Gaussian 09 GINC-KIMIK2064 CBGUSER 000237499 EM64L-G09RevD.01 10-Jan-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 226.23219999999986 0 1 AuxInfo=1/0/N:17,13,14,16,15,9,10,12,11,4,3,6,8,7,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.2/rA:30SN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1;s2s7;s6;s6;s7;s8;s9;s10;s11;s12s15;s13s14;s3;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6209.inp" -scrdir="/scratch/" chk=000237499.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 000237499 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 32 14 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 31.9720718 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 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 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 (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 1 1 2 2 3 3 3 3 4 4 4 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 5 7 5 8 4 5 18 19 6 20 21 9 10 8 11 12 13 22 14 23 15 24 16 25 17 26 17 27 16 28 29 30 1.8174 1.7469 1.3002 1.4241 1.5375 1.4808 1.1187 1.1133 1.5062 1.1102 1.1106 1.4027 1.4033 1.4223 1.3897 1.4022 1.3975 1.0889 1.3974 1.0875 1.3973 1.0884 1.3943 1.0894 1.3985 1.0888 1.3985 1.0886 1.4068 1.0894 1.0902 1.0876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 4 4 4 5 5 18 3 3 3 6 6 20 1 1 2 4 4 9 1 1 8 2 2 7 6 6 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 17 11 11 16 12 12 15 13 13 14 1 2 3 3 3 3 3 3 4 4 4 4 4 4 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 14 15 15 15 16 16 16 17 17 17 7 8 5 18 19 18 19 19 6 20 21 20 21 21 2 3 3 9 10 10 8 11 11 7 12 12 13 22 22 14 23 23 15 24 24 16 25 25 17 26 26 17 27 27 16 28 28 15 29 29 14 30 30 90.0427 112.542 113.1451 109.2862 109.8276 109.2968 109.6106 105.3803 111.7597 110.6715 108.8338 110.4466 110.0775 104.8134 113.3448 118.7536 127.8812 120.3216 120.0331 119.6453 109.2227 129.2709 121.5064 114.8458 125.0158 120.1383 120.0388 120.1417 119.8177 120.0636 120.1592 119.7769 117.8548 121.2328 120.9124 118.1089 120.064 121.827 120.2523 119.7822 119.9652 120.2173 119.8349 119.9476 121.0966 119.6032 119.3002 121.2949 119.5108 119.1944 119.7824 120.1056 120.1117 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 8 8 5 5 5 5 5 18 18 18 19 19 19 4 4 18 18 19 19 3 3 20 20 21 21 4 4 10 10 4 4 9 9 1 1 11 11 1 1 8 8 2 2 7 7 6 6 22 22 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 28 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 5 5 7 7 5 5 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 16 16 16 16 2 3 8 11 1 3 7 12 6 20 21 6 20 21 6 20 21 1 2 1 2 1 2 9 10 9 10 9 10 13 22 13 22 14 23 14 23 2 12 2 12 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 16 28 16 28 15 29 15 29 14 30 14 30 13 30 13 30 12 29 12 29 0.4016 178.8886 -0.1755 179.8284 -0.4975 -178.8169 0.367 -179.6579 72.7866 -50.7602 -165.4317 -49.2417 -172.7885 72.54 -164.3842 72.0689 -42.6025 61.8 -119.9602 -176.1776 2.0622 -61.1495 117.0904 -92.3251 87.6872 31.3487 -148.639 146.6123 -33.3753 -179.8847 0.5924 0.103 -179.4199 179.8429 -0.3477 -0.1449 179.6645 -0.0541 179.9694 179.9423 -0.0342 -179.9892 0.0322 0.0151 -179.9635 -179.9532 0.113 0.0207 -179.9131 0.042 -179.768 179.5665 -0.2436 0.042 179.9352 -179.7681 0.125 0.0163 -179.983 179.9949 -0.0044 0.0103 -179.9845 179.9429 -0.052 -0.1453 -179.9651 179.6644 -0.1554 0.1032 179.923 -179.7899 0.03 -0.0296 179.9652 179.9697 -0.0354 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 180 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7902 LenP2D= 25727. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.92D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00354 0.00755 0.01494 0.01639 0.01798 0.01841 0.02031 0.02058 0.02067 0.02082 0.02084 0.02090 0.02102 0.02106 0.02112 0.02116 0.02118 0.02119 0.02122 0.02173 0.02275 0.03557 0.04071 0.04477 0.05162 0.05465 0.08870 0.09591 0.12793 0.12857 0.14018 0.15944 0.15999 0.16000 0.16000 0.16002 0.16003 0.16010 0.16026 0.16120 0.20975 0.21581 0.22008 0.22025 0.22089 0.22516 0.23312 0.23899 0.24731 0.25104 0.25326 0.27558 0.28896 0.29518 0.31711 0.32248 0.32481 0.32719 0.33198 0.34386 0.34808 0.34888 0.34900 0.34955 0.34963 0.34991 0.35055 0.35097 0.35470 0.38974 0.41610 0.41654 0.42142 0.42626 0.44065 0.45323 0.45574 0.45789 0.45907 0.45969 0.46989 0.52261 0.61279 RFO step: Lambda=-3.81548905D-08. 1 2 0.00151822 0.00000081 0.00000046 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 3.55494 3.42103 2.47866 2.66817 2.95689 2.83717 2.08677 2.09376 2.87627 2.09068 2.09109 2.68044 2.68136 2.71149 2.66225 2.67252 2.67090 2.07275 2.66997 2.07461 2.67123 2.06771 2.66224 2.06712 2.67165 2.07117 2.67273 2.07126 2.68577 2.06997 2.06948 2.07084 1.51694 1.97219 1.99340 1.91716 1.89312 1.86890 1.90758 1.88066 1.97735 1.90042 1.86920 1.92707 1.91939 1.86629 1.99678 2.07856 2.20785 2.11306 2.10156 2.06837 1.92619 2.23879 2.11821 2.01268 2.18005 2.09045 2.10798 2.08492 2.09029 2.11024 2.08466 2.08827 2.06111 2.11882 2.10325 2.07651 2.07969 2.12698 2.09799 2.09073 2.09447 2.09570 2.09275 2.09473 2.11201 2.08182 2.08936 2.10808 2.08895 2.08616 2.08610 2.09885 2.09823 0.00188 -3.14106 -0.00205 3.14098 -0.00111 -3.14124 -0.00060 -3.14042 1.15323 -0.99830 -3.01053 -0.94656 -3.09810 1.17286 -2.99797 1.13368 -0.87855 1.07495 -2.06817 -3.08171 0.05836 -1.04910 2.09097 -1.62192 1.49788 0.51487 -2.64850 2.57028 -0.59310 3.11895 -0.02309 -0.00126 3.13988 -3.11918 0.02797 0.00118 -3.13486 0.00203 -3.14123 -3.14088 -0.00096 3.14037 -0.00043 0.00035 -3.14045 3.14068 0.00083 0.00093 -3.13892 0.00058 3.14150 -3.14056 0.00037 -0.00042 -3.13761 3.13560 -0.00158 0.00027 -3.14125 3.14108 -0.00044 -0.00032 -3.14111 3.13948 -0.00131 0.00021 3.13940 -3.14072 -0.00152 -0.00028 -3.13948 3.13690 -0.00230 -0.00029 3.14050 3.14123 -0.00117 -0.00006 0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00005 -0.00006 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00111 -0.00108 -0.00117 -0.00114 -0.00101 -0.00099 0.00000 -0.00002 -0.00002 -0.00005 0.00000 0.00001 0.00003 0.00003 0.00016 0.00003 0.00007 -0.00006 -0.00006 -0.00006 0.00005 0.00006 -0.00013 -0.00006 0.00001 0.00008 -0.00001 0.00001 0.00002 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00004 0.00003 -0.00003 -0.00004 0.00004 0.00003 0.00001 0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00005 -0.00003 -0.00003 -0.00001 3.55467 3.42097 2.47878 2.66819 2.95687 2.83726 2.08675 2.09374 2.87629 2.09066 2.09108 2.68044 2.68135 2.71151 2.66227 2.67249 2.67088 2.07276 2.66995 2.07462 2.67118 2.06773 2.66223 2.06713 2.67165 2.07117 2.67273 2.07126 2.68579 2.06997 2.06946 2.07084 1.51700 1.97206 1.99325 1.91726 1.89304 1.86876 1.90764 1.88088 1.97739 1.90039 1.86912 1.92702 1.91936 1.86646 1.99685 2.07877 2.20757 2.11302 2.10161 2.06836 1.92612 2.23894 2.11812 2.01275 2.17996 2.09048 2.10799 2.08490 2.09029 2.11025 2.08466 2.08827 2.06116 2.11879 2.10323 2.07656 2.07962 2.12700 2.09797 2.09074 2.09447 2.09569 2.09275 2.09473 2.11203 2.08176 2.08940 2.10801 2.08898 2.08619 2.08611 2.09885 2.09822 0.00182 -3.14081 -0.00211 3.14102 -0.00094 -3.14140 -0.00082 -3.14050 1.15268 -0.99878 -3.01115 -0.94692 -3.09838 1.17244 -2.99860 1.13313 -0.87924 1.07623 -2.06654 -3.08048 0.05994 -1.04766 2.09276 -1.62303 1.49680 0.51371 -2.64964 2.56926 -0.59409 3.11896 -0.02311 -0.00128 3.13983 -3.11918 0.02798 0.00121 -3.13482 0.00219 -3.14120 -3.14082 -0.00102 3.14030 -0.00049 0.00040 -3.14039 3.14055 0.00077 0.00094 -3.13884 0.00057 3.14151 -3.14054 0.00040 -0.00042 -3.13761 3.13560 -0.00160 0.00028 -3.14127 3.14108 -0.00047 -0.00027 -3.14108 3.13945 -0.00135 0.00024 3.13944 -3.14070 -0.00151 -0.00032 -3.13951 3.13687 -0.00232 -0.00035 3.14046 3.14120 -0.00118 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000010 0.005979 0.001518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.566448e-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 1 1 2 2 3 3 3 3 4 4 4 6 6 7 7 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 5 7 5 8 4 5 18 19 6 20 21 9 10 8 11 12 13 22 14 23 15 24 16 25 17 26 17 27 16 28 29 30 1.8812 1.8103 1.3117 1.4119 1.5647 1.5014 1.1043 1.108 1.5221 1.1063 1.1066 1.4184 1.4189 1.4349 1.4088 1.4142 1.4134 1.0969 1.4129 1.0978 1.4136 1.0942 1.4088 1.0939 1.4138 1.096 1.4143 1.0961 1.4212 1.0954 1.0951 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 4 4 4 5 5 18 3 3 3 6 6 20 1 1 2 4 4 9 1 1 8 2 2 7 6 6 13 6 6 14 7 7 15 8 8 16 9 9 17 10 10 17 11 11 16 12 12 15 13 13 14 1 2 3 3 3 3 3 3 4 4 4 4 4 4 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 14 15 15 15 16 16 16 17 17 17 7 8 5 18 19 18 19 19 6 20 21 20 21 21 2 3 3 9 10 10 8 11 11 7 12 12 13 22 22 14 23 23 15 24 24 16 25 25 17 26 26 17 27 27 16 28 28 15 29 29 14 30 30 86.9141 112.9983 114.2134 109.8449 108.4679 107.08 109.2964 107.7541 113.294 108.8863 107.0973 110.4131 109.9728 106.9304 114.4068 119.0926 126.5005 121.0695 120.4105 118.5086 110.3626 128.2731 121.3643 115.318 124.9077 119.7742 120.7783 119.4569 119.7649 120.9078 119.4422 119.6493 118.093 121.3995 120.5075 118.9755 119.1575 121.8669 120.2059 119.79 120.0041 120.0746 119.9058 120.0192 121.0091 119.2794 119.7115 120.7839 119.6882 119.5279 119.5249 120.2552 120.2198 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 5 5 8 8 5 5 5 5 5 18 18 18 19 19 19 4 4 18 18 19 19 3 3 20 20 21 21 4 4 10 10 4 4 9 9 1 1 11 11 1 1 8 8 2 2 7 7 6 6 22 22 6 6 23 23 7 7 24 24 8 8 25 25 9 9 26 26 10 10 27 27 11 11 28 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 5 5 7 7 5 5 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 16 16 16 2 3 8 11 1 3 7 12 6 20 21 6 20 21 6 20 21 1 2 1 2 1 2 9 10 9 10 9 10 13 22 13 22 14 23 14 23 2 12 2 12 15 24 15 24 16 25 16 25 17 26 17 26 17 27 17 27 16 28 16 28 15 29 15 29 14 30 14 30 13 30 13 30 12 29 12 0.1078 -179.9693 -0.1177 179.9646 -0.0635 -179.9797 -0.0342 -179.9329 66.0753 -57.1984 -172.4908 -54.2341 -177.5079 67.1997 -171.771 64.9553 -50.3371 61.5898 -118.4975 -176.5688 3.3439 -60.1091 119.8036 -92.9294 85.8225 29.5001 -151.7481 147.266 -33.9822 178.703 -1.3231 -0.0721 179.9018 -178.7157 1.6025 0.0677 -179.6141 0.1163 -179.9794 -179.9594 -0.0551 179.9297 -0.0248 0.0201 -179.9344 179.9476 0.0475 0.0531 -179.847 0.0331 179.9948 -179.9407 0.0209 -0.0242 -179.7719 179.6569 -0.0908 0.0156 -179.9803 179.9706 -0.0254 -0.0182 -179.9722 179.879 -0.075 0.0118 179.8745 -179.9497 -0.087 -0.0162 -179.879 179.7312 -0.1316 -0.0168 179.9373 179.9791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 226.23219999999986 AuxInfo=1/0/N:17,13,14,16,15,9,10,12,11,4,3,6,8,7,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.2/rA:30SN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1;s2s7;s6;s6;s7;s8;s9;s10;s11;s12s15;s13s14;s3;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.620304 0.000000 2.843380 2.499481 0.000000 3.341573 3.579768 1.537452 0.000000 1.817401 1.300151 1.480782 2.519163 0.000000 4.138497 3.792460 2.519817 1.506235 3.139196 0.000000 1.746857 2.398577 3.959491 4.670726 2.521742 5.091772 0.000000 2.590494 1.424062 3.709649 4.639316 2.266699 4.830552 1.422346 0.000000 4.050777 3.837858 3.376103 2.523844 3.405788 1.402740 4.702847 4.530094 0.000000 5.432482 4.645355 3.330930 2.520666 4.179417 1.403289 6.298965 5.824802 2.425737 0.000000 2.838287 3.698843 5.330087 5.953420 3.908492 6.329815 1.389661 2.453594 5.765285 7.571481 0.000000 3.935716 2.507130 4.977659 5.924995 3.599404 5.924509 2.447857 1.402205 5.496442 6.787762 2.852743 0.000000 5.291911 4.715897 4.595903 3.807223 4.571863 2.425513 5.658147 5.317752 1.397452 2.796411 6.605469 6.024510 0.000000 6.409275 5.392616 4.563400 3.805387 5.173103 2.426264 7.038278 6.454429 2.797196 1.397421 8.226029 7.219974 2.419586 0.000000 4.075265 4.204470 6.254882 6.979872 4.777727 7.177675 2.387047 2.785912 6.530158 8.314161 1.397269 2.441508 7.166439 8.819450 0.000000 4.500673 3.743564 6.107697 6.965604 4.654184 7.002701 2.773267 2.398432 6.412707 7.971167 2.441724 1.394285 6.907447 8.371611 1.406822 0.000000 6.353834 5.426671 5.086549 4.310465 5.340143 2.804236 6.764197 6.235231 2.424450 2.423946 7.802143 6.876220 1.398514 1.398454 8.303787 7.887948 0.000000 3.799291 2.649225 1.118693 2.179767 2.130501 2.687190 4.624648 4.042310 3.681158 3.042888 6.013979 5.125077 4.675466 4.193404 6.765389 6.392065 4.890394 0.000000 3.077589 3.189055 1.113269 2.182715 2.130410 3.463177 4.358426 4.277838 4.387150 4.191605 5.669047 5.565785 5.654788 5.505245 6.671682 6.626426 6.127907 1.775237 0.000000 2.879712 3.907049 2.191184 1.110167 2.729589 2.160904 4.388024 4.689049 2.677400 3.384897 5.539289 6.032994 4.048104 4.546028 6.694002 6.898986 4.812809 3.107202 2.613032 0.000000 4.234990 4.522755 2.167877 1.110619 3.445278 2.156564 5.674949 5.653608 3.376545 2.674843 6.956467 6.943880 4.536187 4.042582 8.019791 8.012052 4.804231 2.585773 2.397990 1.759664 0.000000 3.322199 3.652102 3.459900 2.733589 3.149387 2.165040 3.954800 4.058866 1.088910 3.414645 4.901335 5.082520 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AuxInfo=1/0/N:17,13,14,16,15,9,10,12,11,4,3,6,8,7,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.2/rA:30SN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1;s2s7;s6;s6;s7;s8;s9;s10;s11;s12s15;s13s14;s3;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.701574 0.000000 2.922246 2.513422 0.000000 3.443343 3.623511 1.564719 0.000000 1.881193 1.311652 1.501365 2.574770 0.000000 4.150199 3.809879 2.578489 1.522057 3.165181 0.000000 1.810332 2.405229 4.006383 4.758319 2.539592 5.072303 0.000000 2.672793 1.411937 3.725652 4.691203 2.271814 4.811094 1.434858 0.000000 4.013100 3.934187 3.460240 2.560653 3.465974 1.418429 4.673894 4.565794 0.000000 5.444833 4.576319 3.388357 2.552723 4.169293 1.418917 6.218728 5.709166 2.438542 0.000000 2.901986 3.718902 5.400018 6.067254 3.946163 6.315606 1.408804 2.479470 5.722429 7.488478 0.000000 4.026262 2.505793 4.997208 5.977608 3.616170 5.906581 2.464597 1.414235 5.555304 6.641735 2.870501 0.000000 5.218559 4.774167 4.689679 3.861082 4.609764 2.461978 5.548273 5.283965 1.413378 2.819103 6.455101 6.002629 0.000000 6.387916 5.317347 4.637280 3.856448 5.160960 2.463553 6.902828 6.300602 2.821866 1.412885 8.065404 7.022525 2.443343 0.000000 4.163246 4.228786 6.323555 7.090491 4.823162 7.166284 2.420412 2.821348 6.521374 8.201966 1.413553 2.460524 7.038171 8.621761 0.000000 4.603907 3.761785 6.157753 7.052891 4.693965 6.991659 2.809264 2.432103 6.449725 7.832641 2.467400 1.408799 6.837314 8.157581 1.421250 0.000000 6.296546 5.407239 5.178468 4.372353 5.349413 2.850497 6.613587 6.114944 2.450923 2.449375 7.607571 6.730377 1.413776 1.414348 8.092346 7.698171 0.000000 3.845817 2.606634 1.104270 2.200204 2.108884 2.791955 4.611314 3.992870 3.825987 3.142918 6.018971 5.073697 4.843461 4.323721 6.762066 6.366944 5.053733 0.000000 3.134162 3.211175 1.107970 2.185017 2.140350 3.507867 4.411711 4.305421 4.425559 4.284608 5.749372 5.601869 5.718461 5.610179 6.755610 6.694268 6.222121 1.786946 0.000000 2.998811 3.997245 2.189299 1.106341 2.803959 2.171474 4.544024 4.811761 2.706971 3.421210 5.731864 6.168197 4.100000 4.604343 6.893852 7.078070 4.878807 3.102673 2.537516 0.000000 4.378798 4.524056 2.165845 1.106555 3.484857 2.166035 5.780212 5.683186 3.407509 2.706252 7.100703 6.959699 4.587916 4.093603 8.140665 8.080247 4.866020 2.544779 2.413779 1.778051 0.000000 3.290258 3.850454 3.549693 2.765511 3.264154 2.178352 4.016306 4.223204 1.096853 3.433951 4.949671 5.291502 2.177144 3.918711 5.871156 6.017334 3.442479 4.170736 4.393871 2.501340 3.733652 0.000000 5.912445 4.959031 3.425808 2.752384 4.498863 2.179442 6.791904 6.228739 3.434687 1.097837 8.129319 7.186901 3.916920 2.176266 8.864877 8.452251 3.441605 2.989263 4.138775 3.747826 2.509647 4.342918 0.000000 3.138278 4.593124 5.932450 6.455806 4.575065 6.800000 2.188199 3.477249 6.155702 8.068354 1.094186 3.964653 6.945389 8.689212 2.183055 3.459157 8.191683 6.683137 6.175680 5.943591 7.459989 5.251932 8.721437 0.000000 4.836503 2.762614 5.244340 6.277707 4.039164 6.089682 3.452122 2.168882 5.855283 6.605114 3.964224 1.093873 6.167399 6.885200 3.462181 2.192819 6.680645 5.086219 5.903727 6.642333 7.192103 5.787628 7.084798 5.058404 0.000000 5.525291 5.269982 5.507750 4.735983 5.196663 3.451174 5.652962 5.509764 2.176724 3.915105 6.348117 6.095189 1.096015 3.438179 6.846874 6.732463 2.179386 5.745025 6.520840 4.800342 5.535760 2.502427 5.012925 6.775295 6.335297 0.000000 7.394967 6.127722 5.429250 4.729300 6.050025 3.453201 7.872895 7.165022 3.917912 2.177567 9.051023 7.798777 3.438231 1.096063 9.541001 8.976910 2.180103 4.954215 6.352120 5.554227 4.796555 5.014759 2.502447 9.717404 7.539556 4.346484 0.000000 5.064900 5.323998 7.380101 8.100491 5.883857 8.164211 3.414449 3.916661 7.435892 9.222893 2.170832 3.447178 7.890104 9.596248 1.095379 2.182434 8.983235 7.848929 7.779425 7.834561 9.156377 6.729866 9.917667 2.504765 4.363763 7.590791 10.522887 0.000000 5.697962 4.666576 7.129768 8.043264 5.697597 7.893517 3.904270 3.426358 7.325242 8.639361 3.452030 2.170770 7.572577 8.852818 2.180233 1.095120 8.350697 7.244341 7.686536 8.119559 9.062525 6.953841 9.262029 4.353968 2.528797 7.408062 9.609119 2.503884 0.000000 7.252311 6.263762 6.236968 5.468180 6.332321 3.946337 7.416082 6.870731 3.444817 3.443410 8.314201 7.324069 2.181935 2.182071 8.675134 8.221591 1.095840 6.057593 7.293654 5.955090 5.941411 4.348059 4.347163 8.913889 7.202542 2.513995 2.514256 9.509889 8.771272 0.000000 0.7831060 0.2517868 0.2237735 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 44351 LenC2= 7897 LenP2D= 25686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.51D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1030.94287272964 -1030.91368364768 0.029189081955 -1031.14339459189 -0.229710944207 -1031.21601089582 -0.072616303925 -1031.25971755035 -0.043706654532 -1031.26274604105 -0.003028490705 -1031.26322355131 -0.000477510260 -1031.26326611419 -0.000042562872 -1031.26326918081 -0.000003066620 -1031.26332922599 -0.000060045183 -1031.26332960099 -0.000000375000 -1031.26332953338 0.000000067610 -1031.26332993540 -0.000000402022 -1031.26332995655 -0.000000021147 -1031.26332995901 -0.000000002463 -1031.26332995915 -0.000000000139 -1031.26332995916 -0.000000000013 -1031.26332995915 0.000000000014 -1031.26332996 18 1.027642457958e+03 -4.807506046428e+03 1.553093203184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00717368e-01 1.43214347e-01 -2.45546274e-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 16 7 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 -0.007763188 0.031007574 -0.029712767 0.009713743 -0.018174092 0.011486046 -0.006415478 0.010195339 0.018370753 -0.007826073 0.011203419 -0.009549500 0.003075337 0.000560112 0.002896368 0.002250981 0.010103178 -0.003932346 -0.001692455 -0.007042551 0.009641131 -0.014426664 0.001492988 0.011692803 0.004112256 -0.000600554 -0.002503320 -0.001338168 0.001286969 0.002520221 0.006049691 0.003768055 -0.010055967 -0.003884418 -0.002062091 0.005899625 0.004200342 -0.008114611 -0.005807971 -0.008390483 -0.001832906 0.006784960 0.008709765 -0.003257016 -0.004134754 0.007003404 -0.009165132 0.004353578 -0.003947302 -0.008899739 -0.000511578 0.005499251 0.000023177 -0.007386960 0.000490670 -0.002173595 -0.002545883 0.001432293 -0.001160241 0.002706080 0.001408221 -0.002040482 0.002322735 0.003609435 0.001902863 -0.003135115 -0.002218307 0.005439989 0.003041944 0.001745301 0.001500221 -0.003335133 -0.001474534 -0.000752166 0.002214401 0.001639357 -0.003701387 -0.002874920 -0.004344275 -0.001081226 0.002677182 0.003378967 -0.000778865 -0.002158010 0.001993947 -0.002643657 0.001275792 -0.002591615 -0.005003574 -0.000239399 0.031007574 0.007459355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1031.27167183846 -1031.27168907384 -0.000017235382 -1031.27168904428 0.000000029561 -1031.27168916189 -0.000000117613 -1031.27168919624 -0.000000034351 -1031.27168919858 -0.000000002337 -1031.27168919869 -0.000000000107 -1031.27168919871 -0.000000000021 -1031.27168919869 0.000000000018 -1031.27168920 9 1.026876277938e+03 -4.784048559672e+03 1.541872351256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 402653184 MDV= 183882774 LenX= 183882774 LenY= 183840717 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= 20910 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 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 -88.114437 -14.010726 -9.974869 -9.946144 -9.945799 -9.921123 -9.920444 -9.915907 -9.913933 -9.912820 -9.912513 -9.911558 -9.903327 -9.902366 -9.901938 -9.901887 -9.899842 -7.715778 -5.737450 -5.733585 -5.727083 -0.891371 -0.781485 -0.775003 -0.735382 -0.723261 -0.685644 -0.672154 -0.669734 -0.649328 -0.597327 -0.554200 -0.544864 -0.542007 -0.522978 -0.502942 -0.457430 -0.447688 -0.439454 -0.429813 -0.412162 -0.404934 -0.397815 -0.396083 -0.374609 -0.369534 -0.365237 -0.360684 -0.355007 -0.340603 -0.329183 -0.319168 -0.312827 -0.304288 -0.302329 -0.292983 -0.290463 -0.269506 -0.229321 -0.222601 -0.218963 -0.213957 -0.212766 -0.070140 -0.042536 -0.034872 -0.033489 -0.020131 -0.008074 0.037838 0.091252 0.096900 0.100047 0.107413 0.113718 0.118833 0.128752 0.132219 0.137300 0.138723 0.142476 0.148109 0.148813 0.158930 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0.85087 0.91161 0.84798 0.15426 0.14136 0.21116 1.17437 0.81411 0.75068 0.54536 0.86152 0.85551 0.90147 0.07490 0.12191 0.17954 1.17438 0.81408 0.75396 0.55002 0.87074 0.84365 0.90013 0.08955 0.15499 0.19476 1.17442 0.81415 0.75655 0.51652 0.84419 0.90990 0.84787 0.10682 0.08413 0.16734 1.17442 0.81415 0.75611 0.51710 0.85691 0.89912 0.84634 0.19389 0.00659 0.15875 1.17442 0.81417 0.75616 0.52914 0.88331 0.84106 0.87543 0.17962 0.11325 0.07102 1.17441 0.81418 0.75545 0.51842 0.87281 0.86072 0.87253 0.10049 0.19341 0.05249 1.17442 0.81418 0.75511 0.53280 0.84642 0.91871 0.83740 0.11658 0.14440 0.10124 0.50755 0.23869 0.50847 0.25952 0.51271 0.26207 0.51296 0.26718 0.51520 0.24777 0.51649 0.25603 0.51410 0.24060 0.51223 0.22837 0.51619 0.25907 0.51634 0.26047 0.51518 0.25492 0.51527 0.25309 0.51606 0.25698 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 S N 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 0.187678 -0.004865 -0.471691 -0.564225 -0.111827 0.504507 -0.335499 0.327161 -0.393332 -0.409780 -0.279355 -0.346256 -0.221886 -0.223384 -0.237572 -0.214906 -0.241260 0.253758 0.232008 0.225221 0.219856 0.237039 0.227477 0.245301 0.259392 0.224743 0.223192 0.229900 0.231645 0.226959 0.00000 7.31022352e-02 9.28938744e-02 -1.95092235e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1858 0.2361 -0.4959 0.5798 -97.2193 -98.2994 -105.5927 -5.9734 -7.3660 0.6853 3.1512 2.0711 -5.2223 -5.9734 -7.3660 0.6853 12.2697 -39.6284 20.8158 -23.0573 -46.9212 18.2872 1.9854 -16.8057 14.8222 -12.8705 -4814.1108 -1286.3820 -660.7167 -75.1693 -243.5204 3.1338 29.2654 -39.6547 2.4985 -955.3454 -914.4125 -317.4956 -18.9279 21.8381 -9.6056 0 -1031.2716892 4.766E-9 2.277E-5 2.3428421,1.539799,-3.8826412,-4.4410867,-5.4764134,0.5095343 C01 [X(C15H13N1S1)] 0.0731022 0.0928939 -0.1950922 @ -0.000045313 -0.000003850 0.000058265 -0.000023457 -0.000050734 0.000051897 -0.000033307 0.000007074 0.000055014 -0.000000752 -0.000005419 -0.000019242 0.000055549 0.000060573 -0.000126854 -0.000000335 0.000000602 -0.000001742 0.000042072 -0.000039684 0.000002197 -0.000005578 0.000039679 -0.000018995 -0.000006841 -0.000006644 -0.000002513 0.000004492 -0.000009453 -0.000007635 -0.000003175 -0.000005106 0.000016410 0.000012475 0.000001748 -0.000004179 0.000003335 0.000005473 -0.000000087 0.000003621 0.000002239 -0.000006187 -0.000006244 0.000007104 0.000010816 -0.000005161 -0.000000558 0.000011527 0.000001839 0.000001300 -0.000001888 0.000008425 -0.000010182 -0.000004129 -0.000006454 0.000001977 -0.000023240 0.000007920 -0.000007872 0.000003394 -0.000002568 -0.000004043 0.000002402 0.000001443 -0.000002398 0.000000194 -0.000003066 -0.000003664 -0.000005828 0.000002538 0.000000904 0.000005805 -0.000006891 0.000005750 0.000005008 0.000002654 0.000000340 0.000000326 0.000001881 -0.000000362 -0.000007405 0.000000229 0.000007572 0.000003409 -0.000003416 0.000006970 0.000005369 0.000004088 0.000000664 -0.000002108 226.23219999999986 AuxInfo=1/0/N:17,13,14,16,15,9,10,12,11,4,3,6,8,7,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.2/rA:30SN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1;s2s7;s6;s6;s7;s8;s9;s10;s11;s12s15;s13s14;s3;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000237499 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H13NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.23219999999986 0 1 AuxInfo=1/0/N:17,13,14,16,15,9,10,12,11,4,3,6,8,7,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.2/rA:30SN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1;s2s7;s6;s6;s7;s8;s9;s10;s11;s12s15;s13s14;s3;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6814.inp" -scrdir="/scratch/" chk=000237499-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 000237499 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 32 14 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 31.9720718 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 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 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 (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| 0.000124 0.000038 0.103467 0.031600 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.210959e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1184.0281778051 204 472 204 63 63 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 30 30 30 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 0 226.23219999999986 AuxInfo=1/0/N:17,13,14,16,15,9,10,12,11,4,3,6,8,7,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.2/rA:30SN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1;s2s7;s6;s6;s7;s8;s9;s10;s11;s12s15;s13s14;s3;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.701574 0.000000 2.922246 2.513422 0.000000 3.443343 3.623511 1.564720 0.000000 1.881194 1.311652 1.501366 2.574771 0.000000 4.150199 3.809878 2.578488 1.522056 3.165181 0.000000 1.810332 2.405230 4.006383 4.758319 2.539592 5.072303 0.000000 2.672794 1.411937 3.725652 4.691204 2.271814 4.811094 1.434859 0.000000 4.013101 3.934187 3.460240 2.560653 3.465974 1.418429 4.673894 4.565795 0.000000 5.444834 4.576319 3.388358 2.552723 4.169293 1.418917 6.218728 5.709167 2.438542 0.000000 2.901987 3.718903 5.400019 6.067255 3.946163 6.315606 1.408805 2.479470 5.722429 7.488479 0.000000 4.026263 2.505794 4.997208 5.977609 3.616170 5.906581 2.464598 1.414235 5.555305 6.641735 2.870501 0.000000 5.218559 4.774167 4.689679 3.861082 4.609764 2.461978 5.548273 5.283966 1.413378 2.819103 6.455101 6.002630 0.000000 6.387916 5.317347 4.637281 3.856448 5.160961 2.463554 6.902827 6.300602 2.821866 1.412885 8.065404 7.022525 2.443342 0.000000 4.163247 4.228787 6.323556 7.090492 4.823162 7.166284 2.420413 2.821349 6.521374 8.201967 1.413553 2.460524 7.038171 8.621761 0.000000 4.603907 3.761785 6.157753 7.052892 4.693965 6.991659 2.809265 2.432103 6.449725 7.832641 2.467401 1.408798 6.837314 8.157580 1.421250 0.000000 6.296547 5.407239 5.178469 4.372353 5.349413 2.850498 6.613587 6.114944 2.450923 2.449375 7.607572 6.730378 1.413776 1.414348 8.092346 7.698171 0.000000 3.845817 2.606634 1.104270 2.200204 2.108884 2.791955 4.611313 3.992870 3.825987 3.142918 6.018971 5.073697 4.843461 4.323722 6.762066 6.366943 5.053734 0.000000 3.134161 3.211174 1.107969 2.185017 2.140350 3.507866 4.411711 4.305421 4.425559 4.284607 5.749371 5.601869 5.718461 5.610179 6.755609 6.694267 6.222121 1.786945 0.000000 2.998811 3.997245 2.189299 1.106342 2.803959 2.171474 4.544023 4.811761 2.706971 3.421211 5.731864 6.168198 4.100001 4.604343 6.893853 7.078070 4.878807 3.102673 2.537516 0.000000 4.378797 4.524055 2.165844 1.106554 3.484857 2.166034 5.780211 5.683186 3.407508 2.706252 7.100703 6.959699 4.587916 4.093603 8.140665 8.080246 4.866019 2.544779 2.413778 1.778051 0.000000 3.290258 3.850453 3.549693 2.765511 3.264155 2.178353 4.016305 4.223204 1.096852 3.433952 4.949671 5.291502 2.177145 3.918711 5.871157 6.017334 3.442479 4.170736 4.393870 2.501340 3.733651 0.000000 5.912445 4.959030 3.425808 2.752383 4.498863 2.179442 6.791903 6.228739 3.434686 1.097836 8.129319 7.186901 3.916919 2.176266 8.864877 8.452250 3.441605 2.989263 4.138775 3.747826 2.509646 4.342917 0.000000 3.138278 4.593124 5.932450 6.455806 4.575065 6.800000 2.188199 3.477249 6.155702 8.068354 1.094186 3.964653 6.945389 8.689212 2.183056 3.459157 8.191683 6.683137 6.175679 5.943590 7.459989 5.251932 8.721436 0.000000 4.836504 2.762614 5.244341 6.277708 4.039164 6.089682 3.452122 2.168881 5.855284 6.605115 3.964225 1.093873 6.167399 6.885200 3.462180 2.192819 6.680645 5.086219 5.903726 6.642333 7.192102 5.787628 7.084799 5.058404 0.000000 5.525291 5.269982 5.507750 4.735983 5.196663 3.451174 5.652961 5.509764 2.176724 3.915105 6.348116 6.095189 1.096015 3.438178 6.846874 6.732463 2.179386 5.745025 6.520839 4.800341 5.535759 2.502427 5.012925 6.775294 6.335297 0.000000 7.394968 6.127722 5.429251 4.729300 6.050026 3.453202 7.872895 7.165023 3.917912 2.177567 9.051023 7.798777 3.438230 1.096064 9.541001 8.976910 2.180103 4.954216 6.352120 5.554227 4.796554 5.014759 2.502447 9.717405 7.539556 4.346484 0.000000 5.064900 5.323998 7.380101 8.100491 5.883857 8.164211 3.414450 3.916661 7.435892 9.222893 2.170832 3.447178 7.890104 9.596247 1.095379 2.182434 8.983235 7.848929 7.779424 7.834561 9.156377 6.729866 9.917666 2.504766 4.363763 7.590790 10.522887 0.000000 5.697962 4.666577 7.129768 8.043264 5.697597 7.893518 3.904270 3.426358 7.325243 8.639362 3.452031 2.170770 7.572578 8.852818 2.180232 1.095121 8.350698 7.244341 7.686536 8.119559 9.062524 6.953841 9.262029 4.353968 2.528797 7.408062 9.609120 2.503883 0.000000 7.252311 6.263762 6.236969 5.468181 6.332321 3.946337 7.416082 6.870731 3.444818 3.443410 8.314201 7.324069 2.181934 2.182071 8.675134 8.221591 1.095841 6.057594 7.293654 5.955090 5.941410 4.348059 4.347164 8.913889 7.202542 2.513995 2.514257 9.509889 8.771273 0.000000 C15H13NS 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 0 226.23219999999986 AuxInfo=1/0/N:17,13,14,16,15,9,10,12,11,4,3,6,8,7,5,2,1/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.2/rA:30SN2CCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;s3;s1s2s3;s4;s1;s2s7;s6;s6;s7;s8;s9;s10;s11;s12s15;s13s14;s3;s3;s4;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7831059 0.2517868 0.2237735 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= 8778 NPrTT= 44351 LenC2= 7897 LenP2D= 25686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 7.51D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1030.96537174654 -1030.88631896568 0.079052780859 -1031.13654413257 -0.250225166883 -1031.21740188650 -0.080857753937 -1031.26716113977 -0.049759253265 -1031.27086108315 -0.003699943380 -1031.27149422951 -0.000633146360 -1031.27155323708 -0.000059007572 -1031.27155875620 -0.000005519122 -1031.27168844121 -0.000129685005 -1031.27168824868 0.000000192527 -1031.27168876643 -0.000000517746 -1031.27168897632 -0.000000209891 -1031.27168901606 -0.000000039746 -1031.27168901947 -0.000000003407 -1031.27168901962 -0.000000000152 -1031.27168901962 -0.000000000002 -1031.27168901962 0.000000000004 -1031.27168902 18 1.026876313663e+03 -4.784048539430e+03 1.541872358942e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 402653184 MDV= 183882438 LenX= 183882438 LenY= 183840381 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940965. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.55D-15 1.08D-09 XBig12= 3.76D+02 8.38D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.55D-15 1.08D-09 XBig12= 1.01D+02 1.31D+00. 90 vectors produced by pass 2 Test12= 9.55D-15 1.08D-09 XBig12= 6.51D-01 1.02D-01. 90 vectors produced by pass 3 Test12= 9.55D-15 1.08D-09 XBig12= 2.74D-04 1.28D-03. 66 vectors produced by pass 4 Test12= 9.55D-15 1.08D-09 XBig12= 4.47D-08 2.95D-05. 8 vectors produced by pass 5 Test12= 9.55D-15 1.08D-09 XBig12= 8.74D-12 2.21D-07. 3 vectors produced by pass 6 Test12= 9.55D-15 1.08D-09 XBig12= 1.72D-15 4.02D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 437 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.839 -27.417 174.990 31.983 8.784 142.532 358.163 -71.614 369.917 95.101 47.457 321.400 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1773.300S 2018-01-10T00:30:24.000+01:00 -88.11444 -14.01072 -9.97487 -9.94615 -9.94580 -9.92112 -9.92044 -9.91590 -9.91393 -9.91282 -9.91251 -9.91156 -9.90333 -9.90236 -9.90194 -9.90189 -9.89984 -7.71578 -5.73745 -5.73359 -5.72708 -0.89137 -0.78148 -0.77501 -0.73538 -0.72326 -0.68564 -0.67215 -0.66973 -0.64933 -0.59733 -0.55420 -0.54486 -0.54201 -0.52298 -0.50294 -0.45743 -0.44769 -0.43945 -0.42981 -0.41216 -0.40493 -0.39781 -0.39608 -0.37461 -0.36953 -0.36524 -0.36068 -0.35501 -0.34060 -0.32918 -0.31917 -0.31282 -0.30429 -0.30233 -0.29298 -0.29046 -0.26951 -0.22932 -0.22260 -0.21896 -0.21396 -0.21277 -0.07014 -0.04254 -0.03487 -0.03349 -0.02013 -0.00807 0.03784 0.09125 0.09690 0.10005 0.10741 0.11372 0.11883 0.12875 0.13222 0.13730 0.13873 0.14248 0.14811 0.14881 0.15893 0.16548 0.17239 0.17928 0.19158 0.19794 0.21607 0.21752 0.22609 0.23288 0.25236 0.26098 0.26584 0.27000 0.27882 0.28936 0.29406 0.30723 0.31191 0.32292 0.32702 0.33047 0.33665 0.34364 0.35009 0.35125 0.35896 0.36420 0.36861 0.37364 0.37482 0.38344 0.38518 0.38636 0.38954 0.40006 0.40620 0.41186 0.41570 0.42595 0.42754 0.43973 0.44616 0.44721 0.46260 0.47962 0.48805 0.49879 0.50663 0.51515 0.52523 0.54555 0.56812 0.57175 0.57861 0.59994 0.60427 0.61137 0.61338 0.63013 0.63391 0.64130 0.65900 0.67306 0.69125 0.71305 0.71592 0.72967 0.74112 0.77708 0.81308 0.87141 0.90028 0.91344 0.91975 0.92569 0.93726 0.95347 0.96719 0.98453 0.99127 1.00789 1.02468 1.04344 1.07518 1.11224 1.12268 1.13322 1.13856 1.15753 1.16863 1.19336 1.24053 1.27326 1.28420 1.32689 1.38113 1.44286 1.47304 1.50812 5.11547 5.12500 5.23874 7.49733 22.29010 22.32026 22.46917 22.53134 22.54144 22.55797 22.56399 22.62062 22.63830 22.65337 22.66473 22.66797 22.67824 22.76596 22.78286 31.54856 191.76733 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 S N 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 0.187683 -0.004887 -0.471711 -0.564237 -0.111765 0.504561 -0.335588 0.327220 -0.393291 -0.409850 -0.279385 -0.346237 -0.221916 -0.223358 -0.237556 -0.214911 -0.241260 0.253767 0.232005 0.225220 0.219859 0.237009 0.227495 0.245304 0.259391 0.224755 0.223185 0.229894 0.231647 0.226958 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 S N C C C C C C C C C C C C C C C 0.187683 -0.004887 0.014062 -0.119159 -0.111765 0.504561 -0.335588 0.327220 -0.156282 -0.182355 -0.034081 -0.086846 0.002839 -0.000173 -0.007663 0.016736 -0.014302 0.00000 -7.17325063e-02 -9.96565333e-02 -1.92254223e-01 2.09839318e+02 -2.74172740e+01 1.74990099e+02 3.19825945e+01 8.78379540e+00 1.42531625e+02 -13.9095 -1.8644 0.0004 0.0014 0.0023 8.6353 15.3514 20.8817 34.2452 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5401 20.5731 34.1645 86.1618 104.6029 161.3251 189.7543 257.3546 276.6163 342.8658 362.8851 385.8767 402.7256 430.9470 460.3144 483.9770 488.4241 526.6555 536.2488 576.9484 603.3100 618.2326 643.9614 678.8347 704.0424 735.2324 752.7208 765.3118 767.9988 837.9819 852.2959 864.9589 887.6643 911.6049 934.1784 948.0413 976.1287 985.4369 990.1149 994.0584 1010.1116 1013.3079 1027.1100 1037.8768 1061.5162 1095.3622 1120.0127 1168.6552 1171.9201 1185.6318 1188.5673 1200.3847 1219.1742 1230.3003 1274.2422 1305.0449 1330.4641 1338.6818 1375.3164 1383.5681 1430.3908 1440.5531 1442.1799 1444.8098 1472.4294 1484.8308 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