Gaussian 09 GINC-KIMIK2064 CBGUSER 000275202 EM64L-G09RevD.01 26-Apr-2018 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 326.24029999999976 0 1 AuxInfo=1/0/N:17,15,13,11,9,7,5,6,8,10,25,26,12,23,24,14,19,21,16,18,22,20,4,1,3,2/CRV:11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:57OO1O1NCCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s4s12;s13;s4;s15;s1s16;s18;s2s16;s19;s3s20s21;s19;s21;s23;s24s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s17;s17;s17;s23;s24;s25;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27723.inp" -scrdir="/scratch/" chk=000275202.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 000275202 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 16 16 16 14 12 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 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 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 0 0 2 0 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 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 R56 R57 R58 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 19 19 20 21 21 23 23 24 24 25 25 26 18 57 20 22 14 16 49 6 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 12 37 38 13 39 40 14 41 42 15 43 44 45 46 17 47 48 18 20 50 51 52 19 21 23 22 22 24 25 53 26 54 26 55 56 1.3871 0.9903 1.2027 1.2032 1.4917 1.3978 1.0273 1.5347 1.5347 1.1072 1.1072 1.5347 1.1072 1.1072 1.5347 1.1071 1.1071 1.5346 1.1074 1.1073 1.5347 1.1071 1.1071 1.5342 1.1077 1.1077 1.5345 1.1071 1.1071 1.5342 1.1092 1.1077 1.5352 1.1069 1.1069 1.1154 1.1148 1.5271 1.1076 1.1076 1.3675 1.5097 1.0957 1.0959 1.0959 1.4675 1.4131 1.4033 1.5539 1.4821 1.401 1.3974 1.09 1.3969 1.0939 1.399 1.0912 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A101 A102 A103 A104 A105 A106 18 14 14 16 6 6 6 7 7 27 5 5 5 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 7 7 7 11 11 35 8 8 8 12 12 37 9 9 9 13 13 39 10 10 10 14 14 41 11 11 11 15 15 43 4 4 4 12 12 45 13 13 13 17 17 47 4 4 18 15 15 15 50 50 51 1 1 16 18 18 21 2 2 16 19 19 22 3 3 20 19 19 25 21 21 26 23 23 26 24 24 25 1 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 57 16 49 49 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 15 43 44 43 44 44 12 45 46 45 46 46 17 47 48 47 48 48 18 20 20 50 51 52 51 52 52 16 19 19 21 23 23 16 22 22 22 24 24 20 21 21 25 53 53 26 54 54 26 55 55 25 56 56 110.2672 118.9247 114.0471 113.8589 111.4261 109.8977 109.8945 109.8482 109.8489 105.7705 111.3941 109.8376 109.8343 109.9144 109.9111 105.7975 111.4241 109.8873 109.8874 109.8495 109.8501 105.7884 111.3642 109.8439 109.8385 109.9216 109.9528 105.7686 111.4452 109.8864 109.8858 109.8491 109.8495 105.7688 111.2799 109.806 109.836 109.9315 109.9927 105.852 111.4325 109.8673 109.8671 109.8647 109.8648 105.7901 110.6302 109.9026 109.8 109.9803 110.5349 105.8868 111.4966 109.9639 109.9641 109.7774 109.7773 105.6988 109.8419 107.5886 111.4601 110.8178 111.0008 106.0247 111.7156 109.8574 109.8574 109.7036 109.7039 105.8332 127.9035 114.3699 117.6513 111.1909 111.6102 111.61 107.4198 107.4197 107.3608 118.4027 118.2136 123.3186 119.4989 121.3658 119.1346 122.859 122.4595 114.6739 119.9938 120.309 119.691 120.6769 125.3561 113.9663 120.1572 119.9073 119.9221 120.0358 119.3395 120.6247 120.5459 119.6528 119.8013 119.8009 120.0346 120.1644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 57 57 16 16 16 49 49 49 14 14 49 49 7 7 7 27 27 27 28 28 28 6 6 6 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 11 11 11 43 43 43 44 44 44 13 13 13 47 47 47 48 48 48 4 4 20 20 4 4 18 18 1 1 16 16 18 18 23 23 18 18 21 21 2 2 16 16 19 19 24 24 19 19 22 22 19 19 53 53 21 21 54 54 23 23 55 55 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 18 18 14 14 14 14 14 14 16 16 16 16 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 16 19 12 45 46 12 45 46 18 20 18 20 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 11 35 36 11 35 36 11 35 36 12 37 38 12 37 38 12 37 38 13 39 40 13 39 40 13 39 40 14 41 42 14 41 42 14 41 42 15 43 44 15 43 44 15 43 44 4 45 46 4 45 46 4 45 46 17 47 48 17 47 48 17 47 48 50 51 52 50 51 52 50 51 52 1 19 1 19 2 22 2 22 21 23 21 23 22 24 22 24 25 53 25 53 3 21 3 21 3 20 3 20 26 54 26 54 26 55 26 55 25 56 25 56 24 56 24 56 -142.209 40.6266 -169.2065 70.08 -45.7548 -30.3878 -151.1013 93.0639 -18.4329 164.8294 -157.3247 25.9376 179.9922 57.9706 -57.9925 57.9916 -64.0301 -179.9932 -58.0083 179.97 64.0069 179.9972 58.0034 -58.008 -57.9735 -179.9673 64.0212 57.9714 -64.0224 179.9661 179.9903 57.9753 -57.9588 -58.0324 179.9526 64.0185 58.0195 -63.9955 -179.9296 179.9948 57.9879 -57.9983 -57.9895 -179.9965 64.0174 57.9785 -64.0285 179.9854 -179.9831 -58.0378 57.9739 -58.013 63.9322 179.9439 58.0322 179.9775 -64.0108 179.9983 57.9934 -57.9967 -57.9733 -179.9782 64.0317 57.9704 -64.0345 179.9754 -179.9645 58.3939 -57.6949 58.163 -63.4786 -179.5674 -58.0123 -179.6539 64.2573 179.9961 -57.9998 57.992 -57.9975 64.0066 179.9984 57.9899 179.994 -64.0142 -177.8208 -59.0771 58.4588 -56.225 62.5187 -179.9453 60.3406 179.0843 -63.3797 -179.9965 -58.0122 58.0188 57.8918 179.8761 -64.0929 -57.8846 64.0997 -179.8692 -179.9922 -60.0627 60.0784 57.935 177.8646 -61.9943 -57.9193 62.0103 -177.8486 10.5443 -172.4461 -172.8106 4.1991 -33.0376 147.942 149.8681 -29.1523 -170.9188 8.7825 12.0662 -168.2325 -0.9079 178.1793 179.3841 -1.5287 -178.9214 2.4097 0.781 -177.8879 39.5851 -140.7092 -141.3901 38.3156 155.9811 -23.7086 -23.1118 157.1986 1.2539 -178.7795 -179.6561 0.3105 0.2421 -179.6814 178.9108 -1.0128 -0.2194 179.6573 179.8145 -0.3089 -0.5306 179.5929 179.3929 -0.4836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 329 342 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 57 57 57 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= 23871 NPrTT= 119955 LenC2= 14916 LenP2D= 45503. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 2.86D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 329 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00276 0.00300 0.00307 0.00307 0.00308 0.00309 0.00310 0.00313 0.00334 0.00395 0.00407 0.00449 0.00527 0.00776 0.01359 0.01451 0.01647 0.01765 0.01811 0.01981 0.01995 0.02046 0.02093 0.02102 0.02111 0.02113 0.02130 0.03407 0.03408 0.03410 0.03412 0.03417 0.03420 0.03449 0.03478 0.03537 0.03545 0.03584 0.04333 0.04455 0.04767 0.04769 0.04769 0.04770 0.04772 0.04772 0.04781 0.04792 0.04812 0.04818 0.05430 0.05480 0.05563 0.08250 0.08370 0.08402 0.08418 0.08420 0.08431 0.08434 0.08438 0.08439 0.08440 0.08912 0.12126 0.12244 0.12254 0.12273 0.12277 0.12283 0.12285 0.12287 0.12287 0.12435 0.12583 0.15579 0.15782 0.15996 0.15999 0.16000 0.16001 0.16008 0.16025 0.16044 0.21108 0.21807 0.21903 0.21908 0.21909 0.21909 0.21910 0.21910 0.21919 0.21974 0.22028 0.22212 0.22589 0.22837 0.24054 0.24616 0.24814 0.24961 0.24989 0.25274 0.25892 0.26326 0.28926 0.28953 0.28994 0.28995 0.28996 0.28998 0.29002 0.29011 0.29051 0.29247 0.29643 0.30565 0.31850 0.32214 0.32671 0.32687 0.32838 0.32845 0.32849 0.32858 0.32859 0.32879 0.32892 0.32901 0.32902 0.32904 0.32905 0.32909 0.32910 0.32912 0.32912 0.32920 0.32924 0.32929 0.32948 0.33066 0.34137 0.34151 0.34217 0.34366 0.34676 0.34800 0.34915 0.35441 0.37158 0.39852 0.41817 0.43346 0.44326 0.45447 0.45697 0.46157 0.46222 0.47709 0.49391 0.57438 0.82220 1.02072 RFO step: Lambda=-1.44034689D-08. 1 2 3 0.00208426 0.00000139 0.00000000 0.00000312 0.00000309 0.00000309 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 R56 R57 R58 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 A105 A106 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 D151 D152 D153 D154 D155 2.66708 1.87062 2.40299 2.38624 2.78380 2.60314 1.94141 2.92034 2.92018 2.09800 2.09806 2.92002 2.09801 2.09815 2.92045 2.09822 2.09814 2.92018 2.09772 2.09758 2.92048 2.09810 2.09812 2.91864 2.09738 2.09710 2.92052 2.09832 2.09826 2.91316 2.09725 2.09615 2.92139 2.09823 2.09823 2.09232 2.09057 2.91803 2.09629 2.09634 2.64275 2.80788 2.08945 2.09104 2.09104 2.77002 2.70956 2.68970 2.92144 2.80973 2.66686 2.67176 2.07349 2.66984 2.06944 2.67054 2.07020 2.06757 1.93271 2.25592 2.05691 1.96929 1.97866 1.90743 1.90636 1.90702 1.90659 1.85362 1.97658 1.90713 1.90634 1.90789 1.90762 1.85428 1.97792 1.90716 1.90747 1.90646 1.90692 1.85379 1.97678 1.90658 1.90714 1.90664 1.90825 1.85445 1.97869 1.90722 1.90654 1.90702 1.90674 1.85345 1.97145 1.90595 1.90719 1.90988 1.90946 1.85637 1.97875 1.90697 1.90717 1.90651 1.90666 1.85360 1.96029 1.90771 1.91082 1.90803 1.90939 1.86515 1.97826 1.90794 1.90829 1.90581 1.90597 1.85341 1.91414 1.92997 1.91985 1.91563 1.92152 1.86223 1.97220 1.90487 1.90472 1.91199 1.91219 1.85411 2.23465 1.97735 2.07083 1.94741 1.93663 1.93660 1.88143 1.88144 1.87753 2.05105 2.07826 2.15337 2.10608 2.12142 2.05567 2.09857 2.09784 2.08635 2.09051 2.10776 2.08479 2.08340 2.14556 2.05417 2.11102 2.11487 2.05666 2.10794 2.05649 2.11875 2.10680 2.08264 2.09368 2.07654 2.10397 2.10261 -2.77275 0.40177 -3.01351 1.15473 -0.89773 0.07431 -2.04063 2.19009 -0.09139 3.07933 3.10178 -0.01068 3.13886 1.00763 -1.01401 1.00712 -1.12412 3.13743 -1.01391 3.13804 1.11640 3.13299 1.00266 -1.01905 -1.01822 3.13463 1.11293 1.00271 -1.12762 3.13386 3.12686 0.99750 -1.02449 -1.02551 3.12831 1.10632 0.99727 -1.13210 3.12910 3.14106 1.00944 -1.01136 -1.01140 3.14016 1.11936 1.00961 -1.12201 3.14037 3.13379 -1.01995 1.00400 -1.02007 1.10938 3.13333 1.00257 3.13202 -1.12721 3.13753 1.00670 -1.01450 -1.01393 3.13843 1.11723 1.00688 -1.12395 3.13803 3.11795 0.99708 -1.04046 0.99071 -1.13016 3.11548 -1.03673 3.12559 1.08805 -3.14115 -1.01086 1.01128 -1.01007 1.12022 -3.14083 1.01059 3.14088 -1.12016 3.13994 -1.01968 1.02517 -1.02256 1.10101 -3.13733 1.01435 3.13792 -1.10042 3.14104 -1.01027 1.00901 1.00956 3.14144 -1.12246 -1.01010 1.12178 3.14106 -3.14123 -1.04280 1.04353 1.01408 3.11251 -1.08435 -1.01340 1.08504 -3.11183 -0.01624 3.09089 3.09486 -0.08119 0.00358 3.11384 -3.11187 -0.00161 -3.06354 0.07264 0.11302 -3.03398 -0.05492 3.10423 3.09188 -0.03216 -3.09936 0.08113 0.03698 -3.06572 0.01043 -3.12046 -3.09984 0.05245 3.12931 -0.02339 -0.02961 3.10087 0.00558 -3.14024 -3.11851 0.01885 -0.01536 3.13891 3.08859 -0.04032 0.01694 -3.13696 -3.12027 0.00902 -0.01216 -3.14146 3.11667 -0.01263 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 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-0.00207 -0.00198 0.00020 0.00030 -0.00035 -0.00028 -0.00030 -0.00029 -0.00022 -0.00024 -0.00029 -0.00022 -0.00024 0.00037 0.00032 0.00030 0.00030 0.00025 0.00023 0.00030 0.00025 0.00023 0.00053 0.00046 0.00045 0.00045 0.00038 0.00037 0.00047 0.00040 0.00040 -0.00024 -0.00020 -0.00020 -0.00020 -0.00016 -0.00016 -0.00018 -0.00014 -0.00013 -0.00010 -0.00006 -0.00006 -0.00004 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00034 0.00032 0.00029 0.00028 0.00026 0.00024 0.00028 0.00026 0.00024 0.00085 0.00087 0.00090 0.00079 0.00081 0.00084 0.00079 0.00080 0.00083 -0.00006 -0.00003 -0.00003 -0.00005 -0.00002 -0.00002 -0.00003 0.00000 0.00000 0.00043 0.00044 0.00046 0.00044 0.00045 0.00047 0.00042 0.00043 0.00045 0.00013 0.00013 0.00015 0.00010 0.00010 0.00012 0.00009 0.00009 0.00011 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00006 -0.00012 -0.00004 -0.00007 -0.00001 0.00001 0.00008 0.00016 0.00015 0.00009 0.00007 -0.00016 -0.00013 -0.00015 -0.00012 0.00014 0.00024 0.00013 0.00023 -0.00013 -0.00009 -0.00020 -0.00015 0.00024 0.00019 0.00021 0.00017 0.00002 -0.00002 0.00004 0.00001 -0.00003 -0.00001 -0.00014 -0.00012 0.00008 0.00009 0.00012 0.00013 -0.00007 -0.00008 -0.00009 -0.00010 2.66708 1.87064 2.40299 2.38618 2.78379 2.60316 1.94140 2.92034 2.92018 2.09800 2.09806 2.92002 2.09801 2.09815 2.92044 2.09822 2.09814 2.92017 2.09772 2.09758 2.92047 2.09810 2.09813 2.91863 2.09738 2.09710 2.92052 2.09832 2.09826 2.91318 2.09725 2.09615 2.92139 2.09823 2.09823 2.09227 2.09060 2.91804 2.09629 2.09634 2.64274 2.80781 2.08945 2.09104 2.09104 2.77002 2.70954 2.68974 2.92154 2.80975 2.66687 2.67174 2.07349 2.66983 2.06944 2.67056 2.07021 2.06757 1.93262 2.25579 2.05691 1.96932 1.97868 1.90738 1.90639 1.90699 1.90660 1.85363 1.97653 1.90710 1.90639 1.90788 1.90766 1.85429 1.97787 1.90720 1.90746 1.90650 1.90690 1.85380 1.97680 1.90660 1.90710 1.90668 1.90820 1.85447 1.97872 1.90718 1.90657 1.90700 1.90675 1.85345 1.97143 1.90600 1.90714 1.90990 1.90945 1.85637 1.97871 1.90699 1.90717 1.90654 1.90664 1.85361 1.96032 1.90772 1.91080 1.90800 1.90943 1.86513 1.97827 1.90795 1.90826 1.90582 1.90596 1.85342 1.91411 1.92998 1.91985 1.91564 1.92149 1.86226 1.97218 1.90488 1.90472 1.91200 1.91220 1.85412 2.23463 1.97736 2.07084 1.94741 1.93662 1.93658 1.88144 1.88145 1.87754 2.05109 2.07825 2.15334 2.10614 2.12137 2.05567 2.09855 2.09783 2.08638 2.09048 2.10777 2.08480 2.08340 2.14560 2.05414 2.11101 2.11482 2.05673 2.10793 2.05650 2.11875 2.10681 2.08264 2.09367 2.07654 2.10398 2.10260 -2.77246 0.40198 -3.01311 1.15512 -0.89738 0.07234 -2.04261 2.18807 -0.09347 3.07735 3.10198 -0.01039 3.13851 1.00735 -1.01432 1.00682 -1.12434 3.13718 -1.01421 3.13782 1.11615 3.13336 1.00298 -1.01875 -1.01792 3.13489 1.11315 1.00301 -1.12737 3.13408 3.12739 0.99796 -1.02404 -1.02507 3.12868 1.10669 0.99774 -1.13170 3.12949 3.14082 1.00925 -1.01156 -1.01161 3.14001 1.11920 1.00942 -1.12215 3.14024 3.13369 -1.02001 1.00395 -1.02011 1.10938 3.13333 1.00255 3.13203 -1.12719 3.13787 1.00702 -1.01421 -1.01365 3.13870 1.11747 1.00716 -1.12368 3.13827 3.11880 0.99795 -1.03957 0.99150 -1.12935 3.11632 -1.03594 3.12640 1.08888 -3.14122 -1.01090 1.01124 -1.01012 1.12020 -3.14085 1.01056 3.14088 -1.12016 3.14037 -1.01924 1.02563 -1.02212 1.10145 -3.13686 1.01478 3.13835 -1.09997 3.14117 -1.01014 1.00916 1.00967 3.14153 -1.12235 -1.01000 1.12186 3.14117 -3.14125 -1.04280 1.04351 1.01406 3.11251 -1.08436 -1.01343 1.08501 -3.11186 -0.01626 3.09095 3.09474 -0.08123 0.00351 3.11384 -3.11185 -0.00152 -3.06338 0.07280 0.11310 -3.03391 -0.05508 3.10410 3.09173 -0.03228 -3.09922 0.08138 0.03711 -3.06548 0.01030 -3.12055 -3.10004 0.05229 3.12955 -0.02320 -0.02940 3.10104 0.00560 -3.14026 -3.11846 0.01886 -0.01540 3.13890 3.08845 -0.04044 0.01702 -3.13687 -3.12015 0.00915 -0.01223 -3.14154 3.11658 -0.01273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.009378 0.002084 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.926692e-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 R56 R57 R58 1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 19 19 20 21 21 23 23 24 24 25 25 26 18 57 20 22 14 16 49 6 7 27 28 8 29 30 9 31 32 10 33 34 11 35 36 12 37 38 13 39 40 14 41 42 15 43 44 45 46 17 47 48 18 20 50 51 52 19 21 23 22 22 24 25 53 26 54 26 55 56 1.4114 0.9899 1.2716 1.2627 1.4731 1.3775 1.0274 1.5454 1.5453 1.1102 1.1102 1.5452 1.1102 1.1103 1.5454 1.1103 1.1103 1.5453 1.1101 1.11 1.5454 1.1103 1.1103 1.5445 1.1099 1.1097 1.5455 1.1104 1.1104 1.5416 1.1098 1.1092 1.5459 1.1103 1.1103 1.1072 1.1063 1.5442 1.1093 1.1093 1.3985 1.4859 1.1057 1.1065 1.1065 1.4658 1.4338 1.4233 1.546 1.4868 1.4112 1.4138 1.0972 1.4128 1.0951 1.4132 1.0955 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A101 A102 A103 A104 A105 A106 18 14 14 16 6 6 6 7 7 27 5 5 5 8 8 29 5 5 5 9 9 31 6 6 6 10 10 33 7 7 7 11 11 35 8 8 8 12 12 37 9 9 9 13 13 39 10 10 10 14 14 41 11 11 11 15 15 43 4 4 4 12 12 45 13 13 13 17 17 47 4 4 18 15 15 15 50 50 51 1 1 16 18 18 21 2 2 16 19 19 22 3 3 20 19 19 25 21 21 26 23 23 26 24 24 25 1 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 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 57 16 49 49 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 10 33 34 33 34 34 11 35 36 35 36 36 12 37 38 37 38 38 13 39 40 39 40 40 14 41 42 41 42 42 15 43 44 43 44 44 12 45 46 45 46 46 17 47 48 47 48 48 18 20 20 50 51 52 51 52 52 16 19 19 21 23 23 16 22 22 22 24 24 20 21 21 25 53 53 26 54 54 26 55 55 25 56 56 110.7363 129.2545 117.852 112.832 113.3688 109.2877 109.2263 109.2641 109.2395 106.2046 113.2495 109.2707 109.2254 109.3143 109.2988 106.2423 113.3267 109.2724 109.2899 109.2321 109.2587 106.2146 113.2612 109.2391 109.2712 109.2427 109.3345 106.2524 113.3708 109.2757 109.2367 109.2641 109.2482 106.1947 112.9557 109.2031 109.2737 109.4282 109.4039 106.3619 113.3742 109.2614 109.2727 109.2352 109.2435 106.2037 112.3165 109.304 109.4822 109.322 109.4001 106.8651 113.3461 109.3171 109.3368 109.1947 109.2043 106.1926 109.6722 110.579 109.9993 109.7574 110.095 106.6979 112.999 109.1408 109.1323 109.549 109.5607 106.2326 128.036 113.294 118.65 111.5786 110.9609 110.9589 107.7978 107.7984 107.5748 117.5165 119.0757 123.3789 120.6697 121.5482 117.7814 120.239 120.1973 119.5392 119.7773 120.7656 119.4496 119.3702 122.9316 117.6952 120.9525 121.1734 117.8381 120.7762 117.8281 121.3952 120.7105 119.3263 119.9593 118.9772 120.5483 120.4706 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 57 57 16 16 16 49 49 49 14 14 49 49 7 7 7 27 27 27 28 28 28 6 6 6 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 6 6 6 33 33 33 34 34 34 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 9 9 9 39 39 39 40 40 40 10 10 10 41 41 41 42 42 42 11 11 11 43 43 43 44 44 44 13 13 13 47 47 47 48 48 48 4 4 20 20 4 4 18 18 1 1 16 16 18 18 23 23 18 18 21 21 2 2 16 16 19 19 24 24 19 19 22 22 19 19 53 53 21 21 54 54 23 23 55 1 1 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 18 18 14 14 14 14 14 14 16 16 16 16 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 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 16 19 12 45 46 12 45 46 18 20 18 20 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 10 33 34 10 33 34 10 33 34 11 35 36 11 35 36 11 35 36 12 37 38 12 37 38 12 37 38 13 39 40 13 39 40 13 39 40 14 41 42 14 41 42 14 41 42 15 43 44 15 43 44 15 43 44 4 45 46 4 45 46 4 45 46 17 47 48 17 47 48 17 47 48 50 51 52 50 51 52 50 51 52 1 19 1 19 2 22 2 22 21 23 21 23 22 24 22 24 25 53 25 53 3 21 3 21 3 20 3 20 26 54 26 54 26 55 26 55 25 56 25 56 24 56 24 -158.8666 23.0197 -172.6615 66.1612 -51.4362 4.2579 -116.9195 125.4831 -5.2365 176.4326 177.7188 -0.6121 179.8435 57.7329 -58.0987 57.7035 -64.4071 179.7613 -58.0929 179.7965 63.9649 179.5071 57.4482 -58.3871 -58.3398 179.6013 63.766 57.4509 -64.608 179.5567 179.1561 57.1525 -58.699 -58.7576 179.2388 63.3873 57.1393 -64.8643 179.2841 179.9695 57.8369 -57.9468 -57.9492 179.9182 64.1345 57.8463 -64.2863 179.93 179.5529 -58.4389 57.5251 -58.4455 63.5627 179.5267 57.4433 179.4515 -64.5845 179.7672 57.6799 -58.1266 -58.0937 179.819 64.0125 57.6899 -64.3974 179.7961 178.6454 57.1286 -59.6143 56.7636 -64.7531 178.504 -59.4 179.0833 62.3404 -179.9748 -57.9183 57.9419 -57.873 64.1836 -179.9563 57.9028 179.9593 -64.1806 179.9053 -58.4234 58.7377 -58.5883 63.083 -179.7559 58.1181 179.7894 -63.0495 179.9685 -57.8841 57.8123 57.8437 179.9911 -64.3125 -57.8744 64.273 179.9694 -179.9794 -59.7478 59.7896 58.1022 178.3338 -62.1288 -58.0635 62.168 -178.2945 -0.9305 177.0952 177.3225 -4.6518 0.205 178.41 -178.297 -0.092 -175.5281 4.1622 6.4754 -173.8343 -3.1468 177.8592 177.1515 -1.8424 -177.5803 4.6486 2.1186 -175.6525 0.5977 -178.7892 -177.608 3.005 179.2963 -1.3402 -1.6965 177.667 0.3199 -179.9225 -178.6773 1.0803 -0.8803 179.8463 176.9631 -2.3102 0.9704 -179.7345 -178.7785 0.5166 -0.6966 -179.9923 178.5722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1.9210 -5.3287 -0.4454 5.6819 -161.5141 -161.1625 -159.9331 32.6367 -0.7292 2.0008 -0.6442 -0.2926 0.9368 32.6367 -0.7292 2.0008 -355.8611 -57.5651 -15.2444 -56.0582 -196.4203 19.6660 -41.8974 3.7783 -11.4588 -6.2331 -41298.7875 -1789.4574 -301.1565 1133.1641 -199.1844 359.9863 -15.1003 75.2375 3.8459 -7338.2792 -7061.1895 -362.8328 31.5804 22.2970 -21.6444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 326.24029999999976 AuxInfo=1/0/N:17,15,13,11,9,7,5,6,8,10,25,26,12,23,24,14,19,21,16,18,22,20,4,1,3,2/CRV:11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:57OO1O1NCCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s4s12;s13;s4;s15;s1s16;s18;s2s16;s19;s3s20s21;s19;s21;s23;s24s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s17;s17;s17;s23;s24;s25;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7705554 0.0319433 0.0307622 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= 274 276 277 281 282 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 23871 NPrTT= 119955 LenC2= 14686 LenP2D= 44800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.36D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 273 273 274 275 276 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1135.22175377160 -1135.42565926661 -0.203905495004 -1135.59969644342 -0.174037176812 -1133.61413226513 1.985564178290 -1135.56220100465 -1.948068739522 -1135.76855959905 -0.206358594402 -1135.81718071188 -0.048621112831 -1135.82289759304 -0.005716881155 -1135.82383047804 -0.000932884996 -1135.82427964240 -0.000449164361 -1135.82429745493 -0.000017812536 -1135.82430022242 -0.000002767486 -1135.82465413736 -0.000353914939 -1135.82465858637 -0.000004449012 -1135.82465773628 0.000000850091 -1135.82465865303 -0.000000916753 -1135.82465868479 -0.000000031754 -1135.82465868740 -0.000000002613 -1135.82465868755 -0.000000000156 -1135.82465868755 0.000000000008 -1135.82465869 20 1.131104261393e+03 -6.721346448618e+03 2.416110841117e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333580 IEndB= 333580 NGot= 402653184 MDV= 402440251 LenX= 402440251 LenY= 402336126 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. 7.55782374e-01 -2.09647471e+00 -1.75221195e-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 51 52 53 54 55 56 57 8 8 8 7 6 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 0.007335814 -0.022611155 -0.005341262 0.021053187 0.077687366 0.037133235 -0.050849100 0.061329139 -0.030997110 0.000321085 -0.016537338 0.015307371 -0.000504680 -0.006711767 -0.000078439 0.000399161 0.006637092 0.000093532 0.000554541 0.006862013 0.000075511 -0.000663990 -0.006063765 -0.000142341 -0.000432791 -0.006717695 -0.000064736 -0.000309323 0.004835532 0.000503551 0.000671901 0.006556489 0.000068896 -0.004437775 -0.002744408 -0.003152119 0.000821727 -0.006216274 -0.000045806 0.002465515 0.004122104 -0.007094835 0.001077496 0.000544974 0.000005020 0.000827916 0.031077459 -0.007362064 0.005609986 -0.002595379 0.000027457 -0.013853737 -0.002363408 -0.001626333 0.014601357 0.007792069 0.004665800 -0.014028064 -0.080138378 -0.035422530 -0.009620186 0.005743015 -0.003713487 0.049424997 -0.054706426 0.032702136 0.006973731 -0.006949058 -0.000601103 -0.004810828 0.008868820 -0.002447474 -0.003441389 -0.011142910 0.000202883 -0.012927371 -0.004286668 0.000550224 -0.000069847 -0.000036264 0.002020899 -0.000036801 0.000013127 -0.002021537 -0.000017523 -0.000023750 0.002020912 0.000010811 0.000022376 -0.002026877 0.000020878 -0.000029292 -0.002078622 -0.000008691 -0.000071216 0.002079878 -0.000101545 -0.000149145 -0.001859010 -0.000086641 -0.000138065 0.001948764 -0.000076420 0.000010876 0.002050892 -0.000045286 0.000062384 -0.002060500 -0.000005787 0.000397675 -0.001547845 0.000126284 0.000154016 0.001604042 0.000053920 -0.000063954 -0.002082736 0.000024217 -0.000109119 0.002086633 -0.000642434 -0.001275331 -0.000762381 -0.000395343 -0.000257899 0.002704358 -0.000003607 0.000145839 -0.002246659 -0.000037879 0.000091074 0.002238157 0.004053875 0.005298684 0.006375965 0.001370567 0.005094273 -0.002632378 -0.000851081 0.000033920 0.001237837 -0.000842582 0.000061934 -0.001250780 -0.002509910 0.002799716 -0.002295348 0.006123921 -0.003741304 0.000012208 -0.000188252 0.003861502 -0.005677668 -0.000298081 0.003731703 0.005756964 0.001748178 -0.003371295 0.001428911 0.000430143 0.001609806 -0.000088003 -0.000771999 -0.002809152 0.000387788 -0.003625926 -0.001223402 0.000574498 0.000393664 -0.002361158 0.000855662 0.080138378 0.014042199 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1135.85443164655 -1135.85444845689 -0.000016810344 -1135.85443924350 0.000009213394 -1135.85444680557 -0.000007562067 -1135.85488974891 -0.000442943343 -1135.85489159943 -0.000001850518 -1135.85487162655 0.000019972882 -1135.85489226054 -0.000020633990 -1135.85489363933 -0.000001378789 -1135.85489364005 -0.000000000721 -1135.85489364042 -0.000000000378 -1135.85489364050 -0.000000000072 -1135.85489364051 -0.000000000012 -1135.85489364 13 1.130009962216e+03 -6.662903569658e+03 2.387521741365e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333580 IEndB= 333580 NGot= 402653184 MDV= 402440251 LenX= 402440251 LenY= 402336126 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-9.933213 -9.930910 -9.927526 -9.923906 -9.900293 -9.895570 -9.890307 -9.887742 -9.885770 -9.885450 -9.884735 -9.883833 -9.883329 -9.882835 -9.877199 -0.990327 -0.975104 -0.950762 -0.859078 -0.808868 -0.750310 -0.733730 -0.723472 -0.709255 -0.708074 -0.691182 -0.674003 -0.650662 -0.640723 -0.621201 -0.590426 -0.579183 -0.568261 -0.551690 -0.538583 -0.527732 -0.515235 -0.513390 -0.508404 -0.505768 -0.486475 -0.475196 -0.448324 -0.436687 -0.433531 -0.424889 -0.420067 -0.413506 -0.407023 -0.405693 -0.401972 -0.390396 -0.379816 -0.377088 -0.372780 -0.370603 -0.367533 -0.364183 -0.362763 -0.352376 -0.348745 -0.343066 -0.339793 -0.332231 -0.328809 -0.324920 -0.321922 -0.318185 -0.312208 -0.302948 -0.299135 -0.291716 -0.285986 -0.285255 -0.280652 -0.276835 -0.274643 -0.272102 -0.271377 -0.269292 -0.255356 -0.251741 -0.249911 -0.238333 -0.207721 -0.168733 -0.147593 -0.076030 -0.046940 -0.007904 0.011670 0.042562 0.068429 0.077827 0.083695 0.085827 0.091282 0.095719 0.096943 0.101739 0.108650 0.113551 0.117916 0.120434 0.123429 0.125989 0.134207 0.134610 0.143885 0.146464 0.148226 0.150100 0.153647 0.158251 0.162642 0.165246 0.167904 0.168043 0.176453 0.180748 0.183330 0.186452 0.186695 0.191954 0.193447 0.194311 0.196301 0.199757 0.200526 0.205783 0.206436 0.210824 0.223549 0.227698 0.229192 0.233097 0.234524 0.239772 0.240495 0.246038 0.247521 0.253388 0.256420 0.258440 0.269619 0.270745 0.276333 0.280979 0.285901 0.288680 0.291442 0.294517 0.299397 0.304240 0.307286 0.309621 0.310666 0.314799 0.319289 0.320403 0.323411 0.326504 0.333243 0.339922 0.341666 0.349195 0.352194 0.357477 0.358705 0.364409 0.366315 0.370024 0.381981 0.385060 0.386175 0.394915 0.396928 0.399819 0.408884 0.414739 0.418496 0.424802 0.427361 0.430345 0.437484 0.455967 0.460967 0.461151 0.463907 0.482366 0.488143 0.490632 0.497678 0.499025 0.507877 0.511943 0.516978 0.524596 0.526745 0.535787 0.546562 0.548440 0.553015 0.555229 0.563470 0.567930 0.571341 0.592271 0.608531 0.618940 0.620465 0.632696 0.672924 0.678509 0.704531 0.715715 0.722126 0.733303 0.745785 0.764824 0.793454 0.810262 0.833534 0.838468 0.847577 0.851901 0.855738 0.879390 0.884352 0.890574 0.909760 0.922846 0.925960 0.944028 0.951247 0.960638 0.961769 0.965991 0.969048 0.977325 0.990000 0.993778 0.997571 1.005479 1.018986 1.023079 1.025884 1.046187 1.058777 1.069469 1.077556 1.086643 1.093299 1.103983 1.106516 1.113122 1.115427 1.124345 1.138310 1.147238 1.150496 1.157745 1.163504 1.171997 1.174681 1.178665 1.179908 1.185279 1.192304 1.205281 1.221323 1.243535 1.263630 1.285053 1.319241 1.326687 1.359091 1.422683 1.455157 1.482719 1.530665 1.573426 1.643592 1.682828 1.770363 22.225158 22.455903 22.484356 22.525043 22.555153 22.558314 22.562412 22.568512 22.586869 22.608893 22.623622 22.630347 22.649100 22.664795 22.666863 22.676852 22.681657 22.686657 22.692639 22.694829 22.732801 22.770486 31.535384 41.492534 41.531385 41.554622 29.116847 29.116630 29.116990 22.046039 15.954131 15.953928 15.955531 15.953965 15.953324 15.955665 15.952080 15.954603 15.958774 15.954081 15.955644 15.957374 15.958121 15.958079 15.958087 15.958112 15.958936 15.958116 15.958176 15.958162 15.958199 15.957729 2.554181 2.538881 2.711913 1.959014 1.547310 1.570967 1.355579 1.356179 1.616128 1.472084 1.505428 1.511712 1.480080 1.811495 1.466085 1.508216 1.552449 1.601812 1.492961 1.615078 1.398091 1.189491 1.420007 1.228743 1.247744 1.609453 1.540301 1.602577 0.858860 1.475574 0.843815 1.505116 0.975077 1.304803 1.041488 1.615550 0.948713 1.125203 2.171287 1.527902 1.202408 1.281399 1.798454 1.240635 1.176822 1.315678 1.459997 1.202910 1.514559 1.369940 1.437498 1.579696 1.154185 1.679944 1.363186 1.133702 1.254432 1.427202 1.097851 1.187347 1.049178 1.168064 1.528718 1.261045 1.007093 1.340427 1.563555 1.347554 2.477001 2.354288 1.735539 2.001839 1.579498 1.637890 1.940202 1.668664 1.879642 1.436067 1.084005 0.986287 1.003295 0.956878 1.283259 1.036392 1.531801 1.227125 1.301968 1.309177 1.340603 1.533768 1.596714 1.387575 1.260964 1.131001 1.321618 1.253959 1.074111 1.287714 1.381315 1.290503 1.520172 1.166850 1.287769 1.395957 0.820544 1.826201 1.473696 1.212339 1.415138 1.136783 1.351391 1.128730 1.245926 1.136374 1.247574 1.446979 1.346715 1.166781 1.711750 1.586640 1.657984 1.590051 1.342392 1.361272 1.512696 1.692355 1.703835 1.694009 1.658758 1.368402 1.479963 1.517477 1.257893 1.660592 1.885244 1.450580 1.425888 1.616363 1.203257 1.163817 1.228011 1.224986 1.754048 1.377259 2.039760 1.498810 1.603329 1.435297 1.828470 1.422097 2.273861 1.711330 1.508495 1.552338 1.660011 1.628664 1.869847 1.551326 1.690675 1.571093 1.764053 1.938622 1.765129 1.958530 1.722960 2.366001 1.654775 2.062103 2.383495 2.197648 2.329010 2.086191 1.811589 2.079211 2.479762 2.290628 1.690206 2.809948 2.604623 2.858225 2.876422 2.724100 1.598914 2.305373 2.502625 1.260265 1.665047 1.973102 1.196415 2.032799 2.151098 1.911626 2.159024 3.384479 2.182363 2.101028 2.343203 2.623037 2.748173 2.222755 2.361634 2.209377 2.288573 2.507669 2.456374 2.311342 2.416947 3.006228 2.505664 2.521232 2.563398 2.914674 2.468435 2.874720 2.833666 2.941825 2.877732 3.033702 3.084114 2.831456 3.128451 2.939089 2.602731 2.889187 3.085570 3.003787 3.107006 3.026598 2.418163 2.897486 3.072616 2.983417 2.640330 2.505875 2.690054 2.718300 2.585257 2.632641 2.860650 2.708029 2.762243 2.796175 2.702334 2.548131 2.598926 2.807008 2.697772 2.756490 2.725809 2.590053 2.601647 2.567964 2.633747 2.633484 2.681149 2.684305 3.059623 2.739354 2.750471 2.821855 2.871507 2.751687 2.881346 2.926007 3.153314 3.390509 2.935352 5.105796 5.153645 5.162488 57.417882 57.410989 57.416416 57.415663 57.411895 57.407889 57.408727 57.413201 57.413187 57.408867 57.392717 57.402720 57.394827 57.385765 57.401539 57.379365 57.394973 57.375032 57.374738 57.371188 57.391788 57.379903 80.069960 105.846656 105.843302 105.840916 1.130009962216D+03 PT11822.400S 2018-04-26T07:00:44.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13226 0.85949 0.94369 0.90007 1.19336 1.06562 1.21322 0.41572 0.28393 0.43761 1.13247 0.85917 0.97818 0.84804 1.31574 1.09644 0.98585 0.39828 0.22142 0.29061 1.13247 0.85916 0.97986 0.84291 1.20805 1.21041 0.97666 0.31985 0.27362 0.30187 1.15924 0.83102 0.82655 0.77963 0.93059 0.98033 1.16629 0.09038 0.16510 0.43899 1.17429 0.81420 0.72379 0.61236 0.86701 0.87956 0.91487 0.05139 0.14036 0.21817 1.17429 0.81419 0.72366 0.61299 0.86771 0.87898 0.91483 0.05239 0.14050 0.21667 1.17429 0.81420 0.72391 0.61162 0.86785 0.87905 0.91435 0.05169 0.14120 0.21703 1.17429 0.81420 0.72370 0.61439 0.86539 0.88018 0.91627 0.04812 0.13831 0.21527 1.17429 0.81420 0.72394 0.61155 0.86733 0.87930 0.91456 0.05104 0.14047 0.21567 1.17428 0.81421 0.72357 0.61311 0.86482 0.87930 0.91846 0.04924 0.13552 0.20827 1.17429 0.81420 0.72430 0.61041 0.86777 0.87918 0.91444 0.04708 0.14140 0.20900 1.17427 0.81417 0.72056 0.63760 0.86578 0.88298 0.92092 0.07427 0.15563 0.19421 1.17430 0.81422 0.72531 0.60510 0.86635 0.87865 0.91462 0.04212 0.13538 0.20422 1.17434 0.81418 0.73265 0.63721 0.80440 0.86358 0.95265 0.02720 0.07764 0.24345 1.17429 0.81427 0.72485 0.59913 0.86129 0.88225 0.91648 0.04479 0.14264 0.20008 1.17428 0.81394 0.75427 0.35785 0.85121 0.92453 0.83277 -0.04738 -0.00642 0.20957 1.17423 0.81433 0.72648 0.67258 0.88859 0.90861 0.92148 0.16333 0.20521 0.23526 1.17427 0.81391 0.75746 0.32583 0.85271 0.84898 0.88194 0.04275 -0.00691 0.24271 1.17431 0.81375 0.75333 0.44674 0.90947 0.93818 0.77842 -0.14535 -0.17213 0.20887 1.17452 0.81368 0.78772 0.40057 0.92803 0.83994 0.73883 0.16209 0.11721 0.12810 1.17426 0.81379 0.74977 0.45596 0.92973 0.90403 0.81115 -0.12247 -0.17851 0.21158 1.17451 0.81368 0.78943 0.38300 0.88037 0.91071 0.72445 0.17779 0.13242 0.14747 1.17430 0.81404 0.74768 0.53068 0.93736 0.92550 0.78161 0.14249 0.10466 0.25672 1.17438 0.81395 0.75683 0.55125 0.93874 0.94653 0.73157 0.11217 0.13171 0.21609 1.17441 0.81409 0.75827 0.52692 0.92497 0.94777 0.73872 -0.01633 0.14179 0.22624 1.17436 0.81414 0.75393 0.51764 0.94525 0.91495 0.76907 0.13869 -0.02826 0.24024 0.51540 0.28514 0.51541 0.28517 0.51537 0.28542 0.51541 0.28584 0.51551 0.28630 0.51549 0.28611 0.51506 0.28517 0.51517 0.28544 0.51537 0.28703 0.51537 0.28711 0.51451 0.28786 0.51460 0.28524 0.51527 0.29024 0.51526 0.29014 0.51237 0.27231 0.51428 0.28886 0.51507 0.29300 0.51506 0.29295 0.51084 0.27330 0.51061 0.26290 0.51510 0.28839 0.51511 0.28845 0.49351 0.19769 0.51580 0.26625 0.51517 0.27167 0.51517 0.27163 0.51824 0.24001 0.51252 0.20951 0.51765 0.24518 0.51748 0.24042 0.47990 0.16041 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 55 56 57 O O O N C 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 -0.444968 -0.126196 -0.104866 -0.368119 -0.395977 -0.396224 -0.395186 -0.390123 -0.392351 -0.380784 -0.382076 -0.440382 -0.360263 -0.327304 -0.360073 0.135368 -0.710117 0.066356 0.294402 -0.090694 0.250716 -0.133834 -0.415032 -0.373232 -0.236838 -0.240016 0.199456 0.199429 0.199205 0.198756 0.198191 0.198398 0.199776 0.199388 0.197608 0.197522 0.197625 0.200160 0.194492 0.194606 0.215318 0.196860 0.191935 0.191991 0.215861 0.226490 0.196511 0.196440 0.308800 0.217951 0.213156 0.213201 0.241745 0.277975 0.237171 0.242103 0.359694 0.00000 -9.99632 -9.98520 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0.14646 0.14823 0.15010 0.15365 0.15825 0.16264 0.16525 0.16790 0.16804 0.17645 0.18075 0.18333 0.18645 0.18670 0.19195 0.19345 0.19431 0.19630 0.19976 0.20053 0.20578 0.20644 0.21082 0.22355 0.22770 0.22919 0.23310 0.23452 0.23977 0.24049 0.24604 0.24752 0.25339 0.25642 0.25844 0.26962 0.27075 0.27633 0.28098 0.28590 0.28868 0.29144 0.29452 0.29940 0.30424 0.30729 0.30962 0.31067 0.31480 0.31929 0.32040 0.32341 0.32650 0.33324 0.33992 0.34167 0.34920 0.35219 0.35748 0.35871 0.36441 0.36631 0.37002 0.38198 0.38506 0.38618 0.39491 0.39693 0.39982 0.40888 0.41474 0.41850 0.42480 0.42736 0.43034 0.43748 0.45597 0.46097 0.46115 0.46391 0.48237 0.48814 0.49063 0.49768 0.49903 0.50788 0.51194 0.51698 0.52460 0.52675 0.53579 0.54656 0.54844 0.55301 0.55523 0.56347 0.56793 0.57134 0.59227 0.60853 0.61894 0.62046 0.63270 0.67292 0.67851 0.70453 0.71571 0.72213 0.73330 0.74579 0.76482 0.79345 0.81026 0.83353 0.83847 0.84758 0.85190 0.85574 0.87939 0.88435 0.89057 0.90976 0.92285 0.92596 0.94403 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 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291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13230 0.85946 0.94606 0.90647 1.17319 1.00811 1.27345 0.40358 0.23698 0.48907 1.13257 0.85910 0.97963 0.87665 1.28979 1.10934 0.95234 0.39447 0.24136 0.34887 1.13258 0.85907 0.98373 0.86575 1.25937 1.16631 0.92337 0.34574 0.26709 0.32968 1.15907 0.83123 0.81281 0.74588 0.94022 0.99096 1.19061 0.09047 0.18940 0.47544 1.17431 0.81421 0.72338 0.61966 0.85873 0.87784 0.91473 0.04956 0.14255 0.21066 1.17431 0.81421 0.72326 0.62017 0.85929 0.87754 0.91455 0.05038 0.14312 0.20884 1.17431 0.81421 0.72348 0.61899 0.85944 0.87745 0.91404 0.04997 0.14353 0.20967 1.17431 0.81421 0.72330 0.62128 0.85744 0.87836 0.91637 0.04671 0.14077 0.20783 1.17431 0.81421 0.72355 0.61879 0.85899 0.87757 0.91432 0.04910 0.14305 0.20816 1.17430 0.81422 0.72304 0.62041 0.85693 0.87856 0.91836 0.04533 0.13985 0.19719 1.17431 0.81422 0.72385 0.61783 0.85968 0.87736 0.91384 0.04660 0.14392 0.20132 1.17428 0.81419 0.72101 0.64014 0.85841 0.88060 0.92289 0.06932 0.15523 0.21428 1.17432 0.81423 0.72486 0.61191 0.85852 0.87678 0.91378 0.04038 0.13873 0.19995 1.17432 0.81424 0.73324 0.62006 0.79924 0.87273 0.95922 0.03395 0.08495 0.22381 1.17431 0.81428 0.72448 0.60702 0.85286 0.87943 0.91621 0.04654 0.14356 0.19801 1.17429 0.81399 0.75612 0.32966 0.85167 0.92450 0.82963 -0.03794 -0.06753 0.21794 1.17427 0.81436 0.72498 0.68415 0.88203 0.90064 0.91576 0.16566 0.20116 0.23351 1.17434 0.81391 0.75800 0.36335 0.87024 0.81357 0.86712 0.04779 0.05397 0.22537 1.17433 0.81379 0.75129 0.46807 0.90188 0.93122 0.77672 -0.25441 -0.23813 0.21052 1.17455 0.81370 0.78249 0.41764 0.91429 0.86463 0.70845 0.21041 0.09536 0.18659 1.17429 0.81381 0.74792 0.48192 0.92196 0.89445 0.81001 -0.12766 -0.27325 0.23474 1.17459 0.81366 0.78792 0.41472 0.90164 0.89457 0.67972 0.27652 0.09064 0.18028 1.17433 0.81407 0.74593 0.54862 0.92193 0.91740 0.78648 0.13177 0.09449 0.27143 1.17440 0.81397 0.75752 0.56963 0.92825 0.95617 0.71854 0.09035 0.16007 0.20938 1.17444 0.81410 0.75889 0.53772 0.91668 0.94504 0.73103 0.01255 0.12176 0.22958 1.17438 0.81417 0.75263 0.53512 0.94180 0.90708 0.76407 0.14685 -0.03374 0.24644 0.51384 0.29143 0.51383 0.29214 0.51383 0.29202 0.51383 0.29311 0.51389 0.29337 0.51389 0.29273 0.51365 0.29229 0.51367 0.29088 0.51378 0.29366 0.51378 0.29407 0.51346 0.29285 0.51350 0.29019 0.51368 0.29721 0.51369 0.29686 0.51279 0.27783 0.51260 0.27320 0.51354 0.29867 0.51354 0.29851 0.51457 0.26650 0.51383 0.26052 0.51421 0.29110 0.51420 0.29122 0.48406 0.17274 0.51142 0.27361 0.51095 0.27931 0.51095 0.27927 0.51738 0.27534 0.51019 0.19769 0.51545 0.24999 0.51468 0.24261 0.48031 0.15640 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 55 56 57 O O O N C 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 -0.428655 -0.184113 -0.132698 -0.426083 -0.385628 -0.385671 -0.385089 -0.380581 -0.382049 -0.368187 -0.372929 -0.450367 -0.353467 -0.315754 -0.356706 0.207690 -0.696509 0.012330 0.464708 -0.168107 0.321805 -0.214274 -0.406448 -0.378288 -0.241812 -0.248801 0.194721 0.194032 0.194147 0.193058 0.192747 0.193377 0.194059 0.195449 0.192561 0.192154 0.193680 0.196312 0.189110 0.189450 0.209377 0.214192 0.187785 0.187952 0.218929 0.225650 0.194692 0.194584 0.343200 0.214965 0.209739 0.209788 0.207286 0.292122 0.234561 0.242711 0.363289 0.00000 5.74121770e-01 -2.51189720e+00 -2.14635984e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4593 -6.3846 -0.5456 6.5719 -153.8994 -165.1323 -158.4714 37.6081 1.1370 0.8115 5.2683 -5.9646 0.6963 37.6081 1.1370 0.8115 -387.3620 -84.0283 -12.4501 -46.9875 -228.8243 0.5052 -44.7383 10.8896 -9.9770 -1.1059 -42520.1817 -1793.0765 -259.0038 1189.6970 -35.3717 393.0325 4.9982 95.5643 7.9407 -7726.2635 -7359.0805 -328.5370 -26.8301 44.8476 -84.1820 0 -1135.8548936 4.318E-9 8.969E-6 3.9168573,-4.4345202,0.5176629,27.9606685,0.8453541,0.6032989 C01 [X(C22H31N1O3)] 0.5741218 -2.5118972 -0.214636 @ 0.000005041 -0.000007460 0.000017060 0.000009977 0.000015724 -0.000014936 0.000018495 -0.000019108 -0.000011965 0.000009820 0.000024330 -0.000034047 0.000000735 0.000002629 -0.000002379 0.000001435 -0.000004616 0.000002553 -0.000001258 -0.000004367 0.000004001 -0.000002508 0.000003517 -0.000000417 0.000001431 0.000002207 -0.000003536 -0.000002061 0.000004757 -0.000003748 -0.000002101 -0.000004595 0.000004614 0.000011812 -0.000003182 0.000013064 0.000001371 0.000003344 -0.000003512 -0.000017850 -0.000014124 0.000022678 -0.000003047 -0.000007378 0.000005821 -0.000010481 0.000016032 0.000016600 0.000007545 0.000002647 -0.000001950 -0.000008660 -0.000007359 -0.000007181 0.000017603 0.000025238 -0.000000917 0.000012672 -0.000033110 -0.000006151 -0.000009997 -0.000002966 0.000002726 -0.000030761 0.000022543 -0.000004779 -0.000017081 -0.000018904 0.000010134 -0.000000257 0.000001253 -0.000002902 0.000012552 0.000006512 0.000007734 -0.000003865 0.000006754 0.000007774 -0.000001407 0.000002293 -0.000006141 0.000001893 -0.000004705 -0.000007145 0.000001074 0.000005028 0.000002633 -0.000001301 -0.000004781 0.000003781 -0.000000750 -0.000005549 0.000004422 0.000001145 0.000004617 0.000002872 0.000001947 -0.000005021 -0.000007962 -0.000000221 0.000001665 -0.000007129 -0.000000895 0.000002167 -0.000005359 0.000000899 -0.000005051 -0.000006148 -0.000001009 -0.000006044 0.000002918 0.000001703 0.000004031 0.000002183 -0.000000035 -0.000005166 0.000004816 0.000000407 0.000003877 0.000003529 -0.000001388 -0.000000507 -0.000011867 0.000002305 0.000004533 -0.000011169 0.000000183 -0.000005469 -0.000004826 -0.000000407 0.000001281 -0.000004434 0.000011670 -0.000005345 -0.000001459 -0.000005699 0.000013722 -0.000005303 -0.000000259 0.000003300 0.000004498 0.000000469 -0.000004133 0.000005229 0.000000335 -0.000011047 -0.000009423 -0.000002660 -0.000001012 0.000002103 -0.000001946 -0.000006569 -0.000003275 -0.000001357 0.000001373 -0.000004886 0.000001743 0.000006953 0.000016866 0.000000567 0.000002467 -0.000003040 -0.000001904 0.000002757 0.000015769 0.000000154 0.000002320 0.000004219 -0.000005818 -0.000002304 0.000007391 326.24029999999976 AuxInfo=1/0/N:17,15,13,11,9,7,5,6,8,10,25,26,12,23,24,14,19,21,16,18,22,20,4,1,3,2/CRV:11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:57OO1O1NCCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s4s12;s13;s4;s15;s1s16;s18;s2s16;s19;s3s20s21;s19;s21;s23;s24s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s17;s17;s17;s23;s24;s25;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000275202 EM64L-G09RevD.01 26-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C22H31NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.24029999999976 0 1 AuxInfo=1/0/N:17,15,13,11,9,7,5,6,8,10,25,26,12,23,24,14,19,21,16,18,22,20,4,1,3,2/CRV:11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:57OO1O1NCCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s4s12;s13;s4;s15;s1s16;s18;s2s16;s19;s3s20s21;s19;s21;s23;s24s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s17;s17;s17;s23;s24;s25;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28821.inp" -scrdir="/scratch/" chk=000275202-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 000275202 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 16 16 16 14 12 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 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 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 0 0 2 0 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 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| 0.000036 0.000010 0.016797 0.004047 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.924345e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2009.5169799619 322 748 322 97 97 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 57 57 57 1.00e+00 60 F C22H31NO3 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 0 0 0 326.24029999999976 AuxInfo=1/0/N:17,15,13,11,9,7,5,6,8,10,25,26,12,23,24,14,19,21,16,18,22,20,4,1,3,2/CRV:11.3,12.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:57OO1O1NCCCCCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s4s12;s13;s4;s15;s1s16;s18;s2s16;s19;s3s20s21;s19;s21;s23;s24s25;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s4;s17;s17;s17;s23;s24;s25;s26;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7705555 0.0319433 0.0307622 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= 23871 NPrTT= 119955 LenC2= 14686 LenP2D= 44800. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 1.36D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 273 273 274 275 277 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1135.26922273078 -1135.45144648138 -0.182223750594 -1135.36484583751 0.086600643866 -1134.18904844993 1.175797387581 -1134.18948307095 -0.000434621018 -1134.04661515649 0.142867914456 -1134.30962294820 -0.263007791702 -1127.38656252269 6.923060425503 -1134.72353881028 -7.336976287585 -1135.08089804208 -0.357359231804 -1135.75298567974 -0.672087637660 -1135.75942141227 -0.006435732532 -1135.84182915327 -0.082407740995 -1135.85165953690 -0.009830383629 -1135.85335259887 -0.001693061972 -1135.85475778455 -0.001405185683 -1135.85484236690 -0.000084582345 -1135.85489443230 -0.000052065399 -1135.85489755585 -0.000003123555 -1135.85489761477 -0.000000058922 -1135.85489765620 -0.000000041429 -1135.85489766004 -0.000000003837 -1135.85489766012 -0.000000000079 -1135.85489766020 -0.000000000082 -1135.85489766043 -0.000000000227 -1135.85489766 25 1.130009941092e+03 -6.662903578380e+03 2.387521759665e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334120 IEndB= 334120 NGot= 402653184 MDV= 402439711 LenX= 402439711 LenY= 402335586 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652288 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= 500000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.18D-14 1.00D-09 XBig12= 1.83D+03 3.22D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.18D-14 1.00D-09 XBig12= 7.88D+02 5.92D+00. 171 vectors produced by pass 2 Test12= 2.18D-14 1.00D-09 XBig12= 2.07D+00 1.19D-01. 169 vectors produced by pass 3 Test12= 2.18D-14 1.00D-09 XBig12= 1.31D-03 2.27D-03. 92 vectors produced by pass 4 Test12= 2.18D-14 1.00D-09 XBig12= 1.89D-07 3.27D-05. 15 vectors produced by pass 5 Test12= 2.18D-14 1.00D-09 XBig12= 2.49D-11 3.00D-07. 2 vectors produced by pass 6 Test12= 2.18D-14 1.00D-09 XBig12= 4.69D-15 7.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 791 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.023 -40.487 286.329 -8.686 -0.404 152.909 702.239 -215.818 877.576 -20.099 -2.393 263.923 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7782.700S 2018-04-26T07:33:24.000+02:00 -18.81254 -18.77282 -18.76976 -14.01988 -10.00182 -9.99632 -9.98520 -9.96284 -9.95174 -9.93437 -9.93386 -9.93321 -9.93091 -9.92753 -9.92391 -9.90029 -9.89557 -9.89031 -9.88774 -9.88577 -9.88545 -9.88473 -9.88383 -9.88333 -9.88283 -9.87720 -0.99033 -0.97510 -0.95076 -0.85908 -0.80887 -0.75031 -0.73373 -0.72347 -0.70926 -0.70807 -0.69118 -0.67400 -0.65066 -0.64072 -0.62120 -0.59043 -0.57918 -0.56826 -0.55169 -0.53858 -0.52773 -0.51523 -0.51339 -0.50840 -0.50577 -0.48648 -0.47520 -0.44832 -0.43669 -0.43353 -0.42489 -0.42007 -0.41351 -0.40702 -0.40569 -0.40197 -0.39040 -0.37982 -0.37709 -0.37278 -0.37060 -0.36753 -0.36418 -0.36276 -0.35238 -0.34875 -0.34307 -0.33979 -0.33223 -0.32881 -0.32492 -0.32192 -0.31818 -0.31221 -0.30295 -0.29914 -0.29172 -0.28599 -0.28526 -0.28065 -0.27683 -0.27464 -0.27210 -0.27138 -0.26929 -0.25536 -0.25174 -0.24991 -0.23833 -0.20772 -0.16873 -0.14759 -0.07603 -0.04694 -0.00790 0.01167 0.04256 0.06843 0.07783 0.08369 0.08583 0.09128 0.09572 0.09694 0.10174 0.10865 0.11355 0.11792 0.12043 0.12343 0.12599 0.13421 0.13461 0.14389 0.14646 0.14823 0.15010 0.15365 0.15825 0.16264 0.16525 0.16790 0.16804 0.17645 0.18075 0.18333 0.18645 0.18670 0.19195 0.19345 0.19431 0.19630 0.19976 0.20053 0.20578 0.20644 0.21082 0.22355 0.22770 0.22919 0.23310 0.23452 0.23977 0.24050 0.24604 0.24752 0.25339 0.25642 0.25844 0.26962 0.27075 0.27633 0.28098 0.28590 0.28868 0.29144 0.29452 0.29940 0.30424 0.30729 0.30962 0.31067 0.31480 0.31929 0.32040 0.32341 0.32650 0.33324 0.33992 0.34167 0.34920 0.35219 0.35748 0.35870 0.36441 0.36631 0.37002 0.38198 0.38506 0.38617 0.39491 0.39693 0.39982 0.40888 0.41474 0.41850 0.42480 0.42736 0.43035 0.43748 0.45597 0.46097 0.46115 0.46391 0.48237 0.48814 0.49063 0.49768 0.49903 0.50788 0.51194 0.51698 0.52460 0.52675 0.53579 0.54656 0.54844 0.55301 0.55523 0.56347 0.56793 0.57134 0.59227 0.60853 0.61894 0.62046 0.63270 0.67292 0.67851 0.70453 0.71571 0.72213 0.73330 0.74579 0.76482 0.79346 0.81026 0.83353 0.83847 0.84758 0.85190 0.85574 0.87939 0.88435 0.89057 0.90976 0.92285 0.92596 0.94403 0.95125 0.96064 0.96177 0.96599 0.96905 0.97732 0.99000 0.99378 0.99757 1.00548 1.01899 1.02308 1.02588 1.04619 1.05878 1.06947 1.07756 1.08664 1.09330 1.10398 1.10652 1.11312 1.11543 1.12434 1.13831 1.14724 1.15050 1.15774 1.16350 1.17200 1.17468 1.17866 1.17991 1.18528 1.19230 1.20528 1.22132 1.24353 1.26363 1.28505 1.31924 1.32669 1.35909 1.42268 1.45516 1.48272 1.53066 1.57343 1.64359 1.68283 1.77036 22.22516 22.45590 22.48436 22.52504 22.55515 22.55831 22.56241 22.56851 22.58687 22.60889 22.62362 22.63035 22.64910 22.66480 22.66686 22.67685 22.68166 22.68666 22.69264 22.69483 22.73280 22.77049 31.53538 41.49253 41.53139 41.55462 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 55 56 57 O O O N C 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 -0.428651 -0.184111 -0.132698 -0.426081 -0.385628 -0.385668 -0.385087 -0.380580 -0.382048 -0.368184 -0.372927 -0.450378 -0.353468 -0.315738 -0.356706 0.207687 -0.696507 0.012310 0.464738 -0.168107 0.321793 -0.214274 -0.406458 -0.378287 -0.241811 -0.248804 0.194720 0.194032 0.194146 0.193056 0.192746 0.193377 0.194059 0.195449 0.192561 0.192155 0.193679 0.196311 0.189110 0.189450 0.209380 0.214194 0.187785 0.187952 0.218926 0.225647 0.194692 0.194583 0.343200 0.214966 0.209739 0.209787 0.207290 0.292122 0.234560 0.242712 0.363289 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N C C C C C C C C C C C C C C C C C C C C C C -0.065363 -0.184111 -0.132698 -0.082880 0.003124 0.001535 0.001036 0.008927 0.002667 0.021806 0.005632 -0.026805 0.022269 0.128835 0.032570 0.207687 -0.062016 0.012310 0.464738 -0.168107 0.321793 -0.214274 -0.199168 -0.086165 -0.007251 -0.006092 0.00000 -5.65050121e-01 -2.51472421e+00 2.05364795e-01 4.16022861e+02 -4.04873248e+01 2.86329022e+02 -8.68557460e+00 -4.03754955e-01 1.52908783e+02 -2.9368 -1.3777 -0.0021 0.0014 0.0019 7.4881 10.1303 14.4891 22.3473 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7314 14.2740 22.3094 39.4355 43.3906 45.6859 54.9076 58.1537 75.5069 86.4431 92.3373 102.6622 109.2510 114.1689 122.8974 133.1621 147.4836 155.6161 157.2366 164.0521 168.3919 224.1197 224.2390 245.4599 251.1517 290.0265 311.1185 320.0780 352.8272 359.7759 365.7213 391.5968 397.6252 412.5770 441.6447 450.7597 462.5344 476.4546 501.3704 514.4887 559.8321 595.3799 619.2153 635.1803 658.6251 706.6034 712.7438 721.5849 722.8272 727.2003 737.8493 757.3057 764.1293 790.5743 834.9193 844.2471 860.5369 887.0776 887.5351 899.7657 941.4245 945.2502 965.6268 970.8802 985.4300 990.2556 991.5663 997.0116 1020.4405 1030.4305 1032.9939 1044.0183 1053.0837 1065.0670 1073.5661 1078.2263 1080.7743 1082.2592 1091.4909 1113.7237 1124.6616 1150.8010 1153.7977 1178.1118 1182.9382 1201.8306 1205.2492 1207.2048 1231.1568 1233.5935 1242.1645 1255.1874 1260.6367 1272.1563 1274.0965 1279.4143 1283.9763 1285.0826 1290.5854 1293.6845 1299.1063 1299.2194 1300.3738 1318.5083 1330.2858 1337.6319 1350.7823 1354.6412 1357.2201 1358.7923 1369.8289 1379.5049 1387.4466 1437.7752 1460.5063 1460.5957 1463.5723 1463.7312 1466.2739 1468.7859 1469.3315 1473.3090 1475.5986 1477.9272 1482.6320 1486.8347 1489.7261 1493.0882 1504.5804 1531.4044 1570.9567 1574.5979 1607.4765 1648.7273 2949.5892 2949.8241 2951.5916 2952.1753 2954.5025 2956.8411 2959.8605 2963.5120 2967.6610 2969.1354 2971.4025 2981.5514 2982.7528 2985.6827 2990.0621 2995.6572 3002.2701 3009.7873 3018.0881 3027.0329 3035.4016 3042.4917 3049.9819 3067.9463 3070.2731 3108.6070 3142.0150 3152.2519 3171.9548 3460.8810 3555.8440 5.1682 4.8203 4.2576 2.0959 3.6785 3.1016 1.9740 5.0855 2.3084 2.2245 3.6183 2.9552 4.0035 2.7442 2.4846 2.3683 2.2824 2.1700 3.7539 2.4006 5.7608 3.1333 1.1925 3.4827 2.6572 2.4129 3.2571 5.1213 3.7492 6.1512 5.6787 6.8053 4.0746 4.6895 4.2935 4.1185 4.4858 5.0616 3.1153 4.6302 4.5318 1.1245 6.4627 5.9572 6.2165 6.7514 3.6816 1.0579 1.0654 1.0785 1.0995 1.1337 1.4120 1.1792 1.2137 1.7160 7.4146 1.8946 1.2300 3.5067 1.2379 4.8703 5.4640 1.5167 4.7136 3.6190 1.2627 1.4027 4.1704 1.0716 3.4793 2.3037 3.2455 3.2351 2.6510 2.2605 2.2023 2.1572 2.6466 2.1727 2.9129 2.8272 1.5211 1.1156 1.8290 1.7475 1.5379 1.6331 1.3809 1.4218 2.1377 1.2801 1.3639 1.6935 1.1890 1.0290 1.4514 1.0611 1.1320 1.0787 1.5553 1.1456 1.1176 1.5151 2.5180 1.5014 1.5426 1.7120 1.6417 1.6417 1.6473 8.0350 1.2174 2.3982 1.0739 1.0734 1.0724 1.0676 1.0726 1.5229 1.5392 1.0872 1.0427 1.0860 1.0905 1.0941 1.0957 1.0919 2.4148 3.9336 6.8090 7.9673 7.4587 8.3255 1.0586 1.0585 1.0590 1.0592 1.0593 1.0593 1.0592 1.0589 1.0586 1.0584 1.0367 1.0595 1.0961 1.0971 1.0984 1.0998 1.1015 1.1027 1.1041 1.1050 1.1051 1.1048 1.1051 1.1007 1.0993 1.0881 1.0884 1.0927 1.1001 1.0751 1.0654 0.0003 0.0006 0.0012 0.0019 0.0041 0.0038 0.0035 0.0101 0.0078 0.0098 0.0182 0.0184 0.0282 0.0211 0.0221 0.0247 0.0292 0.0310 0.0547 0.0381 0.0962 0.0927 0.0353 0.1236 0.0988 0.1196 0.1858 0.3091 0.2750 0.4691 0.4475 0.6149 0.3796 0.4703 0.4934 0.4930 0.5654 0.6770 0.4614 0.7221 0.8368 0.2349 1.4600 1.4161 1.5888 1.9861 1.1019 0.3245 0.3280 0.3360 0.3527 0.3831 0.4858 0.4342 0.4985 0.7206 3.2350 0.8784 0.5709 1.6727 0.6464 2.5639 3.0018 0.8423 2.6968 2.0909 0.7315 0.8215 2.5586 0.6704 2.1874 1.4794 2.1206 2.1622 1.8002 1.5484 1.5157 1.4887 1.8577 1.5879 2.1708 2.2060 1.1930 0.9123 1.5080 1.4871 1.3162 1.4023 1.2332 1.2747 1.9433 1.1883 1.2771 1.6148 1.1372 0.9924 1.4098 1.0325 1.1109 1.0636 1.5465 1.1393 1.1135 1.5519 2.6254 1.5828 1.6584 1.8509 1.7818 1.7859 1.8211 9.0091 1.3807 2.9209 1.3497 1.3492 1.3534 1.3476 1.3587 1.9357 1.9579 1.3905 1.3376 1.3976 1.4124 1.4251 1.4328 1.4342 3.2208 5.4353 9.9006 11.6387 11.3554 13.3340 5.4265 5.4268 5.4358 5.4388 5.4478 5.4566 5.4674 5.4791 5.4931 5.4974 5.3932 5.5495 5.7456 5.7619 5.7859 5.8152 5.8496 5.8857 5.9257 5.9652 5.9991 6.0254 6.0569 6.1040 6.1053 6.1949 6.3305 6.3974 6.5213 7.5870 7.9370 0.0628 0.4464 0.0335 0.7521 0.3468 0.6850 0.6202 0.0780 0.9316 0.1864 0.1993 0.5205 0.3471 0.4763 1.1249 0.1274 1.2850 0.0285 0.3614 0.8720 0.8747 2.1991 0.1777 23.9626 46.6567 57.9102 7.8786 7.2383 17.2804 2.8585 0.7788 3.9824 1.4986 1.0588 5.3842 25.7231 3.2468 3.0189 1.5753 2.2092 0.8173 81.4837 3.4170 7.0251 3.7265 3.2596 1.7222 20.0289 0.0163 6.7465 0.0007 1.4727 95.1036 0.5856 0.2375 0.4214 23.0339 5.4331 0.7172 0.3716 0.6127 13.9939 2.8792 2.3029 1.8325 0.2048 0.3786 0.8887 1.4678 0.0267 2.1587 21.6170 1.4372 46.0144 0.8429 5.6577 2.0821 0.9873 9.5810 15.6584 43.3736 16.4427 1.5952 0.3723 0.2190 15.4141 0.1907 26.2400 2.8843 26.3252 109.0605 0.2009 5.2945 44.2154 0.5353 0.0900 31.8878 0.9830 0.3996 0.1144 46.7288 3.4440 2.0386 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