Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 2 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.698,1.5733,-.0663;-3.5587,-1.688,-.2926;-1.9791,-.0855,.1163;1.6716,.1805,-.6836;.6452,-.6965,-1.3959;2.7588,-.5951,.0493;-.1393,-1.6492,-.4986;3.8351,.308,.6365;-.9444,-.9841,.6076;4.9338,-.4559,1.3634;6.0052,.4554,1.9413;-3.2004,-.5115,-.3326;-3.9461,.6344,-.8217;-3.2575,1.7846,-.7361;1.1796,.858,.0232;2.1384,.8326,-1.4279;1.1611,-1.2945,-2.1527;-.0481,-.0588,-1.9518;3.2202,-1.3107,-.6405;2.3182,-1.1922,.8545;.5385,-2.3586,-.0168;-.8127,-2.251,-1.113;3.3724,1.0223,1.3267;4.2814,.9081,-.1642;-.3028,-.4242,1.2894;-1.4388,-1.7413,1.2158;4.4904,-1.0534,2.1659;5.3942,-1.17,.6737;6.7813,-.1123,2.4563;6.492,1.0409,1.1589;5.5814,1.159,2.6605;-4.9479,.548,-1.2134;-3.5785,2.7728,-1.0312; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 1008.1645375322 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 4.427e-05 Time for diagonalization 0.169 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.116 sec Total time needed 0.287 sec 16 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.698,1.5733,-.0663;-3.5587,-1.688,-.2926;-1.9791,-.0855,.1163;1.6716,.1805,-.6836;.6452,-.6965,-1.3959;2.7588,-.5951,.0493;-.1393,-1.6492,-.4986;3.8351,.308,.6365;-.9444,-.9841,.6076;4.9338,-.4559,1.3634;6.0052,.4554,1.9413;-3.2004,-.5115,-.3326;-3.9461,.6344,-.8217;-3.2575,1.7846,-.7361;1.1796,.858,.0232;2.1384,.8326,-1.4279;1.1611,-1.2945,-2.1527;-.0481,-.0588,-1.9518;3.2202,-1.3107,-.6405;2.3182,-1.1922,.8545;.5385,-2.3586,-.0168;-.8127,-2.251,-1.113;3.3724,1.0223,1.3267;4.2814,.908,-.1642;-.3028,-.4242,1.2894;-1.4388,-1.7413,1.2158;4.4904,-1.0534,2.1659;5.3942,-1.17,.6737;6.7813,-.1123,2.4563;6.492,1.0409,1.1589;5.5814,1.159,2.6605;-4.9479,.548,-1.2134;-3.5785,2.7728,-1.0312; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-1.698,1.5733,-.0663;-3.5587,-1.688,-.2926;-1.9791,-.0855,.1163;1.6716,.1805,-.6836;.6452,-.6965,-1.3959;2.7588,-.5951,.0493;-.1393,-1.6492,-.4986;3.8351,.308,.6365;-.9444,-.9841,.6076;4.9338,-.4559,1.3634;6.0052,.4554,1.9413;-3.2004,-.5115,-.3326;-3.9461,.6344,-.8217;-3.2575,1.7846,-.7361;1.1796,.858,.0232;2.1384,.8326,-1.4279;1.1611,-1.2945,-2.1527;-.0481,-.0588,-1.9518;3.2202,-1.3107,-.6405;2.3182,-1.1922,.8545;.5385,-2.3586,-.0168;-.8127,-2.251,-1.113;3.3724,1.0223,1.3267;4.2814,.9081,-.1642;-.3028,-.4242,1.2894;-1.4388,-1.7413,1.2158;4.4904,-1.0534,2.1659;5.3942,-1.17,.6737;6.7813,-.1123,2.4563;6.492,1.0409,1.1589;5.5814,1.159,2.6605;-4.9479,.548,-1.2134;-3.5785,2.7728,-1.0312; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S O N C H 2.4900 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.2s) GEPOL surface points 1235 GEPOL Volume 1714.1257 GEPOL Surface-area 922.3061 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -958.85576683 1008.16453753 -1967.02030436 -3310.53788164 1343.51757728 -0.02641451 -1914.38198255 955.52621572 2.00348452 58.000166115093 58.000166115093 116.000332230187 -75.350608553025 0 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 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107.7524 108.2287 108.4610 108.5989 108.6753 108.9425 109.2123 109.3557 109.5635 109.7176 109.8709 110.0659 110.3226 110.5165 110.9035 111.0244 111.1105 111.5923 111.6897 112.1311 112.4884 112.7188 112.9283 113.0729 113.1757 113.4143 113.6713 113.8391 113.9145 114.2010 114.3054 114.3969 114.6207 114.8650 115.0795 115.2744 115.4848 115.8097 116.1196 116.4035 116.5649 116.8829 116.9256 117.3998 117.4954 117.8124 118.4850 118.7040 118.8268 119.0861 119.1376 119.4656 119.6864 119.9267 120.0718 120.5072 120.6163 120.8067 121.0926 121.2548 121.3975 121.6132 121.7904 122.0761 122.2689 122.5968 122.8123 123.2637 123.3556 123.5282 123.9242 124.0740 124.2656 124.7825 125.1910 125.9762 126.5353 126.6765 126.9538 127.3104 127.7512 128.2908 128.6516 129.1294 129.2922 129.6190 130.0178 130.2082 130.6064 131.0331 131.2112 131.5127 131.7025 131.7887 132.8081 132.9390 133.1662 133.7554 134.0829 134.4890 134.6022 135.1568 135.4748 135.8254 135.9578 136.5296 136.5940 136.9940 137.1709 137.5676 138.0849 138.1885 138.5586 138.8362 139.1752 139.3565 139.6347 140.0520 140.4033 140.6867 140.8616 141.0275 141.3943 142.0174 142.3727 142.8171 143.3244 144.2028 144.5283 145.3843 145.4551 145.8692 146.1208 146.4685 146.9043 147.2029 147.7130 148.1969 148.3819 148.6552 148.9143 149.2640 149.4401 149.9454 150.7280 150.8850 151.3790 151.6477 151.9659 152.2970 152.9202 153.0524 153.2297 153.3247 153.4413 153.6820 154.2903 154.4498 154.7272 154.8106 155.1066 155.3927 155.5043 155.6722 156.0194 156.3458 157.2941 157.7848 157.9597 158.5060 158.5702 158.9062 159.0316 159.8378 160.0243 160.4458 160.7703 161.4088 161.6100 162.1599 162.3712 164.7019 167.1239 170.5217 176.6477 176.9209 182.3115 186.6954 187.4724 188.5870 188.8591 190.2760 193.8469 195.4810 197.6830 207.0737 245.1841 259.6365 260.9751 554.3005 617.9392 636.1561 637.0707 638.4782 639.3967 640.8761 642.2812 642.6626 643.4353 644.1925 646.1539 896.3635 1199.1763 0.0000000 0 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 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.114368 -0.595693 -0.048269 -0.102801 -0.200496 -0.118982 -0.122289 -0.115607 -0.123083 -0.075872 -0.285708 0.347831 -0.280141 -0.056348 0.055167 0.080367 0.084490 0.089429 0.065152 0.058138 0.089878 0.089865 0.058819 0.057244 0.125851 0.112094 0.055575 0.054261 0.090770 0.078136 0.078493 0.161761 0.177600 0 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 S O N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 15.8856 8.5957 7.0483 6.1028 6.2005 6.1190 6.1223 6.1156 6.1231 6.0759 6.2857 5.6522 6.2801 6.0563 0.9448 0.9196 0.9155 0.9106 0.9348 0.9419 0.9101 0.9101 0.9412 0.9428 0.8741 0.8879 0.9444 0.9457 0.9092 0.9219 0.9215 0.8382 0.8224 16.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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