Gaussian 09 GINC-KIMIK2033 CBGUSER 000224427 EM64L-G09RevD.01 2-Dec-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 234.18799999999987 0 1 AuxInfo=1/0/N:14,19,17,18,15,16,9,10,12,6,7,8,11,4,3,5,13,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:34O1NC3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s3s4;s3;s4;s5s9;s6;s8;s1s2s12;s8;s11;s11;s15;s16;s17s18;s6;s6;s7;s9;s10;s2;s12;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23449.inp" -scrdir="/scratch/" chk=000224427.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224427 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 16 14 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 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 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 14 14 14 15 15 16 16 17 17 18 18 19 13 5 13 25 5 7 8 6 7 9 10 11 20 21 22 12 14 10 23 24 15 16 13 26 27 28 29 17 30 18 31 19 32 19 33 34 1.2172 1.4023 1.4367 1.0227 1.4181 1.4161 1.4594 1.5049 1.3862 1.4198 1.4233 1.5072 1.1127 1.1124 1.0905 1.3586 1.4927 1.3786 1.0922 1.0884 1.4039 1.4023 1.4543 1.0909 1.1001 1.1004 1.1004 1.3964 1.0887 1.3983 1.0877 1.3993 1.089 1.3977 1.0889 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 13 5 5 7 6 6 7 2 2 3 4 4 4 11 11 20 3 3 4 3 3 12 4 4 10 5 5 9 6 6 15 8 8 13 1 1 2 8 8 8 27 27 28 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 25 25 7 8 8 7 9 9 3 10 10 11 20 21 20 21 21 4 22 22 12 14 14 10 23 23 9 24 24 15 16 16 13 26 26 2 12 12 27 28 29 28 29 29 17 30 30 18 31 31 19 32 32 19 33 33 18 34 34 122.8104 119.4805 117.709 118.225 118.7612 123.0139 121.0309 119.3076 119.6583 119.792 119.741 120.467 112.5076 108.8233 111.0393 110.9016 108.6458 104.6459 121.2966 118.9228 119.7806 120.1035 119.3209 120.5756 120.6974 118.9784 120.3227 119.6551 119.8209 120.5239 120.0908 120.2566 119.647 123.1133 122.4662 114.4205 116.4971 128.0834 115.4195 112.6197 111.443 111.4359 106.677 106.6759 107.6814 120.0736 119.8258 120.0989 120.0168 120.3041 119.679 120.2224 119.8538 119.9238 120.2654 119.7738 119.9608 119.7747 120.0808 120.1445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 25 25 5 5 25 25 7 7 8 8 5 5 8 8 5 5 7 7 7 7 7 9 9 9 6 6 9 9 6 6 7 7 2 2 3 3 4 4 20 20 21 21 3 3 14 14 3 3 3 12 12 12 4 4 23 23 6 6 16 16 6 6 15 15 8 8 26 26 11 11 30 30 11 11 31 31 15 15 32 32 16 16 33 33 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 5 5 5 5 13 13 13 13 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 10 3 10 1 12 1 12 2 10 2 10 4 22 4 22 12 14 12 14 11 20 21 11 20 21 3 22 3 22 10 23 10 23 9 24 9 24 15 16 15 16 15 16 13 26 13 26 27 28 29 27 28 29 5 24 5 24 17 30 17 30 18 31 18 31 1 2 1 2 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 0.0257 -179.9572 179.9332 -0.0497 -179.9849 0.0076 0.1061 -179.9014 179.9813 -0.0359 -0.0531 179.9297 -0.186 179.8402 179.8501 -0.1238 0.0484 -179.9644 -179.9878 -0.0006 -123.7584 112.9259 -1.7404 56.8879 -66.4279 178.9058 -179.0239 0.9498 0.3276 -179.6987 179.1145 -1.3161 -0.2482 179.3212 -179.9056 0.2409 0.1117 -179.7419 56.213 -124.6531 178.3606 -2.5055 -67.1509 111.9829 -0.0151 179.9928 179.9979 0.0058 179.9618 60.1165 -60.1993 -0.0511 -119.8963 119.7878 0.0298 179.8823 -179.5339 0.3187 179.0945 -1.3707 -0.0447 179.4901 -179.0131 0.9093 0.1246 -179.953 179.9787 -0.0128 -0.0286 179.9799 -0.0657 179.8954 -179.5992 0.3619 -0.0947 179.9274 179.9824 0.0045 0.0961 -179.9452 -179.865 0.0936 -0.0158 -179.9744 179.962 0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 204 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9151 LenP2D= 30029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 3.80D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00268 0.00860 0.01338 0.01445 0.01484 0.01491 0.01552 0.01634 0.01687 0.01791 0.01915 0.01976 0.02032 0.02050 0.02078 0.02083 0.02093 0.02106 0.02108 0.02110 0.02114 0.02116 0.02122 0.02175 0.02225 0.04328 0.04628 0.06491 0.07258 0.07294 0.10340 0.13598 0.15451 0.15989 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16015 0.16027 0.16112 0.16402 0.20542 0.21537 0.22003 0.22015 0.22483 0.23481 0.23489 0.23932 0.24451 0.24681 0.24878 0.25011 0.25213 0.26229 0.31502 0.31863 0.32328 0.32360 0.32816 0.33533 0.33641 0.33650 0.33763 0.34558 0.34782 0.34847 0.34932 0.34955 0.34981 0.35035 0.35080 0.35245 0.36569 0.37765 0.39021 0.40336 0.41633 0.41714 0.42279 0.42608 0.43928 0.45226 0.45678 0.45791 0.46225 0.46799 0.47299 0.50680 0.53731 0.80188 RFO step: Lambda=-9.46177187D-09. 1 2 0.00060875 0.00000013 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 2.40303 2.63813 2.67689 1.93677 2.70900 2.69199 2.76748 2.88577 2.65873 2.69475 2.68583 2.88984 2.09482 2.09467 2.07125 2.61288 2.86313 2.64920 2.07106 2.07243 2.68238 2.67811 2.76972 2.06695 2.08244 2.09103 2.09090 2.66783 2.07264 2.67282 2.07400 2.67447 2.07123 2.67042 2.07107 2.07067 2.18689 2.08683 2.00947 2.06226 2.06828 2.15265 2.11452 2.10470 2.06366 2.07839 2.10921 2.09558 2.00740 1.90845 1.89356 1.89278 1.90627 1.84891 2.13378 2.07337 2.07603 2.08504 2.09359 2.10456 2.11518 2.08047 2.08751 2.09589 2.08876 2.09853 2.10845 2.10566 2.06879 2.15593 2.11823 2.00903 2.10140 2.18993 1.99185 1.93696 1.94265 1.94224 1.88473 1.88516 1.86928 2.10770 2.08307 2.09239 2.11016 2.08420 2.08883 2.09850 2.09144 2.09325 2.09571 2.09205 2.09542 2.08551 2.09872 2.09896 -0.00109 -3.13979 3.14107 0.00236 -3.14077 0.00147 0.00028 -3.14066 3.14090 -0.00355 -0.00033 3.13840 0.00026 3.14130 3.14147 -0.00067 0.00123 -3.14100 -3.13999 0.00097 -2.29051 1.85863 -0.15029 0.87753 -1.25652 3.01774 -3.11129 0.03086 0.00447 -3.13657 3.10984 -0.04052 -0.00607 3.12676 3.14070 0.00068 0.00202 -3.13800 0.86781 -2.29986 3.01027 -0.15740 -1.26558 1.84994 -0.00082 3.14074 3.14141 -0.00021 -3.14122 1.04233 -1.04131 -0.00027 -2.09991 2.09964 0.00290 -3.14028 -3.12990 0.01011 3.11103 -0.03761 -0.00503 3.12952 -3.11180 0.02898 0.00430 -3.13811 -3.14138 -0.00048 0.00024 3.14115 0.00242 -3.13983 -3.13208 0.00885 -0.00097 -3.14085 3.14144 0.00156 0.00100 3.14023 -3.13993 -0.00071 -0.00172 -3.14095 3.13815 -0.00107 0.00004 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 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-0.00002 -0.00001 -0.00031 -0.00032 -0.00028 -0.00029 -0.00035 -0.00035 0.00004 0.00004 -0.00006 -0.00005 0.00025 0.00029 0.00023 0.00034 0.00038 0.00032 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 2.40312 2.63823 2.67685 1.93675 2.70898 2.69198 2.76752 2.88576 2.65875 2.69471 2.68580 2.88987 2.09482 2.09467 2.07123 2.61284 2.86309 2.64923 2.07106 2.07241 2.68236 2.67811 2.76968 2.06694 2.08246 2.09104 2.09089 2.66785 2.07262 2.67281 2.07399 2.67446 2.07123 2.67042 2.07107 2.07066 2.18682 2.08684 2.00952 2.06224 2.06831 2.15264 2.11454 2.10467 2.06368 2.07837 2.10919 2.09562 2.00736 1.90847 1.89362 1.89281 1.90625 1.84885 2.13377 2.07341 2.07600 2.08504 2.09355 2.10460 2.11517 2.08049 2.08749 2.09588 2.08880 2.09850 2.10843 2.10566 2.06881 2.15589 2.11833 2.00897 2.10140 2.18985 1.99194 1.93699 1.94266 1.94228 1.88467 1.88511 1.86930 2.10768 2.08309 2.09239 2.11014 2.08421 2.08883 2.09850 2.09145 2.09324 2.09571 2.09206 2.09541 2.08551 2.09871 2.09896 -0.00108 -3.13977 3.14103 0.00235 -3.14082 0.00144 0.00027 -3.14066 3.14096 -0.00352 -0.00029 3.13842 0.00024 3.14129 3.14147 -0.00067 0.00117 -3.14096 -3.14006 0.00099 -2.28978 1.85933 -0.14956 0.87819 -1.25589 3.01840 -3.11137 0.03077 0.00446 -3.13659 3.10993 -0.04043 -0.00604 3.12678 3.14066 0.00065 0.00200 -3.13801 0.86750 -2.30018 3.00999 -0.15769 -1.26592 1.84959 -0.00078 3.14078 3.14136 -0.00027 -3.14098 1.04261 -1.04108 0.00007 -2.09953 2.09996 0.00288 -3.14030 -3.12990 0.01010 3.11105 -0.03760 -0.00500 3.12953 -3.11181 0.02897 0.00428 -3.13812 -3.14136 -0.00047 0.00026 3.14115 0.00240 -3.13984 -3.13209 0.00885 -0.00096 -3.14084 3.14144 0.00156 0.00102 3.14023 -3.13993 -0.00072 -0.00173 -3.14094 3.13815 -0.00106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.002131 0.000609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.095572e-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 1 2 2 2 3 3 3 4 4 4 5 6 6 6 7 8 8 9 9 10 11 11 12 12 14 14 14 15 15 16 16 17 17 18 18 19 13 5 13 25 5 7 8 6 7 9 10 11 20 21 22 12 14 10 23 24 15 16 13 26 27 28 29 17 30 18 31 19 32 19 33 34 1.2716 1.396 1.4166 1.0249 1.4335 1.4245 1.4645 1.5271 1.4069 1.426 1.4213 1.5292 1.1085 1.1085 1.0961 1.3827 1.5151 1.4019 1.096 1.0967 1.4195 1.4172 1.4657 1.0938 1.102 1.1065 1.1065 1.4118 1.0968 1.4144 1.0975 1.4153 1.096 1.4131 1.096 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 13 5 5 7 6 6 7 2 2 3 4 4 4 11 11 20 3 3 4 3 3 12 4 4 10 5 5 9 6 6 15 8 8 13 1 1 2 8 8 8 27 27 28 11 11 17 11 11 18 15 15 19 16 16 19 17 17 18 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 13 25 25 7 8 8 7 9 9 3 10 10 11 20 21 20 21 21 4 22 22 12 14 14 10 23 23 9 24 24 15 16 16 13 26 26 2 12 12 27 28 29 28 29 29 17 30 30 18 31 31 19 32 32 19 33 33 18 34 34 125.2994 119.5666 115.1341 118.1586 118.5039 123.3375 121.1533 120.5906 118.2393 119.083 120.8488 120.068 115.0154 109.3461 108.4929 108.4481 109.2211 105.9349 122.2566 118.7955 118.948 119.4638 119.954 120.5822 121.1907 119.202 119.6054 120.0859 119.6773 120.2368 120.8052 120.6457 118.5327 123.5254 121.3657 115.1089 120.4016 125.474 114.1244 110.9796 111.3056 111.2822 107.987 108.0117 107.1017 120.7621 119.3513 119.8853 120.9033 119.4158 119.6809 120.235 119.8308 119.9342 120.0754 119.8657 120.0588 119.4907 120.2478 120.2613 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 25 25 5 5 25 25 7 7 8 8 5 5 8 8 5 5 7 7 7 7 7 9 9 9 6 6 9 9 6 6 7 7 2 2 3 3 4 4 20 20 21 21 3 3 14 14 3 3 3 12 12 12 4 4 23 23 6 6 16 16 6 6 15 15 8 8 26 26 11 11 30 30 11 11 31 31 15 15 32 32 16 16 33 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 5 5 5 5 13 13 13 13 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 10 3 10 1 12 1 12 2 10 2 10 4 22 4 22 12 14 12 14 11 20 21 11 20 21 3 22 3 22 10 23 10 23 9 24 9 24 15 16 15 16 15 16 13 26 13 26 27 28 29 27 28 29 5 24 5 24 17 30 17 30 18 31 18 31 1 2 1 2 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 -0.0623 -179.897 179.9698 0.1351 -179.9529 0.0842 0.0163 -179.9466 179.9604 -0.2036 -0.019 179.817 0.0149 179.9832 179.9932 -0.0385 0.0704 -179.9659 -179.9079 0.0558 -131.2365 106.4917 -8.6112 50.2786 -71.9932 172.9039 -178.2636 1.7682 0.256 -179.7122 178.1805 -2.3216 -0.3478 179.1502 179.9486 0.0388 0.1155 -179.7943 49.7217 -131.7723 172.4757 -9.0183 -72.5122 105.9938 -0.0468 179.9512 179.9898 -0.0123 -179.9787 59.7209 -59.6628 -0.0155 -120.3159 120.3005 0.166 -179.9247 -179.3299 0.5794 178.249 -2.1547 -0.2879 179.3084 -178.2928 1.6604 0.2465 -179.8002 -179.988 -0.0273 0.0139 179.9747 0.1389 -179.8989 -179.4552 0.507 -0.0556 -179.9574 179.9913 0.0895 0.0574 179.9217 -179.9048 -0.0405 -0.0987 -179.963 179.803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 234.18799999999987 AuxInfo=1/0/N:14,19,17,18,15,16,9,10,12,6,7,8,11,4,3,5,13,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:34O1NC3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s3s4;s3;s4;s5s9;s6;s8;s1s2s12;s8;s11;s11;s15;s16;s17s18;s6;s6;s7;s9;s10;s2;s12;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.259632 0.000000 4.098161 2.439976 0.000000 6.292506 4.209922 2.442643 0.000000 3.556488 1.402286 1.418101 2.807646 0.000000 7.783500 5.714474 3.826698 1.504877 4.312270 0.000000 5.512019 3.718676 1.416127 1.386217 2.432269 2.517342 0.000000 3.616611 2.817743 1.459433 3.793798 2.476408 5.044402 2.527342 0.000000 5.941530 3.698749 2.824511 1.419799 2.422358 2.524328 2.425945 4.283236 0.000000 4.702745 2.443834 2.466478 2.432024 1.423279 3.797202 2.809577 3.789145 1.378581 0.000000 8.568712 6.444076 4.796539 2.504596 5.084237 1.507241 3.606686 6.052177 3.049439 4.350583 0.000000 2.404233 2.443941 2.442286 4.884813 2.824010 6.244898 3.750365 1.358608 5.076694 4.247273 7.190131 0.000000 1.217180 1.436677 2.885446 5.135235 2.492739 6.612654 4.300979 2.473806 4.914591 3.781982 7.441790 1.454332 0.000000 4.880675 4.310343 2.547863 4.350334 3.837653 5.279628 2.964154 1.492675 5.207300 5.014248 6.344209 2.477305 3.840361 0.000000 8.463007 6.463474 4.876167 3.049358 5.197828 2.522822 3.838331 6.002408 3.563179 4.628056 1.403924 7.087403 7.367307 6.262181 0.000000 9.667763 7.468795 6.015181 3.619205 6.135154 2.523542 4.859165 7.334771 3.846061 5.180893 1.402315 8.437345 8.577937 7.675599 2.425940 0.000000 9.473272 7.495668 6.133742 4.367566 6.315500 3.806352 5.193194 7.244356 4.639160 5.634863 2.426044 8.254066 8.441470 7.531147 1.396389 2.797351 0.000000 10.562538 8.377676 7.072307 4.783252 7.106719 3.807849 5.986724 8.380253 4.860996 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0.000000 9.923661 7.934833 6.768866 5.141105 6.851535 4.738942 5.946168 7.852660 5.266003 6.151955 3.451050 8.784808 8.891506 8.218578 2.175732 3.914697 1.096048 3.437447 2.180007 5.583458 5.031967 6.216500 4.996065 6.563039 8.233050 9.671530 9.169411 7.514964 8.488940 2.503484 5.012208 0.000000 11.897426 9.592693 8.287318 5.856758 8.307313 4.737859 7.141638 9.627389 5.920380 7.219097 3.452353 10.717247 10.777782 9.982129 3.917781 2.178411 3.438551 1.095965 2.179345 4.702520 5.285161 7.404476 5.134223 7.536651 9.814717 11.721691 11.074742 9.553668 9.786064 5.014536 2.503606 4.346273 0.000000 11.751991 9.573137 8.411389 6.292685 8.396447 5.475071 7.415313 9.662593 6.300401 7.409343 3.946183 10.663961 10.694795 10.044112 3.444586 3.444073 2.183129 2.181338 1.095751 5.921298 5.916526 7.698724 5.651464 7.688431 9.773617 11.627022 11.076554 9.435864 10.106795 4.348977 4.347761 2.514181 2.514279 0.000000 0.9938572 0.1614177 0.1515931 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= 212 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 53745 LenC2= 9081 LenP2D= 29706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.13D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -785.423700973854 -785.391362291518 0.032338682336 -785.628555498838 -0.237193207320 -785.661368038847 -0.032812540009 -785.758101364846 -0.096733325999 -785.764950146855 -0.006848782009 -785.766263239485 -0.001313092630 -785.766447633820 -0.000184394335 -785.766462943723 -0.000015309903 -785.766382637630 0.000080306093 -785.766381782555 0.000000855075 -785.766383320766 -0.000001538210 -785.766383509904 -0.000000189138 -785.766383596584 -0.000000086680 -785.766383601849 -0.000000005265 -785.766383602024 -0.000000000175 -785.766383602051 -0.000000000027 -785.766383602067 -0.000000000016 -785.766383602 18 7.825615181067e+02 -4.373544802008e+03 1.532078997555e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.68089808e+00 -1.49965529e-01 6.98918817e-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 8 7 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 0.072720050 0.008940729 -0.031774653 -0.014156878 -0.017005466 0.015111700 0.004646672 -0.004824590 0.000742819 -0.006106404 0.001913767 0.003471822 0.006461318 0.013910488 -0.010452591 -0.002112915 -0.002114312 0.014642209 0.007271803 -0.005045445 0.000547152 -0.013294832 -0.000057797 0.004788525 -0.011525147 -0.000355342 0.004492690 0.013106276 -0.001110636 -0.004078249 0.001942688 0.002750963 0.008924472 0.015447446 0.002765974 -0.007292662 -0.058342452 0.009814042 0.015477793 0.000938084 -0.010924550 0.006188351 0.003170590 -0.003207448 -0.001287263 -0.000924672 0.002094252 0.001729536 0.000742235 -0.007074006 -0.007872465 -0.008920593 0.007220671 0.000836353 -0.007933916 0.000351593 -0.006506557 -0.002821161 -0.000693360 -0.003236536 0.003723359 0.001292141 -0.002089701 -0.001319126 -0.002066624 0.001992810 -0.001790737 0.001605818 -0.000534654 0.001689644 0.004312071 -0.003063671 0.003628906 -0.000981730 -0.000725976 0.000850839 -0.001978150 0.000895291 0.002824211 0.000860110 -0.001547550 -0.004138383 -0.001582150 -0.000453996 -0.002768339 0.000805847 0.003387006 0.004306019 -0.002970295 -0.000281457 0.000871629 0.003273220 0.005083179 -0.000107818 -0.003073857 -0.003759173 -0.003951845 0.003064748 0.000241027 -0.004126550 0.000089322 -0.003595581 0.072720050 0.011441375 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -785.777172369189 -785.777191423367 -0.000019054178 -785.777191002838 0.000000420529 -785.777191500028 -0.000000497190 -785.777191519703 -0.000000019675 -785.777191525233 -0.000000005530 -785.777191525373 -0.000000000141 -785.777191525406 -0.000000000033 -785.777191525381 0.000000000025 -785.777191525 9 7.817384476089e+02 -4.336874026378e+03 1.514166787754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.725690 -14.047891 -9.999983 -9.969206 -9.941845 -9.930685 -9.924458 -9.921546 -9.921144 -9.919106 -9.918009 -9.914562 -9.912439 -9.910836 -9.910241 -9.909560 -9.909182 -9.907218 -9.907146 -0.942576 -0.873950 -0.793504 -0.780247 -0.758520 -0.721246 -0.685594 -0.680433 -0.677037 -0.660336 -0.626907 -0.582685 -0.564710 -0.559687 -0.549038 -0.529972 -0.503619 -0.488107 -0.462606 -0.451749 -0.425752 -0.418022 -0.414750 -0.407317 -0.401941 -0.399740 -0.383934 -0.378119 -0.376897 -0.369722 -0.367068 -0.355873 -0.349224 -0.341950 -0.332955 -0.324734 -0.318817 -0.311215 -0.304280 -0.299157 -0.278904 -0.266116 -0.230181 -0.224090 -0.223379 -0.200294 -0.193554 -0.086460 -0.046451 -0.043696 -0.039392 -0.027311 0.038878 0.059428 0.074159 0.084825 0.092021 0.097999 0.101930 0.109929 0.114407 0.125993 0.129299 0.132944 0.136095 0.140920 0.147584 0.151318 0.154203 0.158214 0.161761 0.164930 0.177345 0.185050 0.190728 0.198956 0.213902 0.219634 0.231909 0.236658 0.238949 0.247137 0.259122 0.262125 0.267271 0.270938 0.277812 0.279719 0.286171 0.295352 0.300143 0.308385 0.316820 0.321343 0.324044 0.334495 0.340219 0.347751 0.348997 0.353147 0.355034 0.359972 0.367887 0.378531 0.383974 0.388183 0.395744 0.401932 0.405195 0.407474 0.410610 0.414568 0.423029 0.430223 0.433673 0.439134 0.445460 0.450171 0.463277 0.472862 0.487697 0.495755 0.504634 0.521537 0.529692 0.533420 0.561976 0.573459 0.577447 0.601607 0.610274 0.620198 0.623791 0.638618 0.639899 0.641871 0.652492 0.670715 0.700020 0.729569 0.743543 0.758645 0.781043 0.793012 0.801180 0.816242 0.848429 0.859187 0.872707 0.883494 0.900952 0.909426 0.922042 0.939236 0.959744 0.968043 0.971827 0.992536 1.002243 1.026616 1.032967 1.056553 1.062717 1.068760 1.083389 1.105323 1.136125 1.142866 1.144324 1.172993 1.192692 1.203190 1.251179 1.318359 1.331668 1.339503 1.367127 1.394450 1.437575 1.455405 1.485946 1.720462 22.263592 22.345485 22.469813 22.521143 22.536152 22.552217 22.576226 22.608638 22.616219 22.636248 22.667743 22.672103 22.689594 22.730962 22.742017 22.772358 22.790212 31.490685 41.581219 29.117739 22.043906 15.957275 15.954407 15.955582 15.952720 15.954976 15.954206 15.955873 15.954423 15.953053 15.955722 15.953238 15.955928 15.955775 15.956296 15.955034 15.954678 15.955543 2.352052 2.126584 1.545210 1.516855 1.531228 1.558863 1.625990 1.708618 1.630259 1.438103 1.612469 1.500025 1.618595 1.583836 1.452755 1.464372 1.294388 1.440713 1.083319 1.418148 1.348348 1.294222 1.252300 1.301091 1.035450 1.282065 1.418858 1.112029 1.168275 1.262903 1.417806 1.406453 1.259367 1.697492 1.371201 1.494347 1.240866 1.397721 1.406137 1.450657 1.315539 1.318732 1.131287 1.232972 1.222040 2.388084 1.744228 1.548629 1.555684 1.363964 1.491252 1.600788 1.845103 1.284001 1.192350 1.380762 1.176899 1.232940 1.375510 1.118227 1.755185 1.145717 1.175750 1.150099 1.256571 1.199660 1.218786 1.608985 1.329585 1.402695 1.216315 1.344731 1.407140 1.624918 1.437086 1.031713 1.045614 1.242310 1.184562 1.182733 1.204636 1.247808 1.627059 1.351642 1.419662 1.583814 1.452763 1.318189 1.713120 1.366352 1.624136 1.773601 1.628548 1.774154 1.989243 1.563643 1.875678 1.654297 1.932317 1.800399 1.763157 1.617564 1.643370 1.911493 1.989956 1.877716 1.720095 1.932952 1.779332 1.534896 2.135627 1.869453 1.873356 1.709763 1.746409 2.229532 1.691460 2.054533 1.977476 2.390322 2.012300 2.358452 2.009625 2.204204 1.966775 2.823401 1.845369 2.238111 2.276573 2.211666 2.654978 3.376111 2.118612 2.039973 2.574245 2.490483 2.432704 2.556409 2.597451 2.273627 2.351140 2.333227 2.640909 2.464543 2.135498 2.691909 2.439027 2.690221 2.715018 2.646704 2.926519 2.933299 2.928877 2.808748 2.916207 2.873913 2.929465 2.953346 3.005895 2.947254 2.847089 2.889962 2.713309 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5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 1.13252 0.85918 0.97220 0.86232 1.06887 1.22086 1.08441 0.27496 0.42261 0.37004 1.15917 0.83106 0.82817 0.75302 0.98844 1.03829 1.08966 0.07836 0.28609 0.36125 1.17427 0.81381 0.74587 0.48260 0.91552 0.87092 0.84416 -0.05863 -0.08425 0.07261 1.17438 0.81394 0.75193 0.40397 0.89446 0.87078 0.82098 -0.10942 -0.19726 0.03511 1.17435 0.81386 0.76183 0.35275 0.84269 0.90684 0.83142 -0.02165 -0.04000 0.09292 1.17422 0.81410 0.71820 0.73864 0.86405 0.93682 0.89463 0.10730 0.29958 0.17707 1.17435 0.81386 0.74479 0.62442 0.90772 0.89040 0.82531 0.18194 0.23461 0.24691 1.17445 0.81389 0.76197 0.37144 0.91202 0.85224 0.79537 -0.11710 -0.04538 0.10206 1.17439 0.81399 0.75238 0.57380 0.92299 0.87643 0.81024 0.11724 0.16108 0.16447 1.17432 0.81409 0.74521 0.54785 0.90558 0.88358 0.84602 0.08678 0.16416 0.23411 1.17442 0.81400 0.75606 0.39413 0.87849 0.82077 0.87356 -0.07910 0.01506 -0.14530 1.17436 0.81401 0.75011 0.57662 0.93270 0.87072 0.82200 0.10992 0.21417 0.19365 1.17452 0.81406 0.79075 0.22609 0.82878 0.85274 0.81568 0.07130 0.20655 0.16719 1.17418 0.81429 0.72239 0.73853 0.94097 0.88803 0.90764 0.25840 0.17527 0.19365 1.17438 0.81403 0.75135 0.55533 0.90845 0.82458 0.88066 0.15431 0.22869 0.08573 1.17440 0.81406 0.75147 0.55772 0.88955 0.82761 0.89406 0.09803 0.22508 0.21774 1.17442 0.81414 0.75582 0.52440 0.88609 0.82111 0.89586 0.00203 0.18036 0.17103 1.17442 0.81415 0.75551 0.52272 0.90141 0.82350 0.87756 0.14021 0.18573 0.02625 1.17442 0.81417 0.75486 0.53671 0.90084 0.81615 0.88546 0.12476 0.13849 0.10236 0.51041 0.26310 0.51073 0.25912 0.51741 0.23263 0.51414 0.23567 0.51396 0.25378 0.48891 0.18434 0.51090 0.23890 0.51032 0.25032 0.50702 0.25616 0.50700 0.25551 0.51530 0.24399 0.51647 0.25153 0.51606 0.25764 0.51614 0.25755 0.51580 0.25483 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 O N 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 -0.267967 -0.413502 0.223125 0.541151 0.284982 -0.724624 -0.644311 0.379031 -0.367012 -0.401701 0.497917 -0.458259 0.052346 -0.813355 -0.377500 -0.449722 -0.225268 -0.221461 -0.248238 0.226496 0.230149 0.249964 0.250188 0.232262 0.326754 0.250201 0.239362 0.236818 0.237489 0.240705 0.232007 0.226298 0.226305 0.229370 0.00000 -1.88465144e+00 -1.36295129e-01 7.11565162e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.7903 -0.3464 1.8086 5.1321 -139.5445 -101.3871 -107.6067 -7.3268 10.8344 -4.0402 -23.3651 14.7923 8.5728 -7.3268 10.8344 -4.0402 -258.9407 17.6424 12.1859 27.9384 4.8852 54.6993 -22.0142 3.0267 3.2546 -26.2012 -8963.4350 -880.4168 -774.7280 -31.0528 474.7918 300.8136 106.5748 -31.4858 145.8758 -1377.1774 -1456.5621 -258.7138 66.5916 -36.7367 121.9418 0 -785.7771915 4.286E-9 1.317E-5 -17.3713802,10.9977486,6.3736316,-5.447292,8.0550759,-3.0038088 C01 [X(C17H15N1O1)] -1.8846514 -0.1362951 0.7115652 @ 0.000041400 -0.000002290 -0.000017647 0.000045088 0.000013631 -0.000028998 -0.000002499 0.000010979 -0.000003832 0.000002271 0.000015113 -0.000011835 -0.000044206 -0.000013842 0.000021500 0.000003269 0.000003759 -0.000007970 0.000005381 -0.000008534 0.000003239 0.000024969 -0.000007558 0.000004294 -0.000015771 -0.000008541 0.000009529 0.000023547 -0.000002139 -0.000010978 -0.000007385 -0.000000107 -0.000012990 -0.000005109 -0.000015735 0.000007328 -0.000060360 -0.000016063 0.000031590 -0.000012506 0.000024279 -0.000002551 0.000011158 -0.000002029 0.000008983 0.000000689 0.000007469 0.000004478 -0.000005877 0.000002542 -0.000001606 0.000001924 0.000002074 -0.000004855 0.000002171 -0.000002760 -0.000002558 0.000001246 0.000003358 0.000002970 -0.000004748 0.000006616 0.000007882 -0.000003654 0.000007701 0.000001026 0.000003627 -0.000000499 -0.000004698 -0.000001586 -0.000006178 -0.000002837 -0.000003087 -0.000011223 0.000001882 0.000000602 0.000005575 -0.000001236 -0.000002171 -0.000003505 0.000012398 0.000001935 -0.000003540 0.000005514 0.000000644 -0.000000265 0.000004546 -0.000004211 0.000000154 0.000002282 0.000000471 0.000002852 -0.000008566 -0.000000785 -0.000002656 0.000001893 0.000001302 0.000002582 -0.000006347 0.000002264 -0.000001221 -0.000001828 234.18799999999987 AuxInfo=1/0/N:14,19,17,18,15,16,9,10,12,6,7,8,11,4,3,5,13,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:34O1NC3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s3s4;s3;s4;s5s9;s6;s8;s1s2s12;s8;s11;s11;s15;s16;s17s18;s6;s6;s7;s9;s10;s2;s12;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000224427 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C17H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.18799999999987 0 1 AuxInfo=1/0/N:14,19,17,18,15,16,9,10,12,6,7,8,11,4,3,5,13,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:34O1NC3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s3s4;s3;s4;s5s9;s6;s8;s1s2s12;s8;s11;s11;s15;s16;s17s18;s6;s6;s7;s9;s10;s2;s12;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29041.inp" -scrdir="/scratch/" chk=000224427-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224427 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 16 14 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 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 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 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 (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| 0.000167 0.000043 0.022152 0.006510 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.330034e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1255.1916129154 220 516 220 66 66 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.18799999999987 AuxInfo=1/0/N:14,19,17,18,15,16,9,10,12,6,7,8,11,4,3,5,13,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:34O1NC3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s3s4;s3;s4;s5s9;s6;s8;s1s2s12;s8;s11;s11;s15;s16;s17s18;s6;s6;s7;s9;s10;s2;s12;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333837 0.000000 4.183420 2.439159 0.000000 6.415857 4.248899 2.479549 0.000000 3.635750 1.396037 1.433540 2.852907 0.000000 7.926239 5.775586 3.879645 1.527081 4.379627 0.000000 5.605698 3.726007 1.424538 1.406941 2.451891 2.556255 0.000000 3.686903 2.811800 1.464488 3.834853 2.490686 5.098552 2.543045 0.000000 6.046025 3.725670 2.842425 1.426000 2.446018 2.565509 2.431365 4.306250 0.000000 4.782242 2.450267 2.473202 2.463617 1.421281 3.859735 2.818023 3.798228 1.401895 0.000000 8.805847 6.585693 4.947159 2.577894 5.225385 1.529239 3.740194 6.220404 3.108013 4.454481 0.000000 2.434842 2.419085 2.459373 4.938594 2.829255 6.316265 3.781694 1.382675 5.104700 4.250506 7.371443 0.000000 1.271626 1.416551 2.913004 5.191400 2.498198 6.689064 4.336377 2.509687 4.943567 3.782904 7.611722 1.465670 0.000000 4.952574 4.326901 2.579927 4.413080 3.880379 5.348558 3.006369 1.515103 5.256315 5.052900 6.538735 2.517734 3.893732 0.000000 8.701021 6.573819 5.070110 3.105001 5.308852 2.564514 4.035170 6.259335 3.502095 4.627401 1.419455 7.335673 7.551591 6.601797 0.000000 9.993186 7.714359 6.206309 3.747575 6.368393 2.560546 5.004451 7.521038 4.045351 5.423422 1.417193 8.656781 8.822251 7.846509 2.438248 0.000000 9.790282 7.678606 6.382183 4.461235 6.489390 3.864717 5.423951 7.563440 4.635409 5.694944 2.461265 8.574644 8.700060 7.927300 1.411757 2.818658 0.000000 10.958684 8.678796 7.321512 4.933673 7.385076 3.865267 6.183138 8.641055 5.061368 6.361823 2.463311 9.733277 9.827305 8.994865 2.821834 1.414394 2.443153 0.000000 10.870870 8.667329 7.401487 5.227423 7.442223 4.379353 6.362547 8.664080 5.313504 6.484120 2.850433 9.701245 9.777000 9.034639 2.451173 2.449632 1.415271 1.413124 0.000000 8.374734 6.212505 4.431768 2.163880 4.844112 1.108529 3.183460 5.647257 2.944728 4.234487 2.154133 6.832871 7.159491 5.904347 3.454052 2.613880 4.613947 4.025715 4.846629 0.000000 8.213604 6.221781 4.039567 2.152776 4.852940 1.108451 2.616456 5.023562 3.457691 4.614961 2.164100 6.344869 6.947129 4.955158 2.947049 3.183020 4.242744 4.413447 4.843807 1.769800 0.000000 6.249884 4.609566 2.175967 2.161855 3.443775 2.749750 1.096058 2.769842 3.425107 3.914078 3.997931 4.140319 4.985756 2.631373 4.307473 5.254726 5.701451 6.451230 6.643020 3.373958 2.346195 0.000000 6.944609 4.611056 3.938336 2.181649 3.437622 2.761507 3.423575 5.402095 1.095960 2.164368 2.869161 6.171908 5.908751 6.326707 3.366630 3.480756 4.277275 4.369822 4.715263 2.962414 3.818062 4.328803 0.000000 4.884567 2.691353 3.465123 3.456563 2.183164 4.736263 3.914700 4.672309 2.171736 1.096680 5.137260 4.883105 4.107815 6.021392 5.260959 5.948041 6.153460 6.752947 6.848800 5.024546 5.585940 5.010753 2.495608 0.000000 2.501090 1.024896 3.369016 4.842619 2.100317 6.348795 4.547919 3.836305 4.044228 2.651017 7.029161 3.337592 2.071307 5.351352 6.999535 8.062648 7.998130 8.946697 8.921933 6.733199 6.919211 5.504110 4.755175 2.453469 0.000000 2.668157 3.392230 3.467151 5.935825 3.921934 7.253549 4.698074 2.163910 6.183306 5.342953 8.337286 1.093785 2.169124 2.747913 8.271013 9.643550 9.506414 10.726429 10.669327 7.771094 7.178200 4.884994 7.256679 5.948501 4.216845 0.000000 4.937304 4.831369 3.500589 5.499099 4.659574 6.448945 4.092658 2.169208 6.274906 5.938492 7.629147 2.618101 4.083722 1.101983 7.640939 8.944151 8.939491 10.080756 10.082974 6.989679 6.026974 3.722033 7.358232 6.839845 5.830449 2.382053 0.000000 5.629859 4.840271 2.892678 4.322192 4.237643 5.090148 2.985653 2.176746 5.295331 5.269052 6.126761 3.253638 4.545683 1.106526 6.032684 7.476041 7.299092 8.535571 8.462713 5.795504 4.574573 2.424516 6.317781 6.276879 5.848156 3.519879 1.786576 0.000000 5.629559 4.840240 2.891886 4.320583 4.237274 5.074281 2.983885 2.176398 5.296164 5.269808 6.408786 3.253238 4.545336 1.106454 6.693408 7.620703 8.069383 8.857938 9.059169 5.462497 4.608021 2.422306 6.322297 6.278567 5.848363 3.519422 1.786797 1.780087 0.000000 7.917594 5.914166 4.375911 2.867231 4.711526 2.763760 3.472006 5.448049 3.367577 4.272365 2.178079 6.494864 6.775224 5.779411 1.096792 3.432560 2.176934 3.918595 3.443630 3.818710 2.970245 3.730184 3.546211 4.993791 6.414553 7.386689 6.775476 5.153008 6.004563 0.000000 10.285590 8.004637 6.481061 4.011424 6.655262 2.759455 5.261372 7.789612 4.323528 5.706762 2.177342 8.936340 9.111920 8.089458 3.434064 1.097515 3.916167 2.177698 3.441560 2.349965 3.375572 5.481957 3.744619 6.223804 8.351889 9.919559 9.187377 7.827719 7.726652 4.340784 0.000000 9.923661 7.934834 6.768866 5.141105 6.851535 4.738942 5.946168 7.852659 5.266003 6.151956 3.451050 8.784809 8.891505 8.218578 2.175732 3.914696 1.096048 3.437446 2.180007 5.583458 5.031967 6.216500 4.996066 6.563038 8.233050 9.671531 9.169411 7.514963 8.488940 2.503483 5.012208 0.000000 11.897426 9.592693 8.287319 5.856758 8.307313 4.737859 7.141638 9.627389 5.920380 7.219098 3.452354 10.717247 10.777782 9.982129 3.917782 2.178411 3.438551 1.095965 2.179346 4.702520 5.285161 7.404476 5.134223 7.536651 9.814717 11.721692 11.074743 9.553667 9.786065 5.014536 2.503606 4.346273 0.000000 11.751991 9.573138 8.411389 6.292685 8.396448 5.475071 7.415313 9.662593 6.300401 7.409344 3.946183 10.663962 10.694795 10.044111 3.444586 3.444073 2.183129 2.181337 1.095751 5.921298 5.916526 7.698724 5.651464 7.688431 9.773617 11.627023 11.076555 9.435863 10.106795 4.348976 4.347761 2.514181 2.514278 0.000000 C17H15NO 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 0 234.18799999999987 AuxInfo=1/0/N:14,19,17,18,15,16,9,10,12,6,7,8,11,4,3,5,13,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:34O1NC3C3C3CC3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s2s3;s4;s3s4;s3;s4;s5s9;s6;s8;s1s2s12;s8;s11;s11;s15;s16;s17s18;s6;s6;s7;s9;s10;s2;s12;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9938572 0.1614177 0.1515931 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= 10440 NPrTT= 53745 LenC2= 9081 LenP2D= 29706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.13D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 211 212 212 212 212 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -785.448419767036 -785.347744977154 0.100674789882 -785.635079389796 -0.287334412642 -785.677368968750 -0.042289578955 -785.760564574171 -0.083195605421 -785.775347591542 -0.014783017371 -785.776842806437 -0.001495214895 -785.777102860691 -0.000260054254 -785.777129958030 -0.000027097339 -785.777191028702 -0.000061070672 -785.777189978397 0.000001050305 -785.777191545099 -0.000001566702 -785.777191593414 -0.000000048315 -785.777191649606 -0.000000056192 -785.777191659073 -0.000000009467 -785.777191659312 -0.000000000239 -785.777191659367 -0.000000000055 -785.777191659338 0.000000000029 -785.777191659 18 7.817383665985e+02 -4.336873691239e+03 1.514166520066e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907151. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 8.23D+02 1.69D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 2.38D+02 2.69D+00. 102 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 8.63D-01 7.56D-02. 102 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 4.98D-04 2.45D-03. 72 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 7.04D-08 3.30D-05. 13 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 6.81D-12 1.98D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 1.93D-15 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 496 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.691 5.493 162.894 23.287 -2.383 131.896 589.581 -7.720 326.030 78.356 -10.227 256.032 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2472.600S Sat Dec 2 11:03:58 2017 -18.72569 -14.04790 -9.99999 -9.96921 -9.94185 -9.93069 -9.92446 -9.92155 -9.92114 -9.91912 -9.91801 -9.91456 -9.91245 -9.91084 -9.91024 -9.90956 -9.90918 -9.90722 -9.90715 -0.94258 -0.87395 -0.79351 -0.78024 -0.75852 -0.72125 -0.68560 -0.68044 -0.67704 -0.66034 -0.62691 -0.58269 -0.56471 -0.55969 -0.54904 -0.52997 -0.50362 -0.48811 -0.46260 -0.45175 -0.42575 -0.41803 -0.41475 -0.40732 -0.40194 -0.39974 -0.38394 -0.37812 -0.37690 -0.36973 -0.36707 -0.35587 -0.34923 -0.34195 -0.33296 -0.32474 -0.31882 -0.31122 -0.30428 -0.29916 -0.27891 -0.26612 -0.23018 -0.22409 -0.22338 -0.20030 -0.19356 -0.08646 -0.04645 -0.04369 -0.03939 -0.02731 0.03888 0.05942 0.07416 0.08483 0.09202 0.09799 0.10193 0.10992 0.11440 0.12599 0.12930 0.13295 0.13609 0.14092 0.14758 0.15132 0.15420 0.15822 0.16176 0.16493 0.17734 0.18505 0.19073 0.19897 0.21391 0.21963 0.23190 0.23666 0.23894 0.24710 0.25911 0.26209 0.26726 0.27093 0.27781 0.27966 0.28617 0.29530 0.30012 0.30838 0.31679 0.32134 0.32404 0.33452 0.34020 0.34775 0.34898 0.35315 0.35503 0.35997 0.36789 0.37849 0.38396 0.38817 0.39574 0.40193 0.40519 0.40746 0.41059 0.41456 0.42302 0.43021 0.43370 0.43912 0.44544 0.45017 0.46326 0.47286 0.48769 0.49574 0.50464 0.52154 0.52968 0.53342 0.56196 0.57345 0.57744 0.60161 0.61026 0.62018 0.62380 0.63861 0.63988 0.64187 0.65247 0.67067 0.70001 0.72955 0.74355 0.75864 0.78103 0.79302 0.80116 0.81624 0.84842 0.85917 0.87268 0.88347 0.90095 0.90943 0.92204 0.93923 0.95974 0.96801 0.97182 0.99251 1.00223 1.02664 1.03294 1.05654 1.06270 1.06876 1.08336 1.10531 1.13612 1.14283 1.14433 1.17298 1.19271 1.20320 1.25116 1.31835 1.33167 1.33950 1.36711 1.39448 1.43757 1.45540 1.48593 1.72047 22.26359 22.34549 22.46981 22.52114 22.53615 22.55222 22.57622 22.60863 22.61622 22.63625 22.66774 22.67210 22.68959 22.73095 22.74201 22.77236 22.79021 31.49068 41.58122 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 O N 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 -0.267962 -0.413488 0.223178 0.541174 0.284870 -0.724719 -0.644247 0.379093 -0.367130 -0.401585 0.497901 -0.458249 0.052349 -0.813409 -0.377411 -0.449716 -0.225273 -0.221418 -0.248260 0.226520 0.230166 0.249925 0.250214 0.232213 0.326741 0.250189 0.239366 0.236821 0.237512 0.240684 0.232006 0.226294 0.226278 0.229373 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 O N C C C C C C C C C C C C C C C C C -0.267962 -0.086747 0.223178 0.541174 0.284870 -0.268033 -0.394323 0.379093 -0.116916 -0.169372 0.497901 -0.208060 0.052349 -0.099710 -0.136727 -0.217709 0.001020 0.004860 -0.018887 0.00000 -1.85359199e+00 7.18139767e-01 -3.53632435e-01 3.06691070e+02 5.49278123e+00 1.62894245e+02 2.32865424e+01 -2.38297493e+00 1.31896466e+02 -5.9912 -0.0007 -0.0004 0.0007 1.5416 6.2691 19.1493 26.5277 42.3039 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0521 26.5065 42.2955 87.1065 151.5694 162.0360 171.4528 188.3582 215.4943 216.7776 281.8175 313.6368 332.3897 356.4158 404.0283 419.5636 442.1199 468.8931 491.2426 515.8463 524.9076 550.3643 570.8125 601.0501 617.9752 640.5368 671.0205 704.2140 720.2808 733.0966 752.2707 766.9029 797.7869 833.8617 844.9942 854.7700 872.7313 893.2702 912.0974 922.3657 932.2763 955.3623 967.4735 977.6302 990.7156 996.0849 1006.5285 1026.7271 1046.4994 1069.3875 1082.3559 1155.0740 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