218 2.477524 7.363166 8.804770 7.601986 9.710072 8.637143 9.896272 6.664142 5.174749 4.315217 4.911678 2.902840 3.741778 2.471127 0.000000 10.369503 2.396259 3.669412 2.908900 1.463597 8.774696 10.245907 8.883088 11.133467 9.895494 11.222105 8.064924 6.552594 5.803591 6.088259 4.399571 4.775366 3.727743 1.529663 0.000000 11.895239 4.169580 1.409217 1.260938 1.375535 10.046695 11.567816 9.849967 12.218596 10.606570 12.062686 9.625375 8.146635 7.487275 7.582648 6.151994 6.272621 5.427775 3.585116 2.486200 0.000000 13.528487 6.284226 1.489208 2.779945 3.638987 11.509070 13.025677 11.055626 13.468265 11.571913 13.089993 11.316991 9.915820 9.373699 9.286057 8.150699 8.052662 7.408238 5.897060 4.924953 2.449765 0.000000 13.254639 6.711041 2.491342 3.349124 4.355367 11.284291 12.753962 10.829717 13.044676 11.168799 12.663093 11.279748 9.956672 9.333389 9.495674 8.193946 8.383877 7.662149 6.227036 5.538664 3.213822 1.531733 0.000000 2.606765 6.340435 9.932723 10.308365 8.656834 1.111002 2.144506 2.178035 2.787949 2.823708 3.379113 2.177028 2.748181 2.973596 3.897053 4.196329 4.896707 5.018685 6.945610 8.394220 9.611885 11.068938 10.738495 0.000000 2.129721 8.453058 12.344764 12.926259 11.017518 2.175801 1.116180 2.809214 2.176905 3.382179 2.822341 2.772221 4.241911 5.168162 5.049673 6.523139 6.423570 7.057826 9.342002 10.742437 12.108416 13.573061 13.391760 3.070400 0.000000 4.162458 7.075198 10.409994 11.365830 9.365861 2.181250 2.816963 1.111630 3.382797 2.180091 2.828530 2.795047 3.537742 4.696063 3.714595 5.723104 4.936536 5.819588 8.162181 9.388421 10.402507 11.608863 11.490443 3.092617 2.634074 0.000000 4.598091 5.731395 8.813081 9.727671 7.836594 2.180481 3.489532 1.106130 3.969110 2.192898 3.512502 2.806224 2.830155 3.660987 2.998974 4.449981 3.913819 4.552753 6.712804 7.927887 8.796648 9.971331 9.782949 2.507256 3.814128 1.778073 0.000000 2.764957 10.040903 13.501412 14.039193 12.376029 3.517068 2.185015 3.974623 1.110129 3.509254 2.194542 4.734685 6.044549 6.606360 7.019676 7.931889 8.278391 8.681899 10.729016 12.170465 13.308920 14.576590 14.143534 3.792834 2.498136 4.213597 5.021395 0.000000 2.678917 8.888382 12.116960 12.562957 11.052587 2.823458 2.163539 3.367077 1.108696 2.818425 2.187567 4.250255 5.250308 5.526815 6.319951 6.743129 7.409765 7.594584 9.431953 10.870902 11.898288 13.127718 12.607726 2.593545 3.082900 4.056164 4.190826 1.785631 0.000000 5.371276 8.106342 10.479792 11.613178 9.891559 3.529188 3.980137 2.188608 3.506184 1.107104 2.191064 4.764807 5.254175 6.011743 5.480652 6.852833 6.384113 7.016847 9.017068 10.169974 10.677570 11.447967 11.053482 3.834435 4.204280 2.497303 2.532902 4.357047 3.833595 0.000000 4.491546 7.622477 10.159995 10.977493 9.434806 2.856839 3.390049 2.181677 2.819830 1.109431 2.179825 4.296747 4.734710 5.126345 5.344862 6.009885 6.196249 6.494161 8.298734 9.566867 10.182641 11.103506 10.582770 2.655039 4.067996 3.094431 2.507325 3.832790 2.642827 1.780368 0.000000 4.668369 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4.591285 1.109099 2.165130 3.443523 2.674130 4.625462 4.073196 4.871029 7.275725 8.592844 10.149681 11.806923 11.863445 3.085818 2.622633 2.517380 3.075411 4.949507 4.815114 4.861561 4.784761 5.693691 4.508735 1.781737 0.000000 0.990597 9.263030 13.309864 13.506873 11.833637 3.294695 2.028163 4.539239 2.625307 4.845858 4.091646 3.811791 5.170192 5.550356 6.376495 6.948223 7.626141 7.872896 9.843039 11.346522 12.875950 14.493472 14.190400 3.500947 2.426719 4.800578 5.425084 2.479539 2.879079 5.877931 5.062157 4.770209 4.360715 3.270980 4.170373 0.000000 4.015817 4.661495 8.834812 8.699474 7.133093 3.261304 4.321974 4.343824 5.336929 5.362490 6.067300 2.748011 2.173811 1.097160 3.424227 2.169401 3.912255 3.431845 4.965624 6.491554 8.174689 10.056324 9.898743 2.703455 5.042439 5.055056 4.128651 6.194954 5.046902 6.229074 5.098414 6.904432 6.650694 2.612466 3.788039 4.950929 0.000000 5.622452 4.556519 8.514909 9.321908 7.087761 3.718969 4.934231 3.518978 6.085686 5.009069 5.965614 2.779013 2.178668 3.424597 1.096945 3.918352 2.166256 3.431406 5.871560 6.940513 8.328096 9.907277 10.167647 4.316795 4.824166 3.287022 3.026056 6.959548 6.499512 5.279727 5.482384 6.990468 5.914424 3.671413 2.440073 6.490334 4.335222 0.000000 6.488497 2.789338 6.747963 6.313528 4.896780 5.331605 6.630895 5.955927 7.545447 6.965064 8.004987 4.724325 3.455091 2.171981 3.915543 1.094262 3.451492 2.193220 2.595528 4.117263 5.897426 7.962088 7.926014 4.765288 7.297260 6.656528 5.314670 8.499040 7.189691 7.599334 6.575993 8.781485 8.607666 4.841747 5.575939 7.432168 2.484510 5.012452 0.000000 7.610074 2.572209 6.292848 7.119539 4.796125 5.641802 7.066759 5.400785 8.115115 6.715116 7.949592 4.757658 3.466145 3.909649 2.188711 3.436015 1.094626 2.166992 4.042765 4.761784 6.077944 7.745681 8.238004 5.851925 7.169348 5.453077 4.524579 9.095402 8.296784 6.859214 6.895854 8.871109 8.073522 5.502053 4.778409 8.557965 5.006680 2.513639 4.348250 0.000000 8.695884 2.126772 5.612225 4.754436 3.434560 7.452450 8.807536 7.902754 9.803684 9.003520 10.153108 6.626809 5.196666 4.214489 5.112428 2.866767 4.085172 2.771706 1.109282 2.179905 4.480827 6.859426 7.182961 7.023731 9.347921 8.456826 7.115642 10.769590 9.515392 9.493200 8.677608 10.957793 10.668884 6.782110 7.269537 9.641855 4.732123 6.111221 2.373475 4.515865 0.000000 8.632354 2.125622 4.510524 3.966730 2.737960 7.110814 8.548223 7.327511 9.310203 8.206518 9.483101 6.630608 5.201082 4.215376 5.117610 2.862189 4.088269 2.769003 1.108301 2.186111 3.567401 5.672845 5.732213 6.559150 9.189372 8.010540 6.437896 10.346128 8.930279 8.594179 7.744795 10.167964 10.094498 6.975691 7.353888 9.596565 4.736715 6.120273 2.366588 4.522483 1.811979 0.000000 10.972916 3.370830 3.908129 2.432965 2.081449 9.500738 10.941906 9.689775 11.791192 10.641698 11.947664 8.834234 7.346079 6.449508 7.020079 5.038313 5.760406 4.601247 2.171621 1.103871 2.532179 4.921203 5.448207 9.025920 11.505755 10.264089 8.757465 12.818639 11.446185 10.956989 10.229425 12.657585 12.498893 9.130436 9.438355 11.935053 7.005617 7.923852 4.537259 5.828535 2.517768 2.537410 0.000000 10.703584 2.624231 4.261525 3.613330 2.120306 9.146741 10.598384 9.276777 11.594230 10.401786 11.698091 8.278291 6.769251 6.144022 6.182177 4.787085 4.839262 3.964432 2.159306 1.107288 3.180056 5.547650 6.363685 8.873482 11.003577 9.675134 8.342949 12.608297 11.414642 10.673512 10.172502 12.507969 12.103590 8.627865 8.700593 11.675933 6.894464 6.954466 4.631813 4.683764 2.493412 3.091061 1.792013 0.000000 10.503552 2.605443 2.374406 3.237867 1.020872 8.538843 10.076350 8.268725 10.835632 9.178458 10.627863 8.004255 6.523532 6.121001 5.754514 4.875217 4.404758 3.832252 2.776950 2.150852 2.071755 3.859794 4.597574 8.278525 10.491920 8.688102 7.206177 11.918536 10.667075 9.226943 8.924852 11.322483 11.041386 8.634259 8.394241 11.493320 6.983904 6.401238 4.965179 4.066605 3.809019 3.064263 3.003421 2.573150 0.000000 14.188714 6.692492 2.118698 2.450216 3.886339 12.251892 13.770484 11.893398 14.269128 12.465974 13.968900 11.979347 10.539019 9.914731 9.934479 8.623173 8.650148 7.911037 6.133947 4.986203 2.567140 1.104333 2.187399 11.786502 14.331547 12.455802 10.815628 15.373303 13.905285 12.396559 11.983429 14.450522 14.527422 12.584342 12.490786 15.158804 10.569581 10.600131 8.341363 8.351838 6.992327 5.987909 4.784613 5.533528 4.320623 0.000000 14.061570 6.847243 2.050137 3.773184 4.298687 11.944489 13.463690 11.367850 13.885703 11.861905 13.399556 11.767499 10.390804 9.977850 9.649800 8.802118 8.428513 7.947221 6.653032 5.673623 3.281315 1.102195 2.196721 11.578390 13.951435 11.849308 10.271031 14.995628 13.605540 11.641290 11.456156 13.842942 13.885783 12.502166 12.177968 15.025364 10.722754 10.169511 8.722748 8.004405 7.654430 6.496290 5.797848 6.180964 4.309203 1.808723 0.000000 12.637336 6.532603 2.725734 4.034949 4.508516 10.596216 12.048684 10.040713 12.266909 10.299186 11.800953 10.692582 9.435179 8.905310 8.969306 7.870264 7.946794 7.337499 6.233400 5.755021 3.617701 2.184171 1.103925 10.076229 12.673169 10.695314 9.000457 13.364503 11.852455 10.124137 9.722854 12.116524 12.426886 11.408986 11.253686 13.559934 9.483811 9.587660 7.704171 7.812297 7.249623 5.670163 5.836108 6.607798 4.539677 3.105402 2.552378 0.000000 12.845660 6.425766 2.799285 2.873021 4.161273 11.005465 12.454788 10.691435 12.763182 11.048293 12.503391 10.988043 9.660545 8.901340 9.331345 7.736133 8.235669 7.358098 5.736571 5.127630 3.023480 2.179009 1.103026 10.381591 13.152245 11.419680 9.675749 13.850824 12.261298 11.038666 10.400112 12.865197 13.197372 11.563648 11.650794 13.774676 9.379836 10.095859 7.339234 8.215128 6.606816 5.149094 4.879880 6.046890 4.591148 2.508032 3.107722 1.797115 0.000000 14.244100 7.814613 3.444597 4.152169 5.401618 12.277223 13.728563 11.787872 13.953497 12.046928 13.535032 12.328362 11.027027 10.398032 10.575750 9.273247 9.477850 8.765240 7.299281 6.564644 4.189044 2.172799 1.106264 11.711540 14.381673 12.458582 10.751269 15.046247 13.489854 11.892284 11.432041 13.831211 14.187606 12.990687 12.917711 15.167688 10.934874 11.232043 8.978574 9.317700 8.229909 6.790249 6.395288 7.364786 5.660989 2.551827 2.538003 1.790987 1.789613 0.000000 C18H27NO4 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 0 0 294.1968999999998 AuxInfo=1/0/N:23,22,10,11,8,9,14,15,16,17,20,19,12,13,6,18,7,21,5,1,4,3,2/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,16.3,18.3,21.1/rA:50OOOO1NCCCCCCCC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s6;s6;s7;s8;s9s10;s6;s12;s13;s13;s14;s15;s2s16s17;s2;s5s19;s3s4s5;s3;s22;s6;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s14;s15;s16;s17;s19;s19;s20;s20;s5;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4675222 0.0699829 0.0645444 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= 18528 NPrTT= 93229 LenC2= 13763 LenP2D= 41847. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 7.16D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 261 261 262 262 262 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1055.93013019704 -1055.92360406987 0.006526127171 -1056.25744303609 -0.333838966219 -1055.96744291077 0.290000125318 -1056.36593523612 -0.398492325343 -1056.41406138513 -0.048126149010 -1056.41580214125 -0.001740756129 -1056.41600978158 -0.000207640324 -1056.41604176706 -0.000031985483 -1056.41604767698 -0.000005909915 -1056.41621836345 -0.000170686468 -1056.41621879591 -0.000000432460 -1056.41621883354 -0.000000037629 -1056.41621914094 -0.000000307401 -1056.41621916528 -0.000000024349 -1056.41621916714 -0.000000001857 -1056.41621916732 -0.000000000182 -1056.41621916735 -0.000000000028 -1056.41621917 18 1.051160950683e+03 -6.114976793822e+03 2.182248777185e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769607. IVT= 264502 IEndB= 264502 NGot= 939524096 MDV= 120328910 LenX= 120328910 LenY= 120247813 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= 40470 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830519833. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 3.56D+02 1.14D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.18D+02 2.22D+00. 150 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 3.28D-01 3.88D-02. 150 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 1.02D-04 7.40D-04. 78 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 1.02D-08 9.39D-06. 4 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 5.50D-13 5.85D-08. 1 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 3.16D-16 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 683 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.852 -0.499 183.001 -2.686 9.333 183.382 421.732 2.110 267.838 -17.687 26.270 369.329 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4509.100S Fri Oct 6 21:38:16 2017 -18.79234 -18.78837 -18.75446 -18.73607 -14.02321 -10.03583 -9.96096 -9.96059 -9.94724 -9.94429 -9.94193 -9.90431 -9.90368 -9.90110 -9.90098 -9.90018 -9.89679 -9.89472 -9.89434 -9.89002 -9.88722 -9.88553 -9.88551 -0.99490 -0.96718 -0.92094 -0.91436 -0.84872 -0.77514 -0.75181 -0.71642 -0.69903 -0.68208 -0.67356 -0.66172 -0.65779 -0.60841 -0.59105 -0.56615 -0.55350 -0.54384 -0.53527 -0.52759 -0.51043 -0.49599 -0.48228 -0.47776 -0.45068 -0.44976 -0.43102 -0.41749 -0.41489 -0.41291 -0.40698 -0.39445 -0.39291 -0.38777 -0.38014 -0.37794 -0.37329 -0.36987 -0.36255 -0.35326 -0.34802 -0.34584 -0.34085 -0.33547 -0.33101 -0.32377 -0.31812 -0.31479 -0.30549 -0.30432 -0.29078 -0.28831 -0.28676 -0.28200 -0.27714 -0.27155 -0.26139 -0.25321 -0.23840 -0.22373 -0.22071 -0.21482 -0.21407 -0.18674 -0.03614 -0.02135 0.00251 0.04285 0.04368 0.06321 0.08110 0.08243 0.09286 0.09531 0.09730 0.10193 0.10434 0.10972 0.11007 0.11133 0.12076 0.12596 0.12837 0.13358 0.13462 0.14716 0.15316 0.15478 0.15703 0.15832 0.16101 0.16443 0.16724 0.17042 0.17470 0.17595 0.18389 0.18553 0.18650 0.18881 0.19454 0.19648 0.20172 0.20358 0.20613 0.20952 0.21300 0.21559 0.22322 0.22777 0.24871 0.25107 0.25546 0.26123 0.26426 0.26647 0.28030 0.28363 0.28671 0.29664 0.29690 0.30417 0.30629 0.30875 0.31227 0.31712 0.31947 0.32528 0.33469 0.33906 0.34286 0.34768 0.35463 0.35525 0.36329 0.36703 0.36990 0.38011 0.38956 0.39164 0.39546 0.40069 0.40715 0.41562 0.41850 0.42600 0.43407 0.43831 0.44252 0.44851 0.45641 0.46109 0.46447 0.47700 0.48064 0.48980 0.50372 0.51116 0.51933 0.53799 0.54173 0.55347 0.56416 0.57778 0.58360 0.59621 0.61309 0.62726 0.63073 0.64564 0.65435 0.67020 0.69028 0.72666 0.74044 0.74480 0.75514 0.76691 0.77180 0.78874 0.79853 0.81098 0.81248 0.83199 0.83627 0.84874 0.85325 0.87325 0.87826 0.88251 0.90574 0.91478 0.91974 0.92896 0.94264 0.94950 0.96887 0.97444 0.98365 0.99852 1.00146 1.01458 1.02978 1.04058 1.05021 1.05775 1.07148 1.08344 1.09385 1.10386 1.10696 1.11164 1.12107 1.12608 1.13473 1.13952 1.14922 1.16300 1.18810 1.19190 1.19500 1.21825 1.24063 1.24651 1.28809 1.29399 1.32256 1.34504 1.38176 1.40480 1.44868 1.45339 1.47389 1.51994 1.66315 1.71898 1.74803 1.80408 22.32311 22.36027 22.46759 22.49083 22.50580 22.54225 22.58091 22.58689 22.60035 22.61518 22.62100 22.63958 22.66565 22.68798 22.69915 22.71546 22.72453 22.79131 31.48132 41.52333 41.53627 41.54262 41.56592 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 49 50 O O O O N 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 H H H H H -0.464951 -0.292181 -0.303501 -0.303458 -0.361914 -0.028671 -0.083735 -0.443286 -0.449227 -0.404156 -0.390908 -0.632099 0.503689 -0.410235 -0.401760 -0.358335 -0.391366 0.350536 -0.261317 -0.407399 0.299501 -0.254293 -0.663282 0.230448 0.180000 0.183978 0.228643 0.182915 0.214392 0.200653 0.195835 0.203787 0.192906 0.258033 0.194801 0.333767 0.240072 0.232666 0.242695 0.243608 0.210426 0.220623 0.249399 0.234608 0.339764 0.234902 0.218022 0.223713 0.249062 0.212635 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 O O O O N C C C C C C C C C C C C C C C C C C -0.131184 -0.292181 -0.303501 -0.303458 -0.022151 0.201777 0.096265 -0.030664 -0.051920 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -4.6912 11.4287 19.6496 29.3099 34.7746 44.1002 63.3160 68.2460 89.9524 96.9915 127.9337 141.1593 159.5106 160.9748 183.3643 195.6586 224.7785 274.0553 283.9812 303.3036 311.5796 316.5804 321.7201 349.6231 371.9329 384.7587 410.5122 411.6690 428.8976 437.5119 453.6030 491.5796 503.3475 530.0596 551.9988 581.1269 624.1234 632.4783 639.4086 699.2970 716.1610 740.5494 778.8546 792.1593 805.5975 816.9921 819.6266 826.5615 837.6196 844.8800 866.0177 879.4981 897.6165 917.1406 924.2366 941.9371 960.2262 963.5087 968.9813 1000.4254 1005.6843 1033.5678 1040.6461 1046.2942 1054.9043 1060.2314 1087.2813 1095.0682 1096.3179 1103.5458 1120.1157 1130.5515 1139.6922 1155.2389 1156.2519 1179.1146 1190.9720 1200.2164 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