Gaussian 09 GINC-KIMIK2065 CBGUSER 000199361 EM64L-G09RevD.01 2-Nov-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 282.2307999999998 0 1 AuxInfo=1/0/N:22,23,20,21,19,9,16,17,6,7,14,15,12,13,4,5,11,18,10,3,8,2,1/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)/CRV:5.3,7.3,8.3,11.2,13.3,14.3,17.2,19.3/rA:54ONCCCCCCCC3C2C3C3C2CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s3;s6s7;s8;s8;s10;s10;s11;s14;s12;s13;s2s15;s16s17;s2;s2;s20;s21;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s1;s12;s13;s15;s15;s16;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26822.inp" -scrdir="/scratch/" chk=000199361.chk nprocshared=4 mem=3GB #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 000199361 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 16 14 12 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 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 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 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 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 R52 R53 R54 R55 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 8 35 18 20 21 4 5 8 24 6 25 26 7 27 28 9 29 30 9 31 32 10 11 33 34 12 13 14 16 36 17 37 15 18 38 39 19 40 19 41 42 43 44 22 45 46 23 47 48 49 50 51 52 53 54 1.4502 0.9797 1.4974 1.5019 1.5006 1.541 1.5396 1.5638 1.117 1.5345 1.1073 1.1067 1.5333 1.1073 1.1085 1.5347 1.1059 1.1071 1.5347 1.107 1.1061 1.5261 1.458 1.1054 1.1068 1.4027 1.4007 1.2066 1.3971 1.0889 1.3978 1.0933 1.4386 1.5462 1.1144 1.1168 1.399 1.0881 1.3982 1.0884 1.1103 1.1128 1.0878 1.5295 1.1131 1.1115 1.5294 1.1139 1.1113 1.0988 1.0959 1.0944 1.0986 1.0961 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A94 A95 A96 A97 A98 A99 A100 8 18 18 20 4 4 4 5 5 8 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 9 9 29 5 5 5 9 9 31 1 1 1 3 3 10 6 6 6 7 7 33 8 8 12 10 10 16 10 10 17 14 14 14 18 18 38 12 12 19 13 13 19 2 2 2 15 15 42 16 16 17 2 2 2 22 22 45 2 2 2 23 23 47 20 20 20 49 49 50 21 21 21 52 52 53 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 12 12 12 13 13 13 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 35 20 21 21 5 8 24 8 24 24 6 25 26 25 26 26 7 27 28 27 28 28 9 29 30 29 30 30 9 31 32 31 32 32 3 10 11 10 11 11 7 33 34 33 34 34 12 13 13 16 36 36 17 37 37 18 38 39 38 39 39 19 40 40 19 41 41 15 42 43 42 43 43 17 44 44 22 45 46 45 46 46 23 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 110.0006 111.0466 111.7736 111.4154 110.6181 111.0326 108.5403 110.0384 108.8796 107.6458 111.1672 109.7829 110.0911 109.6382 109.6805 106.3642 111.4373 109.9794 109.3712 109.8425 110.3672 105.6833 111.3045 109.7908 109.7739 110.008 109.7539 106.0747 111.4649 109.8093 109.6821 109.7688 109.9433 106.0266 109.3517 105.0945 108.5044 111.6828 111.5496 110.4054 110.9566 110.0359 109.8018 110.0517 109.7285 106.1528 119.5958 120.5074 119.8957 119.9149 120.1281 119.9555 119.9596 119.4803 120.5592 111.2452 110.5165 110.7335 110.1997 109.1196 104.8325 120.178 119.8465 119.9754 120.1678 119.7818 120.0504 107.8688 113.5832 110.0143 110.174 108.9431 106.189 119.883 120.0345 120.0825 109.908 108.3855 112.7873 108.9919 110.1777 106.4575 110.0719 108.0066 112.794 109.0053 110.2297 106.5886 110.8159 112.0057 111.0907 106.7765 108.0146 107.94 110.7904 112.0542 111.0544 106.8763 107.9696 107.8998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A101 A102 A103 A104 8 11 8 11 11 14 11 14 14 15 14 15 26 26 26 26 -1 -1 -2 -2 181.1659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9512 180.8389 179.7662 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 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 35 35 35 20 20 20 21 21 21 18 18 18 21 21 21 18 18 18 20 20 20 5 5 5 8 8 8 24 24 24 4 4 4 8 8 8 24 24 24 4 4 4 5 5 5 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 1 1 3 3 11 11 1 1 1 3 3 3 10 10 10 8 8 13 13 8 8 12 12 10 10 36 36 10 10 37 37 14 14 14 38 38 38 39 39 39 12 12 40 40 13 13 41 41 2 2 2 45 45 45 46 46 46 2 2 2 47 47 47 48 48 48 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 8 8 8 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 3 10 11 15 42 43 15 42 43 22 45 46 22 45 46 23 47 48 23 47 48 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 1 10 11 1 10 11 1 10 11 9 29 30 9 29 30 9 29 30 9 31 32 9 31 32 9 31 32 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 12 13 12 13 12 13 18 38 39 18 38 39 18 38 39 16 36 16 36 17 37 17 37 19 40 19 40 19 41 19 41 2 42 43 2 42 43 2 42 43 17 44 17 44 16 44 16 44 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 54 61.4682 -178.5112 -60.4069 -86.567 35.8522 154.7192 148.3345 -89.2463 29.6207 159.434 40.4145 -77.1954 -75.2666 165.7139 48.1041 -72.9238 168.1724 50.6413 162.1824 43.2786 -74.2525 55.6939 -65.791 177.4413 178.1667 56.6818 -60.0859 -63.7012 174.8138 58.0461 -55.379 -177.4364 66.9236 -178.4306 59.512 -56.128 63.8113 -58.2461 -173.8861 -65.7786 178.3303 54.2451 57.0295 -58.8616 177.0532 175.5489 59.6578 -64.4274 -56.1664 -178.2145 65.5491 65.403 -56.6451 -172.8815 -178.1527 59.7993 -56.4372 55.4728 -66.3926 177.4716 177.6092 55.7438 -60.392 -66.2541 171.8806 55.7447 55.6645 177.7022 -65.8081 177.5866 -60.3757 56.114 -66.0627 55.975 172.4647 -55.2862 -177.3147 66.2294 66.6026 -55.4259 -171.8818 -177.134 60.8376 -55.6183 172.6474 -7.7356 -68.8904 110.7267 55.8354 -124.5476 -81.1016 41.4442 157.4112 158.1978 -79.2564 36.7106 33.0658 155.6116 -88.4214 179.2632 -1.1747 -0.3562 179.2058 -179.3548 0.9891 0.2611 -179.395 0.1664 -179.9239 -179.3964 0.5133 0.0244 -179.9183 179.6766 -0.2661 -178.1354 57.3732 -58.7395 58.9274 -65.564 178.3233 -55.6701 179.8386 63.7258 0.1189 -179.9957 -179.7906 0.0947 -0.2146 179.9 179.7279 -0.1574 -50.6 68.5243 -170.682 68.0469 -172.8288 -52.0351 -175.4862 -56.3618 64.4318 -51.2997 67.9658 -171.2841 66.991 -173.7435 -52.9934 -176.3462 -57.0808 63.6694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 319 324 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 54 54 54 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= 100257 LenC2= 16597 LenP2D= 50301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.07D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 319 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00163 0.00236 0.00342 0.00377 0.00388 0.00405 0.00466 0.00472 0.00490 0.00501 0.00542 0.00589 0.01408 0.01776 0.01819 0.01879 0.02063 0.02094 0.02098 0.02107 0.02111 0.02114 0.02116 0.02117 0.02640 0.03342 0.03413 0.03524 0.03665 0.03797 0.03885 0.04099 0.04112 0.04250 0.04392 0.04545 0.04707 0.04776 0.04823 0.04872 0.05314 0.05402 0.05417 0.05423 0.05489 0.05513 0.05558 0.05576 0.05642 0.05769 0.06009 0.06468 0.07668 0.07837 0.08004 0.08059 0.08089 0.08129 0.08212 0.08283 0.08342 0.08879 0.09050 0.09297 0.09399 0.11579 0.12005 0.12057 0.12398 0.12672 0.12868 0.12884 0.14590 0.15465 0.15802 0.15885 0.15994 0.15999 0.16000 0.16000 0.16001 0.16002 0.16017 0.16047 0.16147 0.16329 0.17344 0.17701 0.18467 0.19292 0.19779 0.20908 0.21680 0.21996 0.22038 0.22192 0.22438 0.23594 0.23837 0.25881 0.27069 0.27562 0.27720 0.27792 0.28066 0.28678 0.28897 0.28995 0.29488 0.29605 0.30690 0.31432 0.31899 0.31942 0.32127 0.32243 0.32286 0.32323 0.32391 0.32456 0.32612 0.32793 0.32800 0.32852 0.32917 0.32925 0.32958 0.32993 0.33025 0.33063 0.33172 0.33198 0.33377 0.33832 0.33982 0.34192 0.34313 0.34421 0.34558 0.34748 0.34986 0.35016 0.35047 0.35530 0.37288 0.38735 0.39678 0.41658 0.41984 0.45435 0.45791 0.46033 0.48908 0.52012 1.03239 RFO step: Lambda=-3.37632367D-08. 1 2 3 0.00153125 0.00000121 0.00000000 0.00000047 0.00000013 0.00000013 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 R52 R53 R54 R55 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 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 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 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 2.81663 1.87118 2.80160 2.81374 2.81316 2.92914 2.92595 2.98889 2.10021 2.92523 2.09970 2.09185 2.92473 2.08880 2.09447 2.92239 2.09294 2.09771 2.92250 2.09834 2.09270 2.91271 2.79978 2.09292 2.09733 2.67745 2.67196 2.33443 2.66791 2.07232 2.67212 2.06495 2.78293 2.94210 2.09394 2.09106 2.67398 2.07127 2.67084 2.07145 2.10953 2.08609 2.07111 2.91152 2.09063 2.11602 2.91132 2.08842 2.11556 2.08606 2.08832 2.09034 2.08598 2.08868 2.09042 1.87410 1.96433 1.97499 1.97218 1.92597 1.95360 1.88344 1.95383 1.89209 1.85105 1.94515 1.90475 1.92242 1.89001 1.92287 1.87699 1.94322 1.92335 1.89555 1.91529 1.92067 1.86402 1.94144 1.91732 1.90573 1.92764 1.90658 1.86335 1.95285 1.90540 1.91436 1.90224 1.92432 1.86231 1.90915 1.85653 1.91090 1.93390 1.92607 1.92592 1.93388 1.92523 1.90494 1.92595 1.90640 1.86600 2.08765 2.11307 2.08218 2.10295 2.08963 2.09046 2.09791 2.07298 2.11224 1.96505 1.91535 1.92974 1.91159 1.88536 1.85319 2.09669 2.09096 2.09552 2.10178 2.08747 2.09393 1.94380 1.96064 1.90522 1.90423 1.88662 1.86007 2.08484 2.09842 2.09992 1.97281 1.88095 1.94154 1.89391 1.91728 1.85241 1.97048 1.87876 1.94418 1.89292 1.91617 1.85669 1.92150 1.95369 1.92850 1.88215 1.89918 1.87713 1.92150 1.95400 1.92753 1.88401 1.89847 1.87666 3.13674 3.19068 3.14420 3.13892 1.34375 -2.84987 -0.76885 -1.45489 0.68724 2.74648 2.56599 -1.57507 0.48417 2.68630 0.59354 -1.43027 -1.33313 2.85730 0.83348 -1.31434 2.88021 0.85108 2.71054 0.62191 -1.40722 0.98075 -1.10580 3.12055 -3.11405 1.08258 -0.97426 -1.08372 3.11292 1.05608 -0.96811 -3.09759 1.14933 3.12683 0.99735 -1.03891 1.09106 -1.03842 -3.07468 -1.08326 -3.12457 1.02011 1.08969 -0.95162 -3.09012 -3.13311 1.10877 -1.02974 -0.98420 -3.12397 1.12127 1.11106 -1.02870 -3.06665 -3.12374 1.01968 -1.01827 0.96679 -1.14034 3.10804 3.10093 0.99380 -1.04101 -1.13593 3.04012 1.00531 0.96136 3.09931 -1.13862 3.09516 -1.05007 0.99518 -1.14361 0.99434 3.03959 -0.95632 -3.09385 1.14279 1.15265 -0.98489 -3.03142 -3.09189 1.05377 -0.99277 2.99568 -0.17192 -1.21411 1.90149 0.92449 -2.24311 -1.45781 0.66864 2.72639 2.71577 -1.44096 0.61679 0.57220 2.69865 -1.52679 3.10981 -0.05003 -0.00625 3.11710 -3.11232 0.03923 0.00335 -3.12828 0.00363 3.13895 -3.11972 0.01561 0.00216 -3.13832 3.13357 -0.00691 3.12286 0.94868 -1.06746 0.98673 -1.18745 3.07959 -1.02446 3.08454 1.06840 0.00192 3.13854 -3.13339 0.00323 -0.00481 -3.14142 3.13567 -0.00094 -1.01633 1.07692 -3.11461 1.06898 -3.12096 -1.02930 3.08702 -1.10291 0.98874 -1.02206 1.07374 -3.11884 1.05839 -3.12899 -1.03839 3.08040 -1.10699 0.98361 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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-0.00001 0.00000 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00004 0.00002 0.00002 -0.00004 -0.00014 0.00002 0.00008 0.00006 0.00004 -0.00005 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00007 -0.00009 0.00012 -0.00005 -0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00022 -0.00018 0.00007 -0.00017 0.00003 0.00000 0.00005 0.00004 0.00006 -0.00012 -0.00005 0.00001 0.00004 0.00016 -0.00008 -0.00001 -0.00007 -0.00005 0.00005 0.00009 -0.00005 -0.00004 -0.00004 -0.00001 0.00010 0.00017 0.00014 -0.00001 0.00077 0.00063 0.00074 -0.00005 -0.00012 -0.00015 0.00017 0.00010 0.00006 0.00057 0.00077 0.00084 0.00029 0.00050 0.00056 0.00060 0.00069 0.00062 0.00103 0.00111 0.00104 -0.00002 -0.00009 -0.00009 -0.00002 -0.00010 -0.00010 0.00001 -0.00006 -0.00007 -0.00003 -0.00003 -0.00001 0.00005 0.00005 0.00007 -0.00002 -0.00002 0.00000 -0.00025 -0.00011 -0.00029 -0.00033 -0.00019 -0.00037 -0.00029 -0.00015 -0.00033 0.00008 0.00011 0.00014 0.00008 0.00011 0.00014 0.00012 0.00015 0.00018 0.00005 0.00001 0.00004 0.00010 0.00006 0.00009 0.00002 -0.00003 0.00001 -0.00011 -0.00008 -0.00012 -0.00015 -0.00011 -0.00015 -0.00016 -0.00013 -0.00017 0.00004 -0.00002 0.00003 0.00005 -0.00001 0.00005 0.00003 -0.00003 0.00003 -0.00019 -0.00033 -0.00032 -0.00046 -0.00019 -0.00033 -0.00175 -0.00185 -0.00175 -0.00174 -0.00184 -0.00174 -0.00185 -0.00196 -0.00186 -0.00012 -0.00007 0.00002 0.00007 0.00011 0.00022 -0.00003 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00003 0.00003 -0.00008 -0.00008 0.00036 0.00046 0.00054 0.00039 0.00048 0.00056 0.00039 0.00049 0.00057 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00092 0.00104 0.00103 0.00072 0.00084 0.00082 0.00064 0.00076 0.00074 0.00037 0.00041 0.00042 0.00038 0.00042 0.00043 0.00029 0.00033 0.00034 2.81673 1.87113 2.80164 2.81374 2.81313 2.92920 2.92596 2.98890 2.10022 2.92527 2.09964 2.09185 2.92474 2.08881 2.09447 2.92238 2.09294 2.09769 2.92247 2.09833 2.09271 2.91262 2.79972 2.09294 2.09731 2.67745 2.67199 2.33440 2.66793 2.07231 2.67212 2.06495 2.78294 2.94215 2.09393 2.09105 2.67396 2.07126 2.67085 2.07144 2.10951 2.08610 2.07111 2.91153 2.09065 2.11605 2.91135 2.08840 2.11557 2.08606 2.08830 2.09033 2.08597 2.08867 2.09041 1.87414 1.96400 1.97495 1.97227 1.92590 1.95354 1.88348 1.95390 1.89207 1.85108 1.94520 1.90468 1.92240 1.89007 1.92279 1.87703 1.94323 1.92340 1.89557 1.91526 1.92067 1.86397 1.94145 1.91729 1.90574 1.92762 1.90661 1.86333 1.95287 1.90538 1.91437 1.90228 1.92430 1.86228 1.90910 1.85648 1.91087 1.93383 1.92614 1.92605 1.93391 1.92526 1.90493 1.92594 1.90640 1.86596 2.08766 2.11308 2.08215 2.10296 2.08958 2.09051 2.09793 2.07300 2.11221 1.96491 1.91537 1.92981 1.91165 1.88540 1.85314 2.09669 2.09099 2.09549 2.10178 2.08747 2.09394 1.94387 1.96055 1.90534 1.90418 1.88660 1.86003 2.08484 2.09840 2.09993 1.97303 1.88077 1.94161 1.89374 1.91732 1.85241 1.97053 1.87881 1.94424 1.89280 1.91612 1.85670 1.92154 1.95385 1.92842 1.88214 1.89911 1.87708 1.92155 1.95408 1.92748 1.88397 1.89843 1.87665 3.13684 3.19086 3.14434 3.13891 1.34452 -2.84923 -0.76811 -1.45494 0.68712 2.74633 2.56615 -1.57498 0.48423 2.68687 0.59432 -1.42944 -1.33284 2.85779 0.83404 -1.31374 2.88090 0.85170 2.71156 0.62302 -1.40618 0.98074 -1.10589 3.12045 -3.11407 1.08249 -0.97435 -1.08371 3.11285 1.05601 -0.96814 -3.09762 1.14933 3.12688 0.99740 -1.03884 1.09104 -1.03844 -3.07468 -1.08351 -3.12469 1.01982 1.08936 -0.95181 -3.09049 -3.13340 1.10862 -1.03006 -0.98413 -3.12386 1.12140 1.11114 -1.02860 -3.06652 -3.12362 1.01983 -1.01809 0.96685 -1.14033 3.10808 3.10103 0.99386 -1.04092 -1.13591 3.04010 1.00533 0.96125 3.09923 -1.13874 3.09502 -1.05018 0.99503 -1.14377 0.99421 3.03942 -0.95628 -3.09387 1.14283 1.15269 -0.98489 -3.03138 -3.09186 1.05374 -0.99275 2.99549 -0.17225 -1.21443 1.90102 0.92430 -2.24343 -1.45956 0.66678 2.72464 2.71403 -1.44281 0.61505 0.57034 2.69669 -1.52864 3.10969 -0.05009 -0.00623 3.11718 -3.11221 0.03945 0.00332 -3.12821 0.00362 3.13894 -3.11977 0.01555 0.00219 -3.13829 3.13349 -0.00699 3.12322 0.94914 -1.06692 0.98712 -1.18697 3.08015 -1.02407 3.08503 1.06897 0.00192 3.13853 -3.13339 0.00323 -0.00482 -3.14143 3.13566 -0.00095 -1.01541 1.07796 -3.11359 1.06969 -3.12012 -1.02848 3.08766 -1.10216 0.98949 -1.02169 1.07415 -3.11842 1.05877 -3.12857 -1.03796 3.08069 -1.10666 0.98396 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.006459 0.001531 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.209311e-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 R52 R53 R54 R55 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 8 35 18 20 21 4 5 8 24 6 25 26 7 27 28 9 29 30 9 31 32 10 11 33 34 12 13 14 16 36 17 37 15 18 38 39 19 40 19 41 42 43 44 22 45 46 23 47 48 49 50 51 52 53 54 1.4905 0.9902 1.4825 1.489 1.4887 1.55 1.5483 1.5817 1.1114 1.548 1.1111 1.107 1.5477 1.1053 1.1083 1.5465 1.1075 1.1101 1.5465 1.1104 1.1074 1.5413 1.4816 1.1075 1.1099 1.4168 1.4139 1.2353 1.4118 1.0966 1.414 1.0927 1.4727 1.5569 1.1081 1.1065 1.415 1.0961 1.4133 1.0962 1.1163 1.1039 1.096 1.5407 1.1063 1.1197 1.5406 1.1051 1.1195 1.1039 1.1051 1.1062 1.1039 1.1053 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|-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 A94 A95 A96 A97 A98 A99 A100 8 18 18 20 4 4 4 5 5 8 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 9 9 29 5 5 5 9 9 31 1 1 1 3 3 10 6 6 6 7 7 33 8 8 12 10 10 16 10 10 17 14 14 14 18 18 38 12 12 19 13 13 19 2 2 2 15 15 42 16 16 17 2 2 2 22 22 45 2 2 2 23 23 47 20 20 20 49 49 50 21 21 21 52 52 53 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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 12 12 12 13 13 13 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 35 20 21 21 5 8 24 8 24 24 6 25 26 25 26 26 7 27 28 27 28 28 9 29 30 29 30 30 9 31 32 31 32 32 3 10 11 10 11 11 7 33 34 33 34 34 12 13 13 16 36 36 17 37 37 18 38 39 38 39 39 19 40 40 19 41 41 15 42 43 42 43 43 17 44 44 22 45 46 45 46 46 23 47 48 47 48 48 49 50 51 50 51 51 52 53 54 53 54 54 107.3782 112.5475 113.1587 112.9979 110.3497 111.9328 107.9133 111.9465 108.4087 106.0574 111.4488 109.1339 110.1466 108.2895 110.1724 107.5435 111.3381 110.1998 108.6072 109.7382 110.0463 106.8004 111.236 109.8541 109.1904 110.4454 109.2387 106.7623 111.8903 109.1717 109.6847 108.9906 110.2553 106.7022 109.3863 106.3714 109.4868 110.8042 110.3559 110.347 110.8032 110.3074 109.1453 110.3489 109.2285 106.9141 119.6133 121.0702 119.2999 120.4899 119.7272 119.7746 120.2016 118.7733 121.0226 112.5891 109.7412 110.5659 109.526 108.0234 106.1797 120.1316 119.8032 120.0643 120.4234 119.603 119.9736 111.3714 112.3364 109.1613 109.1046 108.0951 106.5742 119.4524 120.2305 120.3164 113.0336 107.7706 111.242 108.513 109.8523 106.1351 112.9003 107.645 111.3931 108.4563 109.7886 106.3808 110.0937 111.9381 110.495 107.8392 108.8148 107.5517 110.0938 111.9557 110.4395 107.9456 108.7745 107.5246 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A101 A102 A103 8 11 8 11 14 11 14 15 14 26 26 26 -1 -1 -2 179.7217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 182.8127 180.1493 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 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 35 35 35 20 20 20 21 21 21 18 18 18 21 21 21 18 18 18 20 20 20 5 5 5 8 8 8 24 24 24 4 4 4 8 8 8 24 24 24 4 4 4 5 5 5 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 1 1 3 3 11 11 1 1 1 3 3 3 10 10 10 8 8 13 13 8 8 12 12 10 10 36 36 10 10 37 37 14 14 14 38 38 38 39 39 39 12 12 40 40 13 13 41 41 2 2 2 45 45 45 46 46 46 2 2 2 47 47 47 48 48 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 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 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 8 8 8 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 3 10 11 15 42 43 15 42 43 22 45 46 22 45 46 23 47 48 23 47 48 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 1 10 11 1 10 11 1 10 11 9 29 30 9 29 30 9 29 30 9 31 32 9 31 32 9 31 32 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 12 13 12 13 12 13 18 38 39 18 38 39 18 38 39 16 36 16 36 17 37 17 37 19 40 19 40 19 41 19 41 2 42 43 2 42 43 2 42 43 17 44 17 44 16 44 16 44 49 50 51 49 50 51 49 50 51 52 53 54 52 53 54 52 53 76.9913 -163.2854 -44.0518 -83.3591 39.3758 157.3616 147.0201 -90.245 27.7408 153.9136 34.0075 -81.9486 -76.3829 163.711 47.7549 -75.3061 165.0241 48.7635 155.3024 35.6326 -80.628 56.1931 -63.3574 178.7943 -178.4219 62.0275 -55.8208 -62.0924 178.3571 60.5087 -55.4686 -177.4787 65.852 179.1543 57.1441 -59.5252 62.5131 -59.4971 -176.1663 -62.0662 -179.0247 58.448 62.4347 -54.5238 -177.0511 -179.5138 63.5277 -58.9995 -56.3907 -178.9903 64.2438 63.6592 -58.9404 -175.7063 -178.9771 58.4234 -58.3425 55.3932 -65.3366 178.0774 177.6703 56.9406 -59.6455 -65.084 174.1862 57.6001 55.0818 177.5775 -65.2382 177.3399 -60.1644 57.0199 -65.5243 56.9714 174.1557 -54.7932 -177.2647 65.4773 66.0417 -56.4298 -173.6878 -177.1521 60.3763 -56.8816 171.6396 -9.8502 -69.5631 108.9471 52.9693 -128.5205 -83.5266 38.3101 156.2106 155.6022 -82.5611 35.3394 32.7845 154.6211 -87.4784 178.1789 -2.8664 -0.3579 178.5969 -178.3227 2.2479 0.192 -179.2374 0.2077 179.8484 -178.7466 0.8941 0.124 -179.8122 179.5404 -0.3958 178.9268 54.3552 -61.1611 56.5354 -68.0362 176.4475 -58.6973 176.7311 61.2147 0.1099 179.8249 -179.5299 0.1852 -0.2753 -179.9901 179.6607 -0.0541 -58.2316 61.7029 -178.4541 61.2478 -178.8177 -58.9746 176.8732 -63.1923 56.6507 -58.5597 61.5206 -178.6965 60.6415 -179.2781 -59.4953 176.4938 -63.4258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 282.2307999999998 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0.00010 -0.00119 -0.00012 0.00045 -0.00101 0.00039 0.00004 -0.00015 0.00006 0.00037 0.00025 -0.00007 -0.00052 0.00001 0.00004 0.00004 0.00017 0.00003 0.00009 0.00003 -0.00003 0.00001 0.00004 0.00014 0.00001 0.00004 -0.00004 0.00339 0.00009 -0.00038 0.00163 -0.00032 0.00024 0.00346 -0.00221 -0.00374 -0.00015 -0.00019 -0.00020 -0.00026 0.00563 0.00714 0.02007 0.01858 0.00297 -0.00183 0.00107 0.00225 0.01493 0.00010 -0.00121 0.00100 0.00810 -0.00498 -0.02249 -0.00323 -0.00366 0.00031 0.02477 0.05247 0.02042 0.00334 0.00025 -0.01376 0.06007 0.00842 0.02577 -0.01209 0.06854 0.13177 -0.00962 0.01397 -0.03239 0.00179 -0.06883 -0.00229 0.06422 -0.00055 -0.00806 -0.01263 -0.06716 -0.04456 -0.00634 -0.00015 -0.00049 -0.00204 0.00391 -0.00195 -0.00162 -0.00205 0.00531 -0.07777 -0.00473 0.00077 0.01499 -0.06655 0.02997 -0.26639 -0.38525 0.06081 -0.10464 0.00046 -0.32650 -0.17736 0.18631 0.05221 0.38216 0.26648 0.00577 -0.13366 -0.14539 -0.06457 -0.24445 -0.33953 0.04009 -0.36382 0.55151 -0.55769 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-0.13863 -0.38372 -0.51416 -0.07237 -0.12333 -0.00263 -0.52217 0.39115 1.26658 -0.87524 -0.58438 0.03957 -1.20812 0.74479 -0.35665 0.59779 -0.14623 0.13039 0.10554 0.42817 0.38299 0.58183 0.05750 0.24104 -0.08960 0.21737 0.16135 0.19229 0.03288 -0.15577 0.22947 0.03666 -0.01755 0.23947 0.06007 -0.01048 0.24151 -0.07186 -0.03457 -0.00623 -0.00628 -0.04058 -0.04382 0.06635 0.01766 0.00307 0.02057 -0.00600 -0.00557 -0.06087 -0.09907 0.01817 0.01038 0.01218 -0.00078 -0.00161 -0.00304 0.00549 0.00134 0.00072 0.00151 -0.00400 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1.2044 -1.0808 0.0086 1.6182 -133.8767 -136.4858 -135.3305 3.5732 1.5298 -4.6217 1.3542 -1.2548 -0.0995 3.5732 1.5298 -4.6217 11.7093 52.4888 46.3895 -34.6590 24.9355 36.2201 -14.4519 9.2376 12.4983 -4.4727 -11119.4127 -3326.8202 -1104.9262 -95.7542 -78.9634 -334.3582 343.1865 -85.5301 326.5270 -2430.2203 -2065.3695 -721.9732 104.3482 -21.1018 -78.7204 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 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:22,23,20,21,19,9,16,17,6,7,14,15,12,13,4,5,11,18,10,3,8,2,1/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)/CRV:5.3,7.3,8.3,11.2,13.3,14.3,17.2,19.3/rA:54ONCCCCCCCC3C2C3C3C2CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s3;s6s7;s8;s8;s10;s10;s11;s14;s12;s13;s2s15;s16s17;s2;s2;s20;s21;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s1;s12;s13;s15;s15;s16;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3243498 0.1130997 0.0930551 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= 281 281 281 281 281 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 100257 LenC2= 16495 LenP2D= 49858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.57D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 280 280 280 280 281 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -946.914524749673 -947.071613328716 -0.157088579043 -947.401363882493 -0.329750553777 -947.408505644030 -0.007141761537 -947.415396973121 -0.006891329091 -947.416373522646 -0.000976549525 -947.416511798598 -0.000138275952 -947.416524684385 -0.000012885788 -947.416609785231 -0.000085100845 -947.416613646375 -0.000003861144 -947.416612232936 0.000001413439 -947.416614207187 -0.000001974251 -947.416614220069 -0.000000012882 -947.416614220473 -0.000000000404 -947.416614220612 -0.000000000139 -947.416614220655 -0.000000000044 -947.416614221 16 9.430650757801e+02 -5.978647730066e+03 2.199866809601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277954 IEndB= 277954 NGot= 402653184 MDV= 402477427 LenX= 402477427 LenY= 402391722 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.73842499e-01 -4.25207473e-01 3.39172723e-03 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 8 7 6 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 1 1 1 1 1 1 1 1 1 -0.008071172 0.009870921 0.019811075 0.000834648 0.015755377 0.010536137 -0.000099791 0.000814297 -0.003654068 0.006960367 -0.001907556 -0.004743252 -0.002993530 0.006185529 -0.001963300 0.000247620 -0.006764802 0.003228337 -0.006891493 0.001374613 -0.000223670 -0.001451342 0.001151891 -0.005031187 -0.004994240 -0.005201371 -0.001801472 0.001361781 -0.006145769 0.001475542 -0.037095612 0.008763908 -0.001794822 0.001547912 -0.004364873 -0.002226929 -0.003423215 -0.000606779 0.011329553 0.028518298 -0.012910775 -0.001440625 0.013272084 -0.008354523 -0.003157539 0.002378693 0.000209625 -0.009414557 -0.003465509 0.006461485 0.003489475 0.006802617 -0.004862130 -0.008906866 -0.002184288 0.009758137 -0.004483250 -0.005242675 -0.007650665 -0.006333421 0.003515579 -0.010499966 -0.000820875 0.001789072 -0.003271953 0.000603163 0.001005686 -0.000698714 -0.003190246 -0.000353085 0.000062592 0.004335191 -0.002772954 -0.001272183 0.002757724 0.000392333 0.000835509 0.000026289 0.000424540 -0.000724165 -0.000163274 0.000699590 -0.001359400 -0.000216555 0.000538886 -0.001371581 0.000625259 0.000178472 0.001323712 -0.001706547 0.001355014 -0.000869645 -0.001724513 -0.001178926 0.000498532 0.000197701 -0.000978584 -0.001345402 -0.000646845 0.000715233 0.001061517 0.001973451 0.003346333 -0.007400717 0.003014930 0.002715679 -0.003778804 -0.002165869 0.000844800 -0.001023334 -0.001144360 -0.000358495 0.003549313 -0.001748991 0.000400670 0.005198412 0.004154640 0.001378066 0.000775688 -0.005238406 -0.002222657 0.003966498 0.002605611 0.001013656 0.000249365 0.002873826 0.001791652 -0.004755393 0.003679157 -0.000901096 0.005005923 -0.002678262 0.002039241 0.002250598 -0.003265291 -0.000264048 0.004299796 0.000841894 -0.005783199 0.000787014 -0.000615703 -0.001279090 0.003048350 0.002914863 -0.003308016 -0.002364317 -0.001523822 0.004877460 0.003185334 -0.001025812 0.003455560 -0.001715996 0.006805218 0.001732074 -0.004030256 0.000461323 -0.004768055 0.003228029 -0.001061689 0.003947455 0.005579105 -0.003628341 0.037095612 0.005848193 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -947.427106018499 -947.427121151236 -0.000015132738 -947.427121100034 0.000000051202 -947.427121222764 -0.000000122730 -947.427121223936 -0.000000001172 -947.427121228358 -0.000000004422 -947.427121228633 -0.000000000275 -947.427121228653 -0.000000000020 -947.427121229 8 9.422505461136e+02 -5.936425550824e+03 2.179194609869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277954 IEndB= 277954 NGot= 402653184 MDV= 402477427 LenX= 402477427 LenY= 402391722 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.758871 -13.984635 -9.978930 -9.920739 -9.918418 -9.917113 -9.916766 -9.908951 -9.907299 -9.899902 -9.899360 -9.898772 -9.898217 -9.897989 -9.897893 -9.891840 -9.885704 -9.885604 -9.882293 -9.881973 -9.881453 -9.880767 -9.875840 -0.928649 -0.833536 -0.772491 -0.748158 -0.721989 -0.705688 -0.684817 -0.667694 -0.664776 -0.661267 -0.657187 -0.638764 -0.603586 -0.570384 -0.558179 -0.544949 -0.537357 -0.531765 -0.514326 -0.503794 -0.486122 -0.472366 -0.452283 -0.435585 -0.430427 -0.425440 -0.411592 -0.405450 -0.395131 -0.393170 -0.389990 -0.386155 -0.381563 -0.378129 -0.370286 -0.367974 -0.363926 -0.349379 -0.343876 -0.337126 -0.334037 -0.323568 -0.323160 -0.316579 -0.311292 -0.310516 -0.308112 -0.307531 -0.297287 -0.293385 -0.291150 -0.289364 -0.287748 -0.280588 -0.266595 -0.263142 -0.249704 -0.236691 -0.222759 -0.217458 -0.214364 -0.209957 -0.159419 -0.032404 -0.028766 -0.002741 0.018297 0.057960 0.079024 0.085288 0.086436 0.095488 0.097054 0.100689 0.102432 0.107896 0.112060 0.115929 0.120190 0.121220 0.128393 0.132968 0.136490 0.139539 0.144751 0.145954 0.149015 0.154202 0.158025 0.158502 0.162928 0.166871 0.170854 0.172646 0.177323 0.179358 0.182462 0.186890 0.187600 0.190491 0.194812 0.195309 0.198450 0.201662 0.206256 0.207631 0.209612 0.212906 0.216450 0.222691 0.225098 0.227260 0.237201 0.240255 0.249446 0.255728 0.259484 0.264405 0.270902 0.275020 0.275494 0.278824 0.284613 0.289957 0.297826 0.299753 0.308297 0.310018 0.311299 0.315264 0.319350 0.327167 0.332975 0.334348 0.344327 0.345646 0.351347 0.354291 0.361262 0.369848 0.374556 0.380008 0.383023 0.393873 0.398546 0.404706 0.408161 0.413297 0.418373 0.424379 0.428178 0.438045 0.440371 0.450106 0.451148 0.454968 0.457099 0.464811 0.473849 0.478948 0.483467 0.493160 0.495357 0.505080 0.505753 0.521027 0.526742 0.535798 0.539876 0.568003 0.576764 0.589790 0.606621 0.618526 0.625838 0.633094 0.643586 0.663255 0.677417 0.682995 0.704717 0.718759 0.731458 0.742538 0.755814 0.785472 0.797835 0.830704 0.840890 0.848486 0.864779 0.876892 0.886446 0.895541 0.904530 0.911117 0.917893 0.921647 0.931512 0.932984 0.954342 0.960869 0.969047 0.974349 0.980335 1.002237 1.008352 1.013857 1.025038 1.051073 1.058591 1.062953 1.066688 1.076581 1.084254 1.092005 1.092781 1.106091 1.117456 1.120966 1.129366 1.137068 1.142527 1.152873 1.168842 1.178639 1.195096 1.202667 1.213785 1.230261 1.249563 1.260715 1.275736 1.288378 1.302286 1.328026 1.353285 1.375407 1.379521 1.398248 1.435060 1.482811 1.502225 1.526456 1.531235 1.819519 22.333608 22.449527 22.505693 22.511371 22.557377 22.567172 22.568033 22.593934 22.618506 22.621500 22.637117 22.647238 22.657538 22.674707 22.679637 22.691147 22.698670 22.713702 22.730342 22.788738 22.886032 31.548434 41.588288 29.117110 22.049609 15.959372 15.958566 15.959184 15.956891 15.959246 15.953952 15.951007 15.955697 15.957856 15.956065 15.951373 15.954302 15.956019 15.954331 15.958662 15.956851 15.958589 15.957122 15.958186 15.957144 15.957068 2.477734 1.711217 1.516468 1.373045 1.542963 1.518795 1.392114 1.573385 1.608288 1.504794 1.446158 1.557802 1.644023 1.479891 1.382379 1.397936 1.413942 1.451780 1.511739 1.354120 1.180460 1.427695 1.204826 1.175012 1.053201 1.026155 1.120940 1.331423 1.130475 1.077699 1.071517 1.224045 1.260374 1.002849 1.185628 1.265072 1.205384 1.127932 1.155702 1.204349 1.118773 1.128716 1.346577 1.204854 1.346818 1.283310 1.252870 1.185836 1.401732 1.242085 1.294036 1.247712 1.195860 1.500702 1.272788 1.280054 1.338310 1.504828 1.437403 1.210148 1.841817 1.255212 1.691320 1.426328 1.397986 1.668213 1.586575 1.313720 1.095719 1.101505 0.994151 1.176356 1.294848 1.476915 1.044731 1.062129 1.191256 1.619909 1.181164 1.121281 1.211925 1.362194 1.367275 1.230030 1.116435 1.145404 1.165679 1.154717 1.425142 1.191384 1.235677 1.323476 1.193030 1.072655 1.414489 1.240726 1.247916 1.250863 1.110276 1.275869 1.124375 1.534015 1.342236 1.234648 1.364563 1.273424 1.442242 1.432508 1.293709 1.247617 1.443552 1.266893 1.204755 1.432875 1.520995 1.398080 1.597173 1.322299 1.297008 1.478541 1.393103 1.419547 1.264212 1.414849 1.433160 1.439765 1.530142 1.497142 1.553129 1.553578 1.413366 1.531398 1.659240 1.738882 1.489397 1.821384 1.403368 1.780950 2.028050 1.568651 1.652457 1.508198 2.198183 1.747025 1.877920 1.844925 1.981462 2.055492 1.884074 1.844527 2.011324 2.029464 1.878447 1.840147 1.977109 2.317532 2.077630 2.587077 2.011985 1.871314 2.172829 2.074690 2.002464 2.092788 1.975959 2.150864 2.216738 2.267664 1.987331 1.788199 2.061889 1.901177 2.267930 1.900125 2.100284 2.987916 2.069383 2.093735 1.922072 2.098483 1.893457 1.792287 2.284208 2.504456 2.129163 2.215304 2.245585 2.566964 2.496673 2.751821 2.518395 2.873291 2.797839 2.842248 2.973230 3.119553 2.901785 2.966461 3.015864 3.340362 2.925761 2.986950 2.936000 2.933017 3.129103 2.866636 2.976072 3.042553 2.885310 2.581514 3.078953 2.877349 2.614876 2.736254 2.872025 2.771692 2.643221 2.620443 2.615431 2.649426 2.706384 2.563484 2.715788 2.630781 2.760752 2.835981 2.654907 2.712514 2.692130 2.941544 2.795419 2.715251 2.776248 2.795942 2.990574 3.116191 2.817884 2.754773 2.784966 2.948496 2.950444 2.962395 3.094995 3.112346 3.746667 5.220578 57.403603 57.391932 57.409897 57.406444 57.410904 57.410071 57.407910 57.401228 57.411848 57.410595 57.380858 57.382259 57.393208 57.389206 57.361986 57.394201 57.396943 57.389723 57.386466 57.382222 57.449320 80.072124 105.842859 9.422505461136D+02 PT8553.700S Thu Nov 2 13:38:16 2017 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13229 0.85942 0.93918 0.93171 1.33133 1.14187 0.98586 0.52387 0.36540 0.25687 1.15954 0.83073 0.83850 0.79340 0.88466 1.09954 0.98686 0.05824 0.29774 0.16591 1.17435 0.81402 0.72309 0.58597 0.86540 0.85171 0.89680 0.00667 -0.00260 0.17413 1.17426 0.81414 0.71961 0.64132 0.91425 0.86631 0.88852 0.18597 0.08643 0.16296 1.17425 0.81417 0.71960 0.63788 0.85264 0.90143 0.92065 0.07251 0.14072 0.20644 1.17428 0.81422 0.72252 0.62903 0.86340 0.89084 0.90873 0.06318 0.15344 0.19795 1.17428 0.81422 0.72181 0.62687 0.90201 0.86264 0.89973 0.16702 0.06385 0.18406 1.17437 0.81365 0.74020 0.60875 0.88554 0.92955 0.74404 0.03433 0.05392 -0.04331 1.17428 0.81427 0.72387 0.61478 0.87385 0.88435 0.90461 0.09990 0.11191 0.18737 1.17436 0.81380 0.75266 0.42966 0.80406 0.88490 0.91407 0.15377 -0.14272 -0.14894 1.17441 0.81354 0.74583 0.23787 0.95487 0.81919 0.82803 0.01893 0.17986 0.24046 1.17434 0.81398 0.75100 0.53208 0.80196 0.92096 0.91361 0.23132 0.15514 0.11087 1.17435 0.81399 0.75195 0.54942 0.78159 0.89909 0.94974 0.20702 0.02219 0.24073 1.17447 0.81362 0.74945 0.31244 0.96041 0.82729 0.78742 0.06713 0.20585 0.16500 1.17423 0.81415 0.72917 0.62711 0.85921 0.89987 0.94028 0.07972 0.12668 0.24596 1.17438 0.81410 0.75401 0.51854 0.79088 0.90409 0.92920 0.20787 -0.00371 0.16159 1.17438 0.81410 0.75387 0.51811 0.79017 0.91839 0.91422 0.23591 0.11741 -0.00337 1.17437 0.81418 0.73376 0.63848 0.78854 0.87940 0.94927 0.01919 0.12408 0.22402 1.17439 0.81413 0.75477 0.52519 0.79011 0.91911 0.91283 0.20242 0.13261 0.02253 1.17436 0.81423 0.73441 0.61665 0.89236 0.91352 0.81437 0.10129 0.15613 0.10409 1.17436 0.81424 0.73401 0.61387 0.89121 0.86438 0.86603 0.16087 0.13467 0.06492 1.17423 0.81433 0.72818 0.66664 0.89094 0.90516 0.92457 0.15987 0.20350 0.22597 1.17423 0.81432 0.72818 0.66968 0.91926 0.93166 0.86963 0.21567 0.23602 0.13082 0.51301 0.26195 0.51730 0.31210 0.51399 0.25321 0.51454 0.25580 0.51108 0.27657 0.51610 0.28327 0.51430 0.28744 0.51500 0.29023 0.51579 0.28433 0.51648 0.28375 0.51460 0.29450 0.49071 0.17160 0.51916 0.23910 0.51116 0.19880 0.50642 0.26180 0.50210 0.23906 0.52035 0.25346 0.52014 0.25260 0.51453 0.26644 0.51321 0.27079 0.52021 0.25158 0.51569 0.28292 0.51502 0.29025 0.51493 0.28400 0.51554 0.29294 0.51032 0.25640 0.51644 0.27217 0.51431 0.27350 0.51059 0.25780 0.51648 0.27054 0.51421 0.27283 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|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|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13236 0.85937 0.94380 0.93921 1.28586 1.17766 0.96708 0.49643 0.40120 0.26884 1.15940 0.83091 0.82761 0.76469 0.89059 1.12299 0.99498 0.04909 0.31302 0.15405 1.17438 0.81403 0.72409 0.58579 0.86208 0.84530 0.89373 0.01006 -0.00072 0.13142 1.17428 0.81416 0.71906 0.65075 0.91225 0.85839 0.88910 0.18780 0.08995 0.17267 1.17427 0.81418 0.72010 0.64693 0.84804 0.89875 0.91948 0.08136 0.13939 0.20114 1.17431 0.81423 0.72257 0.63336 0.85867 0.88708 0.90501 0.06819 0.15272 0.19335 1.17430 0.81423 0.72184 0.63319 0.90165 0.85687 0.89349 0.16898 0.06457 0.17876 1.17446 0.81366 0.73672 0.64634 0.86831 0.91983 0.73172 0.03650 0.05926 -0.02773 1.17431 0.81428 0.72362 0.62152 0.86848 0.87920 0.90399 0.10286 0.11147 0.18478 1.17439 0.81384 0.75169 0.44767 0.80485 0.87458 0.90351 0.14000 -0.13135 -0.15376 1.17446 0.81365 0.74502 0.29277 0.93753 0.80734 0.82114 0.00188 0.19452 0.25525 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0.26001 0.51488 0.25891 0.51108 0.27628 0.51519 0.28628 0.51336 0.29325 0.51361 0.29633 0.51499 0.28646 0.51535 0.28718 0.51331 0.29746 0.48578 0.16732 0.51546 0.24773 0.51164 0.20238 0.50876 0.26115 0.50626 0.23685 0.51656 0.26148 0.51639 0.26077 0.51264 0.27458 0.51662 0.26536 0.51626 0.25908 0.51842 0.27794 0.51256 0.29494 0.51807 0.27778 0.51306 0.29600 0.50911 0.26427 0.51230 0.27894 0.50948 0.28366 0.50916 0.26426 0.51238 0.27690 0.50947 0.28333 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 51 52 53 54 O N C 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 H H H H H H H H H -0.471820 -0.107318 -0.040146 -0.468419 -0.443628 -0.409476 -0.407881 0.040941 -0.384511 0.374568 -0.043543 -0.387260 -0.397041 -0.075464 -0.478095 -0.246653 -0.227012 -0.352543 -0.244981 -0.324602 -0.324428 -0.673286 -0.671498 0.212016 0.185106 0.225973 0.226213 0.212649 0.198534 0.193399 0.190054 0.198557 0.197464 0.189236 0.346898 0.236808 0.285973 0.230093 0.256883 0.221953 0.222834 0.212783 0.218018 0.224659 0.203644 0.192501 0.204155 0.190940 0.226621 0.208763 0.206863 0.226586 0.210718 0.207201 0.00000 6.73838914e-01 -3.48903667e-01 -6.84764491e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7127 -0.8868 -0.1740 1.9365 -133.8824 -137.0409 -135.9197 2.3827 2.2508 -5.0115 1.7319 -1.4266 -0.3054 2.3827 2.2508 -5.0115 22.6255 54.1708 41.0677 -35.0537 26.8597 31.4274 -9.4019 10.0971 9.1583 -5.4412 -11412.0587 -3362.1378 -1144.7404 -97.9706 -39.9915 -337.4177 319.3299 -45.8703 305.9506 -2483.5821 -2134.8863 -733.4902 95.1717 -12.9450 -77.6541 0 -947.4271212 7.354E-9 1.247E-5 1.2876506,-1.0606264,-0.2270242,1.7714484,1.6733915,-3.7259482 C01 [X(C21H31N1O1)] 0.6738389 -0.3489037 -0.0684764 @ 0.000001025 -0.000006657 0.000041215 0.000029003 0.000023372 0.000007767 -0.000011794 0.000024863 -0.000018222 -0.000010655 -0.000010773 0.000026783 0.000004701 -0.000018686 -0.000004133 -0.000007777 0.000006242 -0.000006283 0.000005819 -0.000009315 0.000005887 0.000067768 0.000007707 -0.000048557 0.000007350 0.000013212 -0.000004424 0.000000615 -0.000040894 0.000011157 -0.000030087 -0.000000718 0.000008307 0.000006632 -0.000002341 -0.000001751 -0.000013880 0.000007596 -0.000003147 0.000010762 0.000004569 0.000005124 -0.000029513 -0.000007911 0.000002386 -0.000002132 0.000013001 -0.000013582 -0.000005805 0.000004030 0.000016114 0.000020167 0.000000616 -0.000000330 0.000007351 -0.000000754 -0.000022634 -0.000012781 0.000013074 -0.000018642 -0.000017615 -0.000022063 0.000022862 -0.000007833 0.000006766 0.000021621 0.000007594 0.000005541 0.000003821 -0.000001618 0.000004885 0.000000509 0.000004802 0.000008879 -0.000011176 -0.000001092 -0.000001072 -0.000003256 -0.000006933 0.000006960 -0.000001092 -0.000003119 0.000010652 -0.000003971 0.000000151 -0.000001407 0.000005426 0.000000673 -0.000003758 0.000007969 -0.000003267 0.000004465 -0.000000287 -0.000005056 0.000004029 -0.000004771 -0.000009310 -0.000002532 0.000001569 -0.000004676 -0.000001453 -0.000002525 -0.000012406 0.000022761 -0.000011608 0.000000910 -0.000007349 0.000003413 0.000002891 0.000008990 -0.000001658 0.000004814 -0.000003534 -0.000002684 0.000008885 -0.000012790 0.000013488 0.000003600 0.000000779 -0.000006069 0.000000839 0.000002814 -0.000007425 0.000003913 -0.000008042 -0.000004869 -0.000008667 0.000006987 0.000003393 0.000003271 0.000001926 -0.000009894 -0.000008251 -0.000006022 -0.000000025 0.000000453 -0.000000004 0.000007753 -0.000001506 0.000002081 -0.000002132 0.000003669 -0.000004058 -0.000005904 0.000005103 -0.000007031 0.000001563 0.000006357 -0.000008900 0.000004157 -0.000002195 -0.000006062 0.000005277 -0.000002958 -0.000006673 -0.000004015 -0.000004265 -0.000009253 -0.000000520 0.000006072 -0.000006745 -0.000001973 282.2307999999998 AuxInfo=1/0/N:22,23,20,21,19,9,16,17,6,7,14,15,12,13,4,5,11,18,10,3,8,2,1/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)/CRV:5.3,7.3,8.3,11.2,13.3,14.3,17.2,19.3/rA:54ONCCCCCCCC3C2C3C3C2CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s3;s6s7;s8;s8;s10;s10;s11;s14;s12;s13;s2s15;s16s17;s2;s2;s20;s21;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s1;s12;s13;s15;s15;s16;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000199361 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C21H31NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.2307999999998 0 1 AuxInfo=1/0/N:22,23,20,21,19,9,16,17,6,7,14,15,12,13,4,5,11,18,10,3,8,2,1/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)/CRV:5.3,7.3,8.3,11.2,13.3,14.3,17.2,19.3/rA:54ONCCCCCCCC3C2C3C3C2CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s3;s6s7;s8;s8;s10;s10;s11;s14;s12;s13;s2s15;s16s17;s2;s2;s20;s21;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s1;s12;s13;s15;s15;s16;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27726.inp" -scrdir="/scratch/" chk=000199361-Freq.chk nprocshared=4 mem=3GB #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 000199361 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 16 14 12 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 1 1 1 1 1 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 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 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 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| 0.000451 0.000068 0.069281 0.023560 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.410897e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1867.5532560439 292 676 292 86 86 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 54 54 54 1.00e+00 60 F C21H31NO 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 0 0 0 0 282.2307999999998 AuxInfo=1/0/N:22,23,20,21,19,9,16,17,6,7,14,15,12,13,4,5,11,18,10,3,8,2,1/E:(1,2)(3,4)(7,8)(9,10)(13,14)(15,16)/CRV:5.3,7.3,8.3,11.2,13.3,14.3,17.2,19.3/rA:54ONCCCCCCCC3C2C3C3C2CC3C3CC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s3;s6s7;s8;s8;s10;s10;s11;s14;s12;s13;s2s15;s16s17;s2;s2;s20;s21;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s1;s12;s13;s15;s15;s16;s17;s18;s18;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3243498 0.1130997 0.0930551 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= 100257 LenC2= 16495 LenP2D= 49858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 8.57D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 279 280 280 280 280 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -946.946435561763 -947.088630601150 -0.142195039386 -947.406496292561 -0.317865691411 -947.415026037907 -0.008529745347 -947.424819902043 -0.009793864136 -947.426676263704 -0.001856361661 -947.426931002436 -0.000254738732 -947.426943860182 -0.000012857747 -947.427028674664 -0.000084814481 -947.427032135198 -0.000003460535 -947.427030639615 0.000001495584 -947.427032806278 -0.000002166663 -947.427032840409 -0.000000034132 -947.427032840889 -0.000000000480 -947.427032841114 -0.000000000225 -947.427032841155 -0.000000000041 -947.427032841 16 9.422508853056e+02 -5.936425908367e+03 2.179194734177e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278446 IEndB= 278446 NGot= 402653184 MDV= 402476935 LenX= 402476935 LenY= 402391230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 402652348 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 165 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 2.92D+02 6.45D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.13D+02 2.09D+00. 162 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 4.79D-01 6.21D-02. 162 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 1.43D-04 8.92D-04. 76 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 1.27D-08 8.37D-06. 3 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 7.72D-13 6.40D-08. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 6.77D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 730 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.846 -13.600 249.122 -12.679 -6.277 194.737 382.805 -41.714 401.494 -52.915 -10.159 373.148 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8289.400S Thu Nov 2 14:13:03 2017 -18.75890 -13.98463 -9.97893 -9.92073 -9.91841 -9.91711 -9.91676 -9.90895 -9.90729 -9.89989 -9.89936 -9.89877 -9.89821 -9.89798 -9.89789 -9.89183 -9.88570 -9.88560 -9.88229 -9.88197 -9.88146 -9.88077 -9.87583 -0.92866 -0.83353 -0.77249 -0.74815 -0.72198 -0.70568 -0.68482 -0.66769 -0.66477 -0.66127 -0.65719 -0.63876 -0.60358 -0.57038 -0.55818 -0.54495 -0.53736 -0.53177 -0.51432 -0.50379 -0.48612 -0.47237 -0.45228 -0.43558 -0.43042 -0.42542 -0.41159 -0.40545 -0.39513 -0.39317 -0.38999 -0.38615 -0.38156 -0.37814 -0.37028 -0.36797 -0.36392 -0.34938 -0.34387 -0.33712 -0.33404 -0.32358 -0.32316 -0.31658 -0.31129 -0.31052 -0.30812 -0.30753 -0.29729 -0.29338 -0.29115 -0.28937 -0.28775 -0.28059 -0.26660 -0.26315 -0.24971 -0.23669 -0.22276 -0.21745 -0.21437 -0.20995 -0.15941 -0.03240 -0.02876 -0.00274 0.01831 0.05795 0.07903 0.08529 0.08644 0.09550 0.09706 0.10070 0.10243 0.10789 0.11206 0.11593 0.12019 0.12122 0.12840 0.13296 0.13648 0.13955 0.14475 0.14596 0.14902 0.15420 0.15804 0.15851 0.16293 0.16687 0.17085 0.17264 0.17732 0.17936 0.18246 0.18689 0.18760 0.19049 0.19482 0.19531 0.19845 0.20167 0.20625 0.20763 0.20961 0.21291 0.21644 0.22269 0.22510 0.22725 0.23720 0.24025 0.24945 0.25573 0.25950 0.26440 0.27093 0.27503 0.27550 0.27882 0.28461 0.28994 0.29784 0.29977 0.30830 0.31003 0.31129 0.31526 0.31936 0.32716 0.33298 0.33435 0.34434 0.34565 0.35135 0.35431 0.36127 0.36986 0.37456 0.38004 0.38303 0.39386 0.39855 0.40471 0.40816 0.41327 0.41837 0.42438 0.42818 0.43805 0.44038 0.45011 0.45113 0.45497 0.45713 0.46481 0.47387 0.47895 0.48345 0.49316 0.49537 0.50510 0.50575 0.52105 0.52674 0.53580 0.53988 0.56798 0.57676 0.58979 0.60662 0.61851 0.62583 0.63309 0.64357 0.66327 0.67745 0.68300 0.70469 0.71874 0.73144 0.74252 0.75579 0.78548 0.79781 0.83071 0.84089 0.84851 0.86478 0.87689 0.88647 0.89553 0.90453 0.91113 0.91789 0.92165 0.93153 0.93299 0.95435 0.96088 0.96905 0.97435 0.98033 1.00224 1.00835 1.01386 1.02505 1.05108 1.05861 1.06293 1.06669 1.07658 1.08425 1.09201 1.09278 1.10609 1.11746 1.12096 1.12938 1.13707 1.14256 1.15289 1.16885 1.17864 1.19509 1.20268 1.21380 1.23029 1.24957 1.26072 1.27573 1.28838 1.30228 1.32802 1.35328 1.37540 1.37952 1.39825 1.43505 1.48279 1.50222 1.52645 1.53125 1.81949 22.33361 22.44953 22.50570 22.51138 22.55738 22.56718 22.56804 22.59394 22.61851 22.62150 22.63712 22.64724 22.65754 22.67471 22.67964 22.69115 22.69868 22.71370 22.73034 22.78874 22.88604 31.54844 41.58826 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 51 52 53 54 O N C 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 H H H H H H H H H -0.471748 -0.107313 -0.039775 -0.468472 -0.443711 -0.409307 -0.408027 0.040642 -0.384525 0.374498 -0.043465 -0.387081 -0.397055 -0.075444 -0.477987 -0.246641 -0.226987 -0.352571 -0.244994 -0.324899 -0.324354 -0.673151 -0.671524 0.211995 0.185094 0.225958 0.226226 0.212656 0.198496 0.193322 0.190082 0.198592 0.197449 0.189223 0.346920 0.236797 0.285920 0.230037 0.256825 0.221952 0.222816 0.212799 0.217987 0.224656 0.203694 0.192570 0.204129 0.190972 0.226593 0.208750 0.206858 0.226600 0.210716 0.207207 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 N C C C C C C C C C C C C C C C C C C C C C -0.124828 -0.107313 0.172220 -0.057420 -0.004830 -0.017489 -0.019352 0.040642 0.002147 0.374498 -0.043465 -0.150284 -0.111135 -0.075444 0.008875 -0.024689 -0.004171 0.078216 -0.020338 0.071365 0.070748 -0.030950 -0.027001 0.00000 6.52926796e-01 -3.50267728e-01 -1.77663578e-01 2.63845899e+02 -1.36001049e+01 2.49121719e+02 -1.26790103e+01 -6.27661941e+00 1.94736549e+02 -22.0662 -11.3326 -5.8611 -0.0009 -0.0006 0.0003 3.3949 11.1297 23.9525 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.4050 -10.1858 23.8394 34.8107 41.8248 54.3257 66.9403 71.0577 81.4472 83.3185 92.4486 126.7564 164.2049 198.8940 204.9055 212.2622 221.0605 230.1126 240.5365 263.0326 267.8790 283.2130 289.1020 304.3020 328.5933 333.9266 378.0303 393.9175 403.3686 412.7151 427.6564 433.2701 450.5567 468.6578 486.9012 509.8790 531.0434 566.3009 616.3754 647.2913 704.0877 719.7668 745.5215 760.4987 766.1589 786.8807 795.2796 799.5488 804.7536 848.6549 856.3053 857.7880 874.2480 894.0566 910.9821 922.4903 925.7879 935.1945 963.3743 980.0044 984.8629 990.3019 997.4092 1021.7074 1028.1877 1030.5988 1043.3979 1051.6133 1055.4866 1070.4874 1074.6165 1077.8001 1085.0203 1085.3970 1107.5563 1111.5264 1132.2415 1149.8991 1152.8907 1162.8875 1171.2223 1186.3089 1188.6406 1206.2370 1226.6049 1237.4573 1254.9143 1266.6248 1270.6391 1281.0407 1286.0963 1292.0519 1297.8747 1298.7419 1304.6632 1322.0067 1327.4314 1336.1088 1337.7485 1340.5411 1358.8513 1359.5998 1362.9095 1374.0044 1382.9825 1388.1074 1389.9283 1434.8551 1450.3474 1460.3757 1461.3837 1461.7932 1463.0400 1464.1534 1470.2421 1471.8631 1477.7770 1479.4288 1480.3807 1483.0292 1487.9907 1492.0803 1593.1373 1611.5916 2260.1185 2855.1417 2863.6543 2896.3625 2951.1967 2962.1439 2962.7009 2964.4798 2966.5079 2981.6953 2982.5362 2983.2321 2983.5088 3022.4475 3024.0843 3025.4138 3029.8545 3030.0597 3034.5028 3037.5219 3052.2012 3058.4236 3074.5277 3075.9354 3091.4852 3091.8094 3118.4837 3127.2931 3140.2382 3157.5131 3179.1554 3576.5752 3.7274 3.2514 4.0705 3.3304 3.7407 3.9445 3.4742 3.1995 1.9837 2.7625 2.7985 3.1979 1.4998 1.5954 1.6627 3.3788 2.2370 1.6682 1.8040 3.0474 3.5370 2.1447 2.3868 2.9752 2.5592 2.5469 3.5426 4.5429 2.8650 3.3213 3.0543 3.1207 3.1652 3.1248 1.8273 3.4278 3.9917 4.9962 6.4208 5.6128 2.0427 2.6114 2.4815 1.8735 1.2854 1.4654 1.1324 1.2327 2.8290 1.8759 2.7751 1.3697 2.3154 1.3886 1.9714 1.7174 2.2565 2.3744 2.8799 1.3721 2.4199 6.1150 1.3244 3.5220 2.2347 1.7502 3.3710 1.2979 1.5213 2.5841 1.9220 1.4023 2.0636 1.7291 1.7464 2.5702 2.4075 1.8789 1.5337 2.8366 1.0588 1.4453 1.1660 2.2570 1.6095 1.4076 1.2947 1.2706 1.2577 1.1374 1.3029 1.2263 1.2758 1.3174 1.5662 1.4161 1.5053 1.4100 1.5075 1.4779 1.3176 1.4480 1.3292 1.3628 8.9950 1.2344 1.2330 2.2156 1.0809 1.0877 1.0535 1.0890 1.0545 1.0891 1.0829 1.0547 1.0950 1.0527 2.2702 1.0705 1.0724 1.0773 6.3848 6.0933 11.8510 1.0721 1.0717 1.0708 1.0655 1.0716 1.0676 1.0617 1.0656 1.0597 1.0359 1.0627 1.0359 1.0870 1.0965 1.0959 1.0967 1.0978 1.0876 1.1027 1.1015 1.0939 1.0984 1.0980 1.1003 1.1003 1.0847 1.0882 1.0941 1.0992 1.0952 1.0659 0.0003 0.0002 0.0014 0.0024 0.0039 0.0069 0.0092 0.0095 0.0078 0.0113 0.0141 0.0303 0.0238 0.0372 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30.1772 21.5869 80.1576 89.9805 2.1160 1.8899 19.7020 72.4542 55.9591 28.5297 42.2271 81.2467 29.4268 53.3039 3.0098 5.7728 36.8594 29.5962 6.4809 7.5107 8 7 6 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 1 1 1 1 1 1 1 1 1 -0.03 -0.04 0.01 -0.02 0.04 0.00 0.00 -0.04 0.00 -0.11 -0.03 0.10 0.01 0.07 -0.11 -0.11 -0.03 0.09 0.02 0.07 -0.12 0.00 -0.05 0.01 -0.09 0.08 -0.02 0.05 -0.05 0.00 0.00 -0.08 0.04 0.07 -0.06 0.00 0.06 -0.03 0.00 0.00 -0.08 0.05 0.01 -0.05 0.05 0.10 -0.06 0.00 0.09 -0.03 -0.01 -0.03 -0.01 0.03 0.11 -0.04 -0.01 0.04 0.05 -0.03 -0.07 0.09 0.00 0.06 0.10 -0.07 -0.12 0.11 0.02 0.07 -0.11 0.01 -0.19 0.05 0.09 -0.12 -0.10 0.18 0.09 0.06 -0.18 -0.06 0.14 -0.12 -0.19 -0.02 0.16 -0.04 -0.11 0.10 0.10 0.00 -0.12 0.02 0.15 -0.20 -0.09 0.08 -0.02 -0.17 0.16 -0.02 -0.05 -0.04 0.03 0.06 -0.08 0.01 0.04 -0.02 0.00 0.04 -0.03 0.06 0.01 -0.06 0.05 0.12 -0.07 0.00 0.10 -0.01 -0.02 -0.01 -0.02 0.04 -0.07 -0.02 0.04 0.14 -0.04 -0.02 0.07 0.01 -0.03 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