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:-.9626,1.0024,-1.3784;-3.2099,-.5155,1.2368;-1.8382,-.2079,-.5762;1.8198,-2.1159,.7679;.3031,-1.9781,.6546;2.619,-.9478,.1889;-.2051,-2.0595,-.7802;2.377,.3814,.8958;-1.6459,-1.601,-.9478;3.1538,1.5525,.3011;4.666,1.423,.4141;-2.547,.2264,.5146;-2.3722,1.6638,.6433;-1.5571,2.1814,-.2888;2.1323,-3.0414,.2741;2.0863,-2.2336,1.8225;-.0093,-1.0368,1.115;-.1766,-2.7654,1.2424;2.4021,-.8307,-.8782;3.6802,-1.2052,.2455;-.1462,-3.0913,-1.1354;.4352,-1.4818,-1.4533;2.6297,.2787,1.9573;1.3124,.6294,.8601;-2.3149,-2.183,-.3155;-1.976,-1.7446,-1.978;2.8727,1.6723,-.7501;2.8385,2.4718,.8019;5.0511,.5743,-.1524;5.1673,2.3152,.0364;4.9737,1.2905,1.4536;-2.852,2.2348,1.4233;-1.2633,3.2132,-.4131; 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 1052.1453439441 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 5.778e-05 Time for diagonalization 0.164 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.111 sec Total time needed 0.277 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:-.9626,1.0024,-1.3784;-3.2099,-.5155,1.2368;-1.8382,-.2079,-.5762;1.8198,-2.1159,.7679;.3031,-1.9781,.6546;2.619,-.9478,.1889;-.2051,-2.0595,-.7802;2.377,.3814,.8958;-1.6459,-1.601,-.9478;3.1538,1.5525,.3011;4.666,1.423,.4141;-2.547,.2264,.5146;-2.3722,1.6638,.6433;-1.5571,2.1814,-.2888;2.1323,-3.0414,.2741;2.0863,-2.2336,1.8225;-.0093,-1.0368,1.115;-.1766,-2.7654,1.2424;2.4021,-.8307,-.8782;3.6802,-1.2052,.2455;-.1462,-3.0913,-1.1354;.4352,-1.4818,-1.4533;2.6297,.2787,1.9573;1.3124,.6294,.8601;-2.3149,-2.183,-.3155;-1.976,-1.7446,-1.978;2.8727,1.6723,-.7501;2.8385,2.4718,.8019;5.0511,.5743,-.1524;5.1673,2.3152,.0364;4.9737,1.2905,1.4536;-2.852,2.2348,1.4233;-1.2633,3.2132,-.4131; 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:-.9626,1.0024,-1.3784;-3.2099,-.5155,1.2368;-1.8382,-.2079,-.5762;1.8198,-2.1159,.7679;.3031,-1.9781,.6546;2.619,-.9478,.1889;-.2051,-2.0595,-.7802;2.377,.3814,.8958;-1.6459,-1.601,-.9478;3.1538,1.5525,.3011;4.666,1.423,.4141;-2.547,.2264,.5146;-2.3722,1.6638,.6433;-1.5571,2.1814,-.2888;2.1323,-3.0414,.2741;2.0863,-2.2336,1.8225;-.0093,-1.0368,1.115;-.1766,-2.7654,1.2424;2.4021,-.8307,-.8782;3.6802,-1.2052,.2455;-.1462,-3.0913,-1.1354;.4352,-1.4818,-1.4533;2.6297,.2787,1.9573;1.3124,.6294,.8601;-2.3149,-2.183,-.3155;-1.976,-1.7446,-1.978;2.8727,1.6723,-.7501;2.8385,2.4718,.8019;5.0511,.5743,-.1524;5.1673,2.3152,.0364;4.9737,1.2905,1.4536;-2.852,2.2348,1.4233;-1.2633,3.2132,-.4131; 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! ( 0.3s) GEPOL surface points 1293 GEPOL Volume 1735.8859 GEPOL Surface-area 884.8710 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.5s -958.85378337 1052.14534394 -2010.99912731 -3398.59356690 1387.59443959 -0.02622604 -1914.37426171 955.52047834 2.00348847 57.999797228951 57.999797228951 115.999594457902 -75.351038849552 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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107.8710 108.2480 108.3002 108.4835 108.7491 108.7875 108.8414 109.3273 109.5752 109.6410 109.7834 110.0649 110.2671 110.4426 110.6091 110.9390 111.1893 111.3769 111.7869 112.0522 112.1983 112.8000 113.1527 113.3319 113.5368 113.8006 113.8689 114.1982 114.2288 114.4989 114.6815 114.9712 115.1225 115.2693 115.6496 115.6637 115.9289 116.0672 116.1760 116.4515 116.5594 116.7444 117.1548 117.3197 117.5206 117.7001 118.1500 118.4558 118.6204 118.8608 118.9851 119.6406 119.7004 120.1883 120.3056 120.5547 120.9731 121.0747 121.3950 121.7109 121.7570 121.8022 122.2583 122.3729 122.6329 123.1288 123.4305 123.5211 123.7330 123.7987 124.2034 124.7157 125.0154 125.2566 125.5314 125.9527 126.4998 127.2906 127.6610 127.8781 128.1211 128.5076 129.2542 129.3573 129.6963 129.9446 130.3227 130.4535 130.6955 130.8425 131.1751 131.5933 131.9251 132.2699 132.4274 132.6044 133.6149 133.8161 134.1014 134.4200 134.8698 135.2028 135.4136 136.0248 136.2172 136.3778 136.5447 137.0458 137.3655 137.4447 137.7803 138.2158 138.3399 138.7051 139.3034 139.6297 140.0063 140.0941 140.8406 141.2033 141.3729 141.4879 141.6623 142.1949 142.5133 142.6306 142.9462 143.1215 144.1879 144.3258 145.0743 145.2993 145.5308 146.2413 146.7868 147.0047 147.3668 148.0732 148.4458 148.8975 149.1073 149.2723 149.5693 150.0420 150.4826 151.3181 151.6288 152.0554 152.1325 152.3042 152.7973 152.9540 153.4930 153.5785 153.9413 154.0736 154.4018 154.6607 154.8493 154.9946 155.1768 155.3534 155.5675 156.5644 156.6452 157.1586 157.4296 157.5918 157.8306 158.1650 158.7982 159.1429 159.4227 160.0159 160.0358 160.2694 160.5960 161.2490 162.4181 162.7666 162.8433 165.6014 167.6517 170.6218 176.7804 176.8637 182.2246 187.0103 187.7108 188.6197 188.8517 190.9444 193.5724 195.4189 197.7001 207.1454 246.0376 260.3675 260.6660 553.4343 618.5612 637.1610 638.2887 639.4279 639.7886 640.8187 641.0841 642.5866 643.2445 643.8977 646.6284 896.0795 1199.4190 -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 0.114314 -0.588573 -0.065700 -0.154694 -0.147878 -0.130896 -0.132473 -0.120825 -0.087675 -0.107970 -0.276871 0.319886 -0.261374 -0.059889 0.076228 0.076843 0.072658 0.091686 0.064429 0.082691 0.091077 0.076609 0.071809 0.052585 0.100675 0.133187 0.049874 0.070272 0.079066 0.091571 0.080147 0.161910 0.177302 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 15.8857 8.5886 7.0657 6.1547 6.1479 6.1309 6.1325 6.1208 6.0877 6.1080 6.2769 5.6801 6.2614 6.0599 0.9238 0.9232 0.9273 0.9083 0.9356 0.9173 0.9089 0.9234 0.9282 0.9474 0.8993 0.8668 0.9501 0.9297 0.9209 0.9084 0.9199 0.8381 0.8227 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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